Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------------- Trimethyl borate((CH3O)3B) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.00003 -0.00008 0.00018 O 0.03109 -0.00016 1.36831 C 1.27406 0.0011 2.05886 O -1.20023 -0.00166 -0.65716 C -2.42017 -0.00266 0.07335 O 1.16935 0.00156 -0.71084 C 1.14596 0.00184 -2.1325 H 1.05437 0.01204 3.13014 H 1.86271 -0.89242 1.82119 H 1.87082 0.88442 1.80428 H 0.62619 0.88436 -2.52266 H 2.18356 0.01367 -2.4779 H 0.64678 -0.89246 -2.52293 H -2.50283 -0.89081 0.71025 H -2.50489 0.88608 0.70916 H -3.23766 -0.00405 -0.65309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000028 -0.000075 0.000177 2 8 0 0.031088 -0.000163 1.368311 3 6 0 1.274060 0.001097 2.058858 4 8 0 -1.200232 -0.001656 -0.657161 5 6 0 -2.420168 -0.002659 0.073347 6 8 0 1.169353 0.001558 -0.710841 7 6 0 1.145963 0.001836 -2.132502 8 1 0 1.054374 0.012044 3.130138 9 1 0 1.862709 -0.892417 1.821192 10 1 0 1.870820 0.884417 1.804277 11 1 0 0.626194 0.884357 -2.522656 12 1 0 2.183557 0.013668 -2.477899 13 1 0 0.646781 -0.892459 -2.522930 14 1 0 -2.502826 -0.890811 0.710246 15 1 0 -2.504895 0.886083 0.709158 16 1 0 -3.237662 -0.004055 -0.653094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 O 1.368487 0.000000 3 C 2.421018 1.421913 0.000000 4 O 1.368474 2.370377 3.674084 0.000000 5 C 2.421303 2.772290 4.193995 1.421931 0.000000 6 O 1.368528 2.370343 2.771678 2.370195 3.674184 7 C 2.421052 3.674050 4.193318 2.771511 4.193218 8 H 3.302794 2.037473 1.093628 4.407615 4.627810 9 H 2.753533 2.087116 1.096065 4.039467 4.710591 10 H 2.745354 2.087382 1.095988 4.034249 4.711221 11 H 2.745722 4.034372 4.710643 2.756976 4.099554 12 H 3.302854 4.407567 4.627041 3.842570 5.263402 13 H 2.753308 4.039434 4.710065 2.772378 4.115650 14 H 2.749889 2.765325 4.108421 2.087379 1.096033 15 H 2.750013 2.766067 4.109184 2.087356 1.096037 16 H 3.302940 3.843282 5.264062 2.037436 1.093624 6 7 8 9 10 6 O 0.000000 7 C 1.421854 0.000000 8 H 3.842714 5.263447 0.000000 9 H 2.773288 4.116444 1.784599 0.000000 10 H 2.756323 4.099097 1.784804 1.776933 0.000000 11 H 2.087350 1.096003 5.735708 4.853340 4.502382 12 H 2.037461 1.093635 5.720588 4.405237 4.380986 13 H 2.087107 1.096075 5.739463 4.511084 4.835316 14 H 4.037414 4.710806 4.395986 4.504675 4.845319 15 H 4.037187 4.710169 4.392435 4.845167 4.510673 16 H 4.407397 4.626538 5.721422 5.738036 5.738000 11 12 13 14 15 11 H 0.000000 12 H 1.784792 0.000000 13 H 1.776935 1.784593 0.000000 14 H 4.836697 5.739732 4.513696 0.000000 15 H 4.499816 5.735853 4.852078 1.776896 0.000000 16 H 4.383369 5.720126 4.401641 1.784661 1.784663 16 16 H 0.000000 Stoichiometry C3H9BO3 Framework group C1[X(C3H9BO3)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000122 -0.000131 0.000075 2 8 0 -0.785165 -1.121052 -0.000053 3 6 0 -2.202397 -1.005771 0.000004 4 8 0 1.363150 -0.119338 0.000382 5 6 0 1.972647 -1.404017 -0.000167 6 8 0 -0.578330 1.240249 -0.000068 7 6 0 0.230036 2.409955 -0.000111 8 1 0 -2.614123 -2.018872 -0.011396 9 1 0 -2.559438 -0.482116 0.894245 10 1 0 -2.558335 -0.462125 -0.882575 11 1 0 0.878175 2.446800 -0.883163 12 1 0 -0.441485 3.273082 -0.010673 13 1 0 0.862736 2.457034 0.893675 14 1 0 1.688750 -1.980434 0.887771 15 1 0 1.689539 -1.979258 -0.889124 16 1 0 3.055840 -1.253333 0.000413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6301110 2.6292494 1.3483284 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom B1 Shell 1 S 6 bf 1 - 1 -0.000229924687 -0.000248402162 0.000142583089 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 Atom B1 Shell 2 SP 3 bf 2 - 5 -0.000229924687 -0.000248402162 0.000142583089 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 Atom B1 Shell 3 SP 1 bf 6 - 9 -0.000229924687 -0.000248402162 0.000142583089 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 Atom B1 Shell 4 D 1 bf 10 - 15 -0.000229924687 -0.000248402162 0.000142583089 0.6000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -1.483746634945 -2.118481629598 -0.000099930612 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 6 SP 3 bf 17 - 20 -1.483746634945 -2.118481629598 -0.000099930612 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 7 SP 1 bf 21 - 24 -1.483746634945 -2.118481629598 -0.000099930612 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -1.483746634945 -2.118481629598 -0.000099930612 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.161928034725 -1.900630920758 0.000007885305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -4.161928034725 -1.900630920758 0.000007885305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -4.161928034725 -1.900630920758 0.000007885305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.161928034725 -1.900630920758 0.000007885305 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 2.575980423594 -0.225515959615 0.000722278085 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O4 Shell 14 SP 3 bf 47 - 50 2.575980423594 -0.225515959615 0.000722278085 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O4 Shell 15 SP 1 bf 51 - 54 2.575980423594 -0.225515959615 0.000722278085 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 2.575980423594 -0.225515959615 0.000722278085 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.727761976762 -2.653208161065 -0.000315611555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.727761976762 -2.653208161065 -0.000315611555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.727761976762 -2.653208161065 -0.000315611555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.727761976762 -2.653208161065 -0.000315611555 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 21 S 6 bf 76 - 76 -1.092885701219 2.343731467518 -0.000128100101 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 22 SP 3 bf 77 - 80 -1.092885701219 2.343731467518 -0.000128100101 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 23 SP 1 bf 81 - 84 -1.092885701219 2.343731467518 -0.000128100101 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 24 D 1 bf 85 - 90 -1.092885701219 2.343731467518 -0.000128100101 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 0.434704275694 4.554155593753 -0.000209533654 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 0.434704275694 4.554155593753 -0.000209533654 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 0.434704275694 4.554155593753 -0.000209533654 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 0.434704275694 4.554155593753 -0.000209533654 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 29 S 3 bf 106 - 106 -4.939976811303 -3.815114585739 -0.021534659221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 30 S 1 bf 107 - 107 -4.939976811303 -3.815114585739 -0.021534659221 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 108 - 108 -4.836636348330 -0.911067050761 1.689877997074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 109 - 109 -4.836636348330 -0.911067050761 1.689877997074 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 110 - 110 -4.834552854179 -0.873289514700 -1.667825750689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 111 - 111 -4.834552854179 -0.873289514700 -1.667825750689 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 1.659509793041 4.623782475099 -1.668936515220 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 1.659509793041 4.623782475099 -1.668936515220 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -0.834285370855 6.185228306156 -0.020169379337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -0.834285370855 6.185228306156 -0.020169379337 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 1.630335592654 4.643121507284 1.688800987059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 1.630335592654 4.643121507284 1.688800987059 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 3.191274913472 -3.742477034734 1.677644858741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 3.191274913472 -3.742477034734 1.677644858741 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 3.192766167311 -3.740255710556 -1.680200973586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 3.192766167311 -3.740255710556 -1.680200973586 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.774700535803 -2.368456479263 0.000780100180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.774700535803 -2.368456479263 0.000780100180 0.1612777588D+00 0.1000000000D+01 There are 123 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -370.386425573 A.U. after 12 cycles Convg = 0.2928D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 25 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 269 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14361 -19.14361 -19.14360 -10.22581 -10.22579 Alpha occ. eigenvalues -- -10.22578 -6.79169 -1.04166 -1.00126 -1.00125 Alpha occ. eigenvalues -- -0.69298 -0.68110 -0.68109 -0.52533 -0.49712 Alpha occ. eigenvalues -- -0.49711 -0.46192 -0.43555 -0.43554 -0.42997 Alpha occ. eigenvalues -- -0.42996 -0.41283 -0.33263 -0.32255 -0.31301 Alpha occ. eigenvalues -- -0.31299 -0.27612 -0.27611 Alpha virt. eigenvalues -- 0.08698 0.09591 0.12230 0.12232 0.14958 Alpha virt. eigenvalues -- 0.16250 0.16937 0.16938 0.17679 0.17680 Alpha virt. eigenvalues -- 0.18169 0.18171 0.20823 0.27559 0.36956 Alpha virt. eigenvalues -- 0.36966 0.42827 0.50726 0.50734 0.53531 Alpha virt. eigenvalues -- 0.55496 0.56687 0.56689 0.61555 0.62193 Alpha virt. eigenvalues -- 0.62202 0.67934 0.68732 0.68733 0.84244 Alpha virt. eigenvalues -- 0.84669 0.84671 0.85618 0.85618 0.86772 Alpha virt. eigenvalues -- 0.90392 0.93970 0.93970 0.97646 1.02097 Alpha virt. eigenvalues -- 1.02100 1.02330 1.02333 1.08310 1.11386 Alpha virt. eigenvalues -- 1.11396 1.19017 1.25373 1.25375 1.38105 Alpha virt. eigenvalues -- 1.43439 1.43458 1.50942 1.53299 1.53302 Alpha virt. eigenvalues -- 1.56352 1.56353 1.56827 1.64669 1.73640 Alpha virt. eigenvalues -- 1.73644 1.82583 1.95192 1.95194 2.00012 Alpha virt. eigenvalues -- 2.07450 2.07459 2.08396 2.08841 2.08850 Alpha virt. eigenvalues -- 2.10730 2.16411 2.24234 2.24246 2.25287 Alpha virt. eigenvalues -- 2.25305 2.35584 2.41569 2.51703 2.51712 Alpha virt. eigenvalues -- 2.55749 2.55760 2.73617 2.83442 2.83454 Alpha virt. eigenvalues -- 2.96457 3.11410 3.11425 3.63991 4.06475 Alpha virt. eigenvalues -- 4.15391 4.15401 4.29967 4.29971 4.33371 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14361 -19.14361 -19.14360 -10.22581 -10.22579 1 1 B 1S -0.00004 -0.00006 -0.00007 -0.00006 -0.00005 2 2S 0.00014 0.00022 0.00024 -0.00053 -0.00052 3 2PX 0.00043 -0.00014 -0.00012 0.00009 -0.00008 4 2PY -0.00002 -0.00033 0.00032 -0.00004 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00111 -0.00178 -0.00191 0.00050 0.00049 7 3PX -0.00315 -0.00005 0.00188 0.00130 -0.00204 8 3PY -0.00122 0.00286 -0.00196 -0.00156 -0.00022 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00020 -0.00006 -0.00001 0.00025 0.00018 11 4YY -0.00017 0.00011 0.00006 0.00006 0.00012 12 4ZZ -0.00010 -0.00016 -0.00017 -0.00006 -0.00006 13 4XY 0.00004 0.00016 -0.00017 -0.00011 0.00016 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S -0.23939 0.95841 0.09696 0.00001 -0.00008 17 2S -0.00597 0.02469 0.00254 0.00008 -0.00001 18 2PX 0.00014 -0.00053 0.00001 -0.00008 0.00004 19 2PY -0.00011 0.00060 0.00006 0.00000 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00428 0.01368 0.00142 -0.00065 0.00113 22 3PX -0.00025 0.00061 -0.00035 0.00027 0.00013 23 3PY -0.00041 0.00018 0.00035 0.00008 -0.00047 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00216 -0.00837 -0.00083 0.00001 -0.00074 26 4YY 0.00211 -0.00822 -0.00085 0.00008 -0.00009 27 4ZZ 0.00216 -0.00812 -0.00077 -0.00002 0.00007 28 4XY -0.00004 -0.00002 0.00001 0.00002 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.00001 0.00001 0.02688 0.99108 32 2S 0.00010 0.00018 0.00004 0.00125 0.04909 33 2PX -0.00003 0.00044 0.00001 0.00008 0.00089 34 2PY 0.00006 -0.00009 0.00008 -0.00004 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00024 -0.00146 -0.00039 0.00007 -0.01395 37 3PX -0.00036 -0.00069 -0.00006 0.00030 -0.00024 38 3PY -0.00043 0.00024 -0.00020 0.00024 -0.00069 39 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 40 4XX -0.00008 0.00047 0.00003 -0.00018 -0.00884 41 4YY 0.00006 0.00000 0.00005 -0.00025 -0.00903 42 4ZZ 0.00005 0.00002 0.00001 -0.00025 -0.00909 43 4XY 0.00000 -0.00008 0.00002 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.96203 0.23276 0.07481 -0.00008 -0.00007 47 2S 0.02472 0.00600 0.00212 0.00000 -0.00032 48 2PX -0.00024 -0.00008 -0.00006 -0.00005 0.00005 49 2PY -0.00077 -0.00012 -0.00006 0.00001 -0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.01396 0.00354 0.00027 0.00105 0.00178 52 3PX -0.00055 -0.00027 0.00029 0.00034 -0.00039 53 3PY 0.00050 -0.00042 0.00004 0.00035 0.00018 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00831 -0.00201 -0.00062 -0.00021 -0.00023 56 4YY -0.00837 -0.00204 -0.00056 -0.00061 -0.00023 57 4ZZ -0.00820 -0.00195 -0.00050 0.00007 -0.00019 58 4XY 0.00008 -0.00001 0.00002 0.00030 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00003 0.99240 -0.02785 62 2S 0.00014 0.00003 0.00015 0.04915 -0.00138 63 2PX -0.00011 -0.00008 -0.00009 -0.00050 -0.00005 64 2PY 0.00043 0.00001 0.00007 0.00074 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00127 -0.00046 -0.00072 -0.01394 0.00041 67 3PX -0.00005 0.00009 0.00060 0.00069 0.00022 68 3PY -0.00066 0.00000 -0.00029 0.00014 0.00015 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00004 0.00006 0.00005 -0.00900 0.00028 71 4YY 0.00040 0.00007 0.00008 -0.00889 0.00030 72 4ZZ 0.00001 0.00000 0.00005 -0.00910 0.00026 73 4XY -0.00020 -0.00003 0.00001 -0.00009 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S -0.04947 -0.11197 0.98503 -0.00008 0.00001 77 2S -0.00128 -0.00268 0.02535 -0.00032 0.00009 78 2PX -0.00008 -0.00007 0.00080 0.00001 0.00004 79 2PY -0.00005 -0.00006 0.00015 0.00006 0.00007 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00044 -0.00240 0.01420 0.00185 -0.00070 82 3PX 0.00054 -0.00009 -0.00003 0.00002 -0.00008 83 3PY 0.00014 0.00038 -0.00064 -0.00041 -0.00026 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00038 0.00104 -0.00849 -0.00023 0.00005 86 4YY 0.00044 0.00101 -0.00858 -0.00027 0.00004 87 4ZZ 0.00043 0.00109 -0.00836 -0.00019 -0.00001 88 4XY 0.00001 0.00003 -0.00007 -0.00002 -0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00003 0.00001 0.01843 0.05394 92 2S -0.00003 0.00012 0.00017 0.00092 0.00259 93 2PX 0.00011 0.00006 -0.00029 0.00003 -0.00009 94 2PY 0.00003 -0.00005 -0.00033 -0.00007 -0.00007 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00047 -0.00146 -0.00026 -0.00031 97 3PX -0.00020 -0.00018 0.00054 -0.00026 0.00006 98 3PY -0.00010 0.00059 0.00041 0.00015 -0.00037 99 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 100 4XX -0.00001 0.00005 0.00017 -0.00013 -0.00048 101 4YY 0.00000 0.00000 0.00030 -0.00013 -0.00044 102 4ZZ -0.00001 0.00005 0.00002 -0.00017 -0.00050 103 4XY -0.00006 -0.00005 0.00027 0.00001 0.00004 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00005 0.00011 0.00000 0.00001 -0.00021 107 2S -0.00022 0.00009 -0.00011 0.00018 0.00220 108 9 H 1S 0.00005 0.00005 0.00008 -0.00005 -0.00003 109 2S -0.00011 0.00004 0.00018 0.00008 0.00255 110 10 H 1S 0.00005 0.00005 0.00008 -0.00005 -0.00003 111 2S -0.00011 0.00004 0.00016 0.00008 0.00254 112 11 H 1S 0.00005 0.00007 0.00006 0.00004 -0.00006 113 2S 0.00018 -0.00006 0.00008 0.00013 0.00015 114 12 H 1S -0.00001 -0.00003 0.00012 -0.00003 0.00000 115 2S -0.00006 -0.00024 0.00011 -0.00012 0.00024 116 13 H 1S 0.00005 0.00007 0.00006 0.00004 -0.00005 117 2S 0.00019 -0.00005 0.00009 0.00014 0.00014 118 14 H 1S 0.00002 0.00007 0.00007 -0.00004 0.00004 119 2S 0.00004 0.00019 -0.00006 0.00254 0.00002 120 15 H 1S 0.00002 0.00007 0.00007 -0.00004 0.00004 121 2S 0.00004 0.00019 -0.00006 0.00254 0.00002 122 16 H 1S 0.00012 0.00002 -0.00001 -0.00021 -0.00002 123 2S 0.00017 -0.00005 -0.00020 0.00221 -0.00022 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.22578 -6.79169 -1.04166 -1.00126 -1.00125 1 1 B 1S -0.00005 0.99310 -0.10045 -0.00001 0.00002 2 2S -0.00047 0.05755 0.13914 0.00001 -0.00003 3 2PX -0.00001 0.00000 0.00000 -0.09926 -0.10107 4 2PY 0.00011 0.00000 0.00002 -0.10108 0.09923 5 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 6 3S 0.00045 -0.00588 0.00252 0.00000 -0.00001 7 3PX 0.00079 0.00000 0.00001 0.02042 0.02444 8 3PY 0.00200 0.00000 -0.00001 0.02443 -0.02040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00742 0.00769 -0.00794 -0.02235 11 4YY 0.00028 -0.00742 0.00769 0.00794 0.02235 12 4ZZ -0.00005 -0.01038 -0.01840 0.00000 0.00000 13 4XY -0.00004 0.00000 0.00000 0.02581 -0.00917 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00001 16 2 O 1S -0.00007 -0.00003 -0.11590 -0.16945 0.01863 17 2S -0.00032 0.00134 0.25473 0.37160 -0.03899 18 2PX -0.00005 0.00022 -0.01669 -0.05237 -0.00894 19 2PY -0.00002 0.00047 0.05209 0.05848 -0.00073 20 2PZ 0.00000 0.00000 0.00001 0.00001 0.00000 21 3S 0.00180 -0.00688 0.24319 0.36194 -0.04726 22 3PX 0.00032 -0.00155 -0.01079 -0.03217 -0.00028 23 3PY 0.00025 -0.00367 0.02347 0.01586 0.00340 24 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 25 4XX -0.00022 0.00046 0.00625 0.00751 -0.00279 26 4YY -0.00022 0.00056 0.00359 -0.00199 0.00336 27 4ZZ -0.00020 0.00098 -0.00391 -0.00702 0.00133 28 4XY -0.00001 0.00003 0.00302 -0.00032 -0.00127 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.05443 -0.00002 -0.03771 -0.06236 0.00287 32 2S -0.00269 -0.00026 0.07108 0.11752 -0.00768 33 2PX -0.00003 0.00019 0.05349 0.08566 -0.00524 34 2PY 0.00006 0.00004 0.00027 -0.00364 0.00171 35 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 36 3S 0.00075 0.00104 0.02369 0.05167 0.00343 37 3PX 0.00001 0.00104 0.00027 0.00127 0.00875 38 3PY -0.00027 0.00138 0.00247 0.00396 0.00774 39 3PZ -0.00001 0.00000 0.00003 -0.00005 0.00011 40 4XX 0.00053 0.00029 0.01069 0.01664 -0.00044 41 4YY 0.00053 -0.00016 -0.00321 -0.00627 0.00061 42 4ZZ 0.00050 0.00011 -0.00377 -0.00606 0.00009 43 4XY -0.00001 0.00030 0.00028 -0.00039 0.00027 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4 O 1S 0.00002 -0.00003 -0.11590 0.10085 0.13745 47 2S 0.00010 0.00134 0.25474 -0.21952 -0.30236 48 2PX 0.00004 -0.00052 -0.03675 0.01663 0.01860 49 2PY -0.00007 -0.00004 -0.04048 0.03089 0.06829 50 2PZ 0.00000 0.00000 -0.00004 0.00003 0.00004 51 3S -0.00082 -0.00688 0.24319 -0.22187 -0.28986 52 3PX -0.00020 0.00395 -0.01491 -0.00362 -0.00065 53 3PY 0.00017 0.00049 -0.02107 0.01621 0.03196 54 3PZ 0.00000 0.00000 -0.00002 0.00002 0.00001 55 4XX 0.00010 0.00055 0.00652 0.00068 -0.00056 56 4YY 0.00006 0.00046 0.00331 -0.00294 -0.00450 57 4ZZ -0.00001 0.00098 -0.00391 0.00467 0.00542 58 4XY 0.00001 0.00004 -0.00284 0.00551 0.00213 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 5 C 1S -0.01693 -0.00002 -0.03770 0.03366 0.05258 62 2S -0.00092 -0.00026 0.07107 -0.06539 -0.09794 63 2PX 0.00002 -0.00013 -0.02700 0.02084 0.03382 64 2PY 0.00006 0.00014 0.04617 -0.04264 -0.06312 65 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00003 66 3S 0.00068 0.00104 0.02369 -0.02286 -0.04647 67 3PX -0.00041 -0.00172 -0.00227 -0.00756 0.00906 68 3PY 0.00012 0.00021 -0.00100 0.00365 -0.00109 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00016 0.00018 0.00047 0.00088 0.00044 71 4YY 0.00019 -0.00004 0.00700 -0.00592 -0.00951 72 4ZZ 0.00015 0.00011 -0.00377 0.00311 0.00520 73 4XY -0.00003 -0.00037 -0.00709 0.00598 0.00956 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 76 6 O 1S -0.00008 -0.00003 -0.11593 0.06859 -0.15604 77 2S 0.00001 0.00134 0.25479 -0.15205 0.34125 78 2PX 0.00001 0.00030 0.05346 -0.04174 0.06460 79 2PY -0.00006 -0.00043 -0.01158 -0.01509 0.00992 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00101 -0.00688 0.24326 -0.14002 0.33704 82 3PX -0.00047 -0.00240 0.02572 -0.01758 0.02428 83 3PY 0.00016 0.00317 -0.00239 -0.00871 0.01799 84 3PZ 0.00000 0.00000 -0.00001 0.00001 0.00002 85 4XX -0.00028 0.00051 0.00198 -0.00272 -0.00085 86 4YY -0.00053 0.00050 0.00785 -0.00054 0.00534 87 4ZZ 0.00008 0.00098 -0.00391 0.00235 -0.00675 88 4XY -0.00035 -0.00006 -0.00018 -0.00035 0.00548 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.99130 -0.00002 -0.03772 0.02870 -0.05544 92 2S 0.04910 -0.00026 0.07111 -0.05212 0.10561 93 2PX -0.00039 -0.00006 -0.02652 0.01945 -0.04187 94 2PY -0.00080 -0.00018 -0.04648 0.03300 -0.06451 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 96 3S -0.01396 0.00104 0.02370 -0.02880 0.04303 97 3PX -0.00046 0.00068 0.00200 -0.00341 0.00125 98 3PY 0.00055 -0.00159 -0.00147 0.01145 0.00306 99 3PZ -0.00001 0.00000 0.00003 -0.00007 -0.00010 100 4XX -0.00898 -0.00027 0.00005 0.00000 -0.00029 101 4YY -0.00890 0.00041 0.00743 -0.00533 0.00919 102 4ZZ -0.00909 0.00011 -0.00377 0.00295 -0.00529 103 4XY 0.00010 0.00008 0.00682 -0.00525 0.01042 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00001 0.00015 0.01220 0.02208 -0.00116 107 2S -0.00029 0.00048 0.00292 0.00327 0.00460 108 9 H 1S 0.00005 -0.00024 0.01268 0.02099 -0.00140 109 2S -0.00005 0.00006 0.00289 0.00208 0.00268 110 10 H 1S 0.00005 -0.00024 0.01272 0.02099 -0.00136 111 2S -0.00006 0.00005 0.00295 0.00196 0.00287 112 11 H 1S -0.00003 -0.00024 0.01272 -0.00932 0.01885 113 2S 0.00253 0.00005 0.00295 -0.00346 0.00027 114 12 H 1S -0.00021 0.00015 0.01220 -0.01004 0.01970 115 2S 0.00221 0.00048 0.00291 -0.00562 0.00053 116 13 H 1S -0.00003 -0.00024 0.01268 -0.00929 0.01887 117 2S 0.00254 0.00006 0.00290 -0.00337 0.00045 118 14 H 1S -0.00005 -0.00024 0.01269 -0.01168 -0.01749 119 2S -0.00004 0.00006 0.00292 0.00139 -0.00313 120 15 H 1S -0.00005 -0.00024 0.01269 -0.01169 -0.01749 121 2S -0.00004 0.00006 0.00292 0.00138 -0.00313 122 16 H 1S 0.00002 0.00015 0.01220 -0.01204 -0.01855 123 2S 0.00009 0.00048 0.00291 0.00235 -0.00514 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.69298 -0.68110 -0.68109 -0.52533 -0.49712 1 1 B 1S 0.09108 -0.00013 0.00006 0.11238 -0.00004 2 2S -0.14863 0.00021 -0.00010 -0.19495 0.00005 3 2PX -0.00022 -0.14463 0.01374 -0.00007 -0.22684 4 2PY 0.00006 -0.01375 -0.14462 -0.00004 -0.09533 5 2PZ -0.00001 -0.00003 0.00000 0.00004 -0.00009 6 3S -0.04420 0.00006 -0.00002 -0.10979 0.00002 7 3PX 0.00000 0.00630 0.00579 -0.00001 -0.03720 8 3PY -0.00001 -0.00579 0.00629 0.00000 0.00088 9 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00002 10 4XX -0.00565 -0.01971 -0.00185 -0.00367 -0.01208 11 4YY -0.00560 0.01972 0.00184 -0.00366 0.01208 12 4ZZ 0.01401 -0.00002 0.00001 0.01527 0.00000 13 4XY -0.00002 -0.00213 0.02277 0.00000 0.00073 14 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.02227 -0.02200 -0.05491 -0.03194 0.02081 17 2S -0.05095 0.05185 0.12173 0.07626 -0.04413 18 2PX -0.13393 0.08973 0.14047 -0.18355 0.13353 19 2PY -0.06632 0.04338 0.02976 -0.14751 0.22323 20 2PZ -0.00001 0.00000 0.00001 0.00000 -0.00007 21 3S -0.06172 0.04981 0.15680 0.10780 -0.10101 22 3PX -0.06130 0.03975 0.05675 -0.08528 0.05387 23 3PY -0.02769 0.00893 0.00166 -0.07489 0.10285 24 3PZ 0.00000 -0.00001 0.00001 -0.00002 -0.00005 25 4XX 0.00828 -0.00800 -0.00933 0.00344 -0.00675 26 4YY -0.00561 0.00465 -0.00133 -0.00852 0.01337 27 4ZZ -0.00105 0.00105 -0.00093 -0.00047 0.00083 28 4XY -0.00577 0.00162 0.00478 -0.00220 -0.00424 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 C 1S -0.10357 0.08083 0.12073 0.02823 -0.00876 32 2S 0.20777 -0.16365 -0.24287 -0.05592 0.01563 33 2PX -0.01567 0.02336 0.04305 0.16181 -0.09979 34 2PY -0.01729 0.01228 -0.00237 -0.09027 0.16538 35 2PZ 0.00001 -0.00002 0.00002 -0.00003 -0.00013 36 3S 0.18515 -0.14447 -0.22413 -0.07246 0.02472 37 3PX -0.01620 0.02028 0.02091 0.05621 -0.03254 38 3PY -0.00356 0.00887 -0.00177 -0.03550 0.08020 39 3PZ 0.00001 0.00004 -0.00004 0.00008 0.00000 40 4XX -0.00364 0.00498 0.00732 0.01631 -0.00829 41 4YY 0.00052 -0.00116 -0.00334 -0.00508 -0.00004 42 4ZZ -0.00012 -0.00059 -0.00192 -0.01050 0.01051 43 4XY -0.00244 0.00165 0.00027 -0.00579 0.00582 44 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 45 4YZ 0.00001 -0.00002 0.00000 0.00011 -0.00022 46 4 O 1S 0.02234 0.05851 0.00845 -0.03194 -0.00970 47 2S -0.05112 -0.13124 -0.01607 0.07627 0.02565 48 2PX 0.12470 0.12422 -0.02310 0.21971 0.24823 49 2PY -0.08296 -0.12030 -0.00505 -0.08528 -0.17998 50 2PZ -0.00002 -0.00002 -0.00001 0.00007 0.00000 51 3S -0.06188 -0.16057 -0.03539 0.10782 0.05310 52 3PX 0.05473 0.03957 -0.00887 0.10756 0.09636 53 3PY -0.03931 -0.05674 0.00171 -0.03645 -0.08126 54 3PZ -0.00002 0.00000 -0.00001 0.00005 0.00001 55 4XX -0.00647 -0.00155 0.00219 -0.00718 -0.00463 56 4YY 0.00914 0.01245 0.00024 0.00210 0.00422 57 4ZZ -0.00105 0.00029 0.00137 -0.00047 -0.00048 58 4XY -0.00408 -0.00415 0.00396 -0.00488 -0.00271 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 5 C 1S -0.10382 -0.14481 0.00941 0.02825 0.02318 62 2S 0.20827 0.29183 -0.01984 -0.05596 -0.04659 63 2PX 0.02287 0.02801 -0.00952 -0.00290 -0.02706 64 2PY -0.00496 -0.04033 -0.00705 0.18545 0.23019 65 2PZ 0.00000 -0.00001 0.00000 0.00013 0.00013 66 3S 0.18559 0.26604 -0.01264 -0.07251 -0.04964 67 3PX 0.01124 0.01663 -0.01094 0.00258 -0.00497 68 3PY -0.01228 -0.02299 0.00185 0.06649 0.09052 69 3PZ 0.00000 -0.00001 0.00001 0.00004 0.00005 70 4XX -0.00236 -0.00040 0.00163 -0.00407 -0.00387 71 4YY -0.00077 -0.00495 -0.00032 0.01531 0.01735 72 4ZZ -0.00012 0.00196 0.00045 -0.01052 -0.01302 73 4XY 0.00331 0.00667 -0.00063 -0.00782 -0.01070 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00002 0.00002 76 6 O 1S 0.02219 -0.03662 0.04650 -0.03195 -0.01107 77 2S -0.05078 0.07964 -0.10574 0.07629 0.01840 78 2PX 0.00944 -0.03488 0.02856 -0.03601 -0.15838 79 2PY 0.14902 -0.06894 0.15432 0.23279 -0.07792 80 2PZ -0.00002 0.00000 0.00000 0.00003 -0.00007 81 3S -0.06147 0.11107 -0.12152 0.10784 0.04783 82 3PX 0.00663 -0.01726 0.02399 -0.02222 -0.08434 83 3PY 0.06689 -0.02402 0.05867 0.11134 -0.02614 84 3PZ -0.00002 0.00002 0.00002 0.00000 -0.00005 85 4XX 0.00217 -0.00613 0.00322 -0.00388 -0.01149 86 4YY 0.00048 -0.00143 0.00501 -0.00120 0.00529 87 4ZZ -0.00105 -0.00133 -0.00044 -0.00047 -0.00036 88 4XY 0.00983 -0.00199 0.00937 0.00708 0.00215 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.10344 0.06441 -0.13033 0.02824 -0.01444 92 2S 0.20750 -0.12906 0.26309 -0.05594 0.03101 93 2PX -0.00718 -0.01988 0.01269 -0.15915 -0.00705 94 2PY 0.02219 -0.01814 0.04087 -0.09504 0.13474 95 2PZ 0.00000 0.00003 0.00000 0.00000 0.00008 96 3S 0.18489 -0.12235 0.23710 -0.07250 0.02500 97 3PX 0.00500 -0.00916 0.00813 -0.05886 -0.00973 98 3PY 0.01580 -0.00397 0.02766 -0.03094 0.06143 99 3PZ 0.00001 -0.00006 -0.00003 0.00008 -0.00002 100 4XX 0.00131 -0.00033 0.00118 0.00461 0.00242 101 4YY -0.00443 0.00188 -0.00648 0.00661 -0.00759 102 4ZZ -0.00012 -0.00137 0.00147 -0.01051 0.00251 103 4XY -0.00085 0.00338 -0.00454 0.01360 -0.00894 104 4XZ 0.00001 0.00000 0.00001 0.00008 0.00009 105 4YZ -0.00001 -0.00001 0.00000 -0.00006 -0.00005 106 8 H 1S 0.07870 -0.06355 -0.08994 -0.01729 -0.04789 107 2S 0.02149 -0.01498 -0.02531 -0.00690 -0.02720 108 9 H 1S 0.06913 -0.05705 -0.09086 -0.07360 0.06717 109 2S 0.01560 -0.01275 -0.02572 -0.03834 0.04215 110 10 H 1S 0.06896 -0.05690 -0.09093 -0.07430 0.06886 111 2S 0.01552 -0.01262 -0.02583 -0.03854 0.04324 112 11 H 1S 0.06886 -0.05047 0.09472 -0.07431 0.01365 113 2S 0.01549 -0.01610 0.02384 -0.03856 0.00815 114 12 H 1S 0.07861 -0.04633 0.09998 -0.01730 0.07155 115 2S 0.02146 -0.01448 0.02563 -0.00690 0.04179 116 13 H 1S 0.06902 -0.05035 0.09481 -0.07365 0.01450 117 2S 0.01555 -0.01595 0.02389 -0.03836 0.00873 118 14 H 1S 0.06922 0.10709 -0.00375 -0.07401 -0.08202 119 2S 0.01559 0.02864 0.00193 -0.03847 -0.05109 120 15 H 1S 0.06923 0.10709 -0.00375 -0.07402 -0.08202 121 2S 0.01560 0.02864 0.00194 -0.03849 -0.05109 122 16 H 1S 0.07889 0.10954 -0.00989 -0.01733 -0.02365 123 2S 0.02153 0.02937 -0.00027 -0.00692 -0.01460 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.49711 -0.46192 -0.43555 -0.43554 -0.42997 1 1 B 1S -0.00002 -0.00003 0.00003 0.00000 0.00002 2 2S 0.00003 0.00010 -0.00005 0.00002 -0.00004 3 2PX 0.09533 -0.00015 -0.00031 -0.00034 0.04187 4 2PY -0.22684 0.00016 -0.00061 0.00061 0.08151 5 2PZ 0.00008 0.14508 0.00000 0.00001 0.00012 6 3S 0.00004 0.00004 -0.00003 0.00001 -0.00003 7 3PX -0.00086 0.00002 0.00030 -0.00021 -0.03366 8 3PY -0.03724 -0.00004 0.00004 -0.00028 0.00705 9 3PZ 0.00004 0.06542 0.00000 0.00001 0.00006 10 4XX 0.00064 -0.00001 -0.00013 -0.00007 0.02080 11 4YY -0.00064 0.00003 0.00014 0.00008 -0.02080 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.01395 -0.00002 0.00023 -0.00032 -0.02617 14 4XZ 0.00001 0.00000 -0.01471 -0.00536 -0.00008 15 4YZ 0.00000 0.00000 -0.00537 0.01471 -0.00011 16 2 O 1S -0.00078 0.00001 -0.00011 0.00001 0.01910 17 2S -0.00419 -0.00001 0.00021 0.00001 -0.03538 18 2PX 0.24635 -0.00005 0.00123 0.00010 -0.21865 19 2PY 0.01543 0.00003 0.00081 -0.00152 -0.04808 20 2PZ 0.00013 0.20649 0.19193 -0.10475 0.00208 21 3S -0.00308 -0.00006 0.00054 -0.00021 -0.08455 22 3PX 0.10587 -0.00003 0.00053 0.00015 -0.10164 23 3PY -0.00991 0.00001 0.00042 -0.00095 -0.01939 24 3PZ 0.00007 0.12163 0.11780 -0.06762 0.00125 25 4XX -0.00076 0.00000 -0.00007 0.00005 0.00817 26 4YY -0.00257 0.00000 -0.00002 0.00000 0.00152 27 4ZZ 0.00007 0.00002 0.00001 0.00002 0.00128 28 4XY 0.00600 0.00000 -0.00001 0.00009 -0.00455 29 4XZ 0.00000 -0.00482 -0.01021 0.00382 -0.00009 30 4YZ 0.00001 0.00965 0.00755 -0.00331 0.00008 31 3 C 1S -0.02172 0.00000 -0.00004 0.00002 0.00472 32 2S 0.04481 0.00000 0.00006 -0.00005 -0.00686 33 2PX -0.18820 0.00001 -0.00087 -0.00022 0.16053 34 2PY 0.01059 -0.00012 0.00078 -0.00233 -0.00776 35 2PZ 0.00019 0.20088 0.31614 -0.14315 0.00297 36 3S 0.04308 0.00005 0.00010 0.00008 -0.01384 37 3PX -0.07459 0.00001 -0.00037 -0.00006 0.07001 38 3PY 0.00107 0.00006 0.00034 -0.00080 0.00239 39 3PZ 0.00004 0.08798 0.14355 -0.06742 0.00164 40 4XX -0.01839 0.00000 -0.00006 -0.00002 0.01231 41 4YY 0.00763 -0.00024 -0.00041 0.00028 -0.00455 42 4ZZ 0.00897 0.00024 0.00046 -0.00026 -0.00659 43 4XY 0.00274 -0.00001 -0.00001 0.00004 -0.00296 44 4XZ 0.00000 0.00181 -0.00270 0.00099 -0.00002 45 4YZ 0.00000 0.00871 0.01377 -0.00578 0.00013 46 4 O 1S 0.01840 -0.00001 0.00000 0.00017 -0.00124 47 2S -0.03608 0.00003 0.00004 -0.00033 -0.00061 48 2PX -0.15694 0.00009 0.00107 0.00000 -0.13533 49 2PY -0.09944 -0.00016 0.00080 -0.00245 -0.08388 50 2PZ 0.00011 0.20650 -0.18669 -0.11382 -0.00085 51 3S -0.08593 0.00000 -0.00011 -0.00066 0.01852 52 3PX -0.07826 0.00007 0.00060 -0.00010 -0.07469 53 3PY -0.05251 -0.00011 0.00055 -0.00139 -0.06091 54 3PZ 0.00007 0.12163 -0.11747 -0.06820 -0.00054 55 4XX 0.00327 0.00001 0.00005 -0.00007 -0.00730 56 4YY 0.00413 0.00002 -0.00004 0.00013 0.00370 57 4ZZ 0.00069 -0.00001 0.00003 0.00000 -0.00246 58 4XY 0.01250 -0.00001 -0.00006 0.00007 0.00747 59 4XZ 0.00000 -0.00595 0.00154 0.00076 0.00001 60 4YZ 0.00000 -0.00899 0.01061 0.00844 0.00005 61 5 C 1S 0.00327 0.00000 0.00002 0.00002 -0.00405 62 2S -0.00886 0.00001 -0.00004 -0.00001 0.00791 63 2PX -0.12325 0.00004 0.00167 -0.00270 -0.21704 64 2PY -0.06238 0.00003 0.00087 0.00052 -0.10435 65 2PZ 0.00006 0.20085 -0.28207 -0.20224 -0.00137 66 3S -0.00014 -0.00004 -0.00005 -0.00010 0.01017 67 3PX -0.06422 0.00004 0.00070 -0.00117 -0.08793 68 3PY -0.02661 -0.00001 0.00043 0.00011 -0.05134 69 3PZ 0.00002 0.08797 -0.13017 -0.09062 -0.00064 70 4XX 0.00037 0.00001 0.00006 -0.00012 -0.01029 71 4YY -0.00220 0.00001 -0.00001 0.00009 0.00051 72 4ZZ 0.00462 -0.00002 -0.00004 0.00003 0.00875 73 4XY -0.00477 0.00001 0.00002 -0.00012 -0.00416 74 4XZ -0.00001 -0.00844 0.00920 0.00690 0.00002 75 4YZ -0.00001 -0.00280 0.00787 0.00612 0.00003 76 6 O 1S -0.01761 0.00000 0.00015 -0.00017 -0.01785 77 2S 0.04027 0.00000 -0.00028 0.00032 0.03599 78 2PX -0.05470 0.00018 0.00172 -0.00054 -0.20772 79 2PY 0.30723 -0.00031 0.00130 -0.00183 -0.13790 80 2PZ 0.00000 0.20649 -0.00524 0.21862 -0.00097 81 3S 0.08896 0.00002 -0.00057 0.00078 0.06601 82 3PX -0.02306 0.00011 0.00104 -0.00025 -0.12396 83 3PY 0.12824 -0.00010 0.00064 -0.00086 -0.06336 84 3PZ 0.00001 0.12163 -0.00033 0.13585 -0.00059 85 4XX -0.00667 0.00000 0.00012 -0.00007 -0.01313 86 4YY 0.00260 -0.00001 -0.00005 -0.00005 0.00704 87 4ZZ -0.00076 0.00001 0.00000 0.00000 0.00118 88 4XY 0.00792 0.00000 0.00006 -0.00004 -0.00735 89 4XZ 0.00001 0.01076 -0.00169 0.01248 -0.00005 90 4YZ 0.00000 -0.00065 -0.00110 0.00521 -0.00005 91 7 C 1S 0.01844 -0.00002 0.00003 -0.00004 -0.00067 92 2S -0.03592 0.00003 -0.00001 0.00006 -0.00106 93 2PX -0.21882 0.00017 0.00066 0.00093 -0.11162 94 2PY -0.08204 0.00009 -0.00221 0.00107 0.27066 95 2PZ 0.00004 0.20085 -0.03411 0.34536 -0.00179 96 3S -0.04290 0.00005 -0.00023 0.00006 0.00369 97 3PX -0.09333 0.00018 0.00021 0.00029 -0.05537 98 3PY -0.02171 0.00000 -0.00081 0.00049 0.11219 99 3PZ -0.00001 0.08796 -0.01339 0.15802 -0.00083 100 4XX 0.00606 -0.00017 0.00001 -0.00030 0.00341 101 4YY 0.00653 -0.00007 0.00004 -0.00017 -0.00140 102 4ZZ -0.01358 0.00023 -0.00004 0.00046 -0.00215 103 4XY 0.01328 0.00011 0.00012 0.00014 -0.01736 104 4XZ 0.00015 0.00664 -0.00187 0.01425 0.00020 105 4YZ -0.00010 -0.00592 0.00051 -0.00496 -0.00015 106 8 H 1S 0.05496 -0.00109 -0.00213 0.00218 -0.03830 107 2S 0.03256 -0.00071 -0.00159 0.00177 -0.02524 108 9 H 1S 0.05559 0.09134 0.15038 -0.06754 -0.03438 109 2S 0.03447 0.06753 0.11330 -0.04441 -0.02208 110 10 H 1S 0.05537 -0.09029 -0.14761 0.06537 -0.03700 111 2S 0.03428 -0.06685 -0.11131 0.04266 -0.02355 112 11 H 1S -0.08725 -0.09021 0.01702 -0.16091 -0.03180 113 2S -0.05455 -0.06681 0.01859 -0.11801 -0.02279 114 12 H 1S 0.01400 -0.00107 -0.00111 -0.00175 0.17077 115 2S 0.00728 -0.00070 -0.00094 -0.00135 0.13331 116 13 H 1S -0.08598 0.09138 -0.01688 0.16363 -0.03104 117 2S -0.05376 0.06755 -0.01833 0.12006 -0.02222 118 14 H 1S 0.03123 0.09073 -0.13253 -0.09554 0.06662 119 2S 0.01983 0.06713 -0.09419 -0.07532 0.04499 120 15 H 1S 0.03109 -0.09087 0.13164 0.09611 0.06775 121 2S 0.01974 -0.06724 0.09359 0.07571 0.04574 122 16 H 1S -0.06896 0.00008 0.00093 -0.00163 -0.13275 123 2S -0.03984 0.00004 0.00073 -0.00125 -0.10830 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42996 -0.41283 -0.33263 -0.32255 -0.31301 1 1 B 1S 0.00002 -0.02985 0.00019 -0.06897 0.00005 2 2S -0.00002 0.05576 -0.00028 0.12268 -0.00009 3 2PX 0.08151 0.00005 -0.00055 -0.00016 -0.18263 4 2PY -0.04188 0.00005 -0.00042 -0.00013 -0.06372 5 2PZ 0.00014 0.00016 0.22691 0.00049 -0.00063 6 3S -0.00004 0.04504 -0.00021 0.03042 -0.00005 7 3PX 0.00703 -0.00003 -0.00002 -0.00002 0.00692 8 3PY 0.03369 0.00000 0.00005 0.00007 0.06462 9 3PZ 0.00005 0.00012 0.12096 0.00021 -0.00032 10 4XX 0.02267 -0.00309 0.00004 -0.00455 0.00093 11 4YY -0.02267 -0.00311 0.00001 -0.00458 -0.00092 12 4ZZ 0.00000 -0.00234 0.00002 -0.00628 0.00001 13 4XY 0.02401 -0.00002 0.00011 0.00003 0.03584 14 4XZ 0.00000 -0.00002 0.00001 0.00003 -0.00002 15 4YZ 0.00014 0.00001 -0.00001 0.00001 0.00007 16 2 O 1S 0.00960 -0.01094 0.00001 0.03606 0.01999 17 2S -0.02115 0.02201 -0.00002 -0.07632 -0.04364 18 2PX -0.13180 0.14486 0.00021 -0.14351 -0.02446 19 2PY 0.15591 -0.07531 0.00057 0.28161 0.36208 20 2PZ -0.00109 0.00029 0.23632 0.00012 -0.00126 21 3S -0.02741 0.04352 -0.00009 -0.15404 -0.08110 22 3PX -0.07635 0.08192 0.00005 -0.08742 -0.02751 23 3PY 0.09862 -0.04756 0.00025 0.20831 0.23970 24 3PZ -0.00069 0.00013 0.16118 0.00018 -0.00088 25 4XX -0.00066 -0.00104 -0.00001 0.00182 -0.00632 26 4YY 0.00210 -0.00120 0.00003 0.01541 0.01469 27 4ZZ -0.00210 0.00072 -0.00002 -0.00221 -0.00306 28 4XY -0.01328 0.01334 -0.00001 -0.00387 -0.00454 29 4XZ 0.00004 0.00000 0.00381 0.00001 -0.00001 30 4YZ -0.00005 0.00003 0.01142 0.00003 -0.00002 31 3 C 1S -0.00195 0.00531 -0.00001 -0.01369 -0.00299 32 2S 0.00519 -0.01255 -0.00002 0.03379 0.00500 33 2PX 0.11372 -0.11763 -0.00016 0.09173 0.00285 34 2PY 0.27261 -0.22924 -0.00010 -0.10823 -0.16596 35 2PZ -0.00168 0.00023 -0.18151 -0.00049 0.00059 36 3S 0.00376 -0.01831 0.00016 0.05206 0.01331 37 3PX 0.03988 -0.04093 -0.00009 0.01859 -0.00411 38 3PY 0.11887 -0.09741 0.00037 -0.05397 -0.04971 39 3PZ -0.00090 0.00031 -0.07701 -0.00073 0.00008 40 4XX 0.00817 -0.00832 -0.00001 0.00788 0.00386 41 4YY -0.01497 0.01409 0.00029 -0.00043 0.00554 42 4ZZ 0.00629 -0.00489 -0.00028 -0.00762 -0.00848 43 4XY -0.00554 0.00763 0.00005 0.01283 0.02184 44 4XZ 0.00000 0.00002 0.01662 0.00004 -0.00006 45 4YZ -0.00048 0.00036 -0.00927 0.00017 0.00034 46 4 O 1S -0.02134 -0.01095 -0.00014 0.03599 -0.03645 47 2S 0.04121 0.02203 0.00027 -0.07618 0.07056 48 2PX -0.09621 -0.00748 0.00088 -0.17157 0.24465 49 2PY 0.23903 0.16313 0.00094 -0.26467 0.26453 50 2PZ -0.00041 -0.00007 0.23642 0.00072 -0.00073 51 3S 0.08695 0.04357 0.00069 -0.15369 0.18957 52 3PX -0.03496 0.00009 0.00059 -0.13633 0.15724 53 3PY 0.12544 0.09472 0.00063 -0.17961 0.17322 54 3PZ -0.00023 -0.00004 0.16125 0.00051 -0.00054 55 4XX 0.00446 0.00885 -0.00005 0.00909 -0.01096 56 4YY -0.01358 -0.01110 -0.00003 0.00811 -0.00952 57 4ZZ -0.00006 0.00072 -0.00001 -0.00221 0.00047 58 4XY -0.00309 -0.00674 -0.00002 0.00871 -0.00804 59 4XZ 0.00000 -0.00001 -0.01179 -0.00002 0.00003 60 4YZ 0.00004 0.00001 -0.00242 0.00000 0.00000 61 5 C 1S -0.00310 0.00530 0.00003 -0.01368 0.00478 62 2S 0.00332 -0.01254 -0.00007 0.03377 -0.01343 63 2PX 0.21007 0.25732 -0.00055 0.04757 -0.13186 64 2PY -0.10464 0.01281 -0.00057 0.13330 -0.16212 65 2PZ -0.00126 -0.00053 -0.18151 -0.00041 0.00049 66 3S 0.01007 -0.01829 -0.00005 0.05203 -0.00580 67 3PX 0.09350 0.10483 -0.00019 0.03737 -0.02785 68 3PY -0.03894 0.01326 -0.00017 0.04301 -0.05547 69 3PZ -0.00055 -0.00025 -0.07700 -0.00012 0.00024 70 4XX 0.00887 0.01421 -0.00009 0.01125 -0.02316 71 4YY -0.01218 -0.00844 0.00001 -0.00382 0.00935 72 4ZZ 0.00256 -0.00489 0.00007 -0.00760 0.01147 73 4XY 0.01042 0.00741 0.00004 -0.01053 0.01132 74 4XZ 0.00005 0.00003 -0.00029 0.00000 0.00000 75 4YZ 0.00004 0.00003 0.01903 0.00006 -0.00007 76 6 O 1S 0.01174 -0.01097 -0.00003 0.03603 0.01635 77 2S -0.02007 0.02207 0.00006 -0.07623 -0.02671 78 2PX -0.04195 -0.13784 -0.00084 0.31511 0.02465 79 2PY 0.16672 -0.08802 0.00049 -0.01625 0.08015 80 2PZ 0.00199 0.00022 0.23616 0.00039 0.00011 81 3S -0.05952 0.04364 0.00014 -0.15391 -0.10800 82 3PX -0.03239 -0.08226 -0.00064 0.22376 0.00660 83 3PY 0.07622 -0.04726 0.00032 -0.02828 0.04643 84 3PZ 0.00117 0.00012 0.16107 0.00036 0.00003 85 4XX 0.00002 -0.01118 -0.00002 0.01490 0.00302 86 4YY 0.00765 0.00893 0.00001 0.00233 0.00903 87 4ZZ 0.00216 0.00072 -0.00001 -0.00220 0.00260 88 4XY 0.00222 -0.00660 0.00003 -0.00484 0.00349 89 4XZ 0.00012 0.00002 0.00798 0.00002 -0.00001 90 4YZ 0.00004 -0.00002 -0.00901 -0.00003 0.00001 91 7 C 1S 0.00507 0.00531 -0.00002 -0.01369 -0.00174 92 2S -0.00853 -0.01256 0.00000 0.03379 0.00831 93 2PX -0.16500 -0.13976 0.00062 -0.13936 -0.06086 94 2PY 0.00043 0.21675 -0.00047 -0.02546 -0.04712 95 2PZ 0.00308 -0.00012 -0.18149 -0.00063 0.00038 96 3S -0.01387 -0.01832 0.00017 0.05204 -0.00775 97 3PX -0.07006 -0.06392 0.00050 -0.05595 -0.02087 98 3PY -0.00652 0.08427 -0.00039 0.01085 -0.03199 99 3PZ 0.00169 0.00013 -0.07702 -0.00073 0.00069 100 4XX 0.00415 0.00277 0.00021 -0.00796 0.00156 101 4YY 0.00597 0.00300 0.00000 0.01539 0.00284 102 4ZZ -0.00885 -0.00489 -0.00022 -0.00760 -0.00298 103 4XY 0.00141 -0.01504 -0.00009 -0.00225 0.00119 104 4XZ 0.00029 0.00027 -0.01633 0.00010 0.00006 105 4YZ -0.00015 -0.00018 -0.00975 -0.00012 -0.00002 106 8 H 1S -0.17524 0.15503 0.00161 0.07081 0.12955 107 2S -0.13951 0.13207 0.00182 0.05135 0.13753 108 9 H 1S 0.05466 -0.04680 -0.10971 -0.05005 -0.06317 109 2S 0.03760 -0.02866 -0.10181 -0.07495 -0.07532 110 10 H 1S 0.05919 -0.04952 0.10811 -0.05127 -0.06646 111 2S 0.04075 -0.03050 0.09991 -0.07712 -0.07923 112 11 H 1S -0.06145 -0.04927 0.10844 -0.05100 -0.01996 113 2S -0.04070 -0.03031 0.10029 -0.07682 -0.01049 114 12 H 1S 0.05451 0.15518 0.00080 0.07060 0.00343 115 2S 0.04794 0.13218 0.00100 0.05113 0.01027 116 13 H 1S -0.05732 -0.04707 -0.10935 -0.05010 -0.01950 117 2S -0.03801 -0.02887 -0.10138 -0.07503 -0.01094 118 14 H 1S 0.00183 -0.04844 -0.10857 -0.05085 0.08506 119 2S -0.00035 -0.02982 -0.10049 -0.07626 0.08854 120 15 H 1S 0.00307 -0.04781 0.10929 -0.05017 0.08425 121 2S 0.00068 -0.02933 0.10128 -0.07549 0.08785 122 16 H 1S 0.12068 0.15504 -0.00059 0.07059 -0.13313 123 2S 0.09153 0.13206 -0.00058 0.05111 -0.14790 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.31299 -0.27612 -0.27611 0.08698 0.09591 1 1 B 1S -0.00003 0.00007 0.00003 -0.00004 -0.06188 2 2S 0.00005 -0.00011 0.00000 -0.00060 -0.05886 3 2PX -0.06371 0.00003 0.00030 0.00005 0.00002 4 2PY 0.18263 -0.00024 0.00004 0.00000 -0.00004 5 2PZ 0.00020 -0.00004 0.00004 0.45736 -0.00167 6 3S 0.00002 0.00013 0.00000 0.00446 1.16966 7 3PX 0.06455 -0.00021 -0.00022 -0.00085 0.00013 8 3PY -0.00696 0.00001 -0.00011 0.00017 -0.00020 9 3PZ 0.00011 -0.00004 0.00002 0.61905 -0.00199 10 4XX -0.03104 0.00004 0.00002 0.00010 0.01755 11 4YY 0.03104 -0.00002 0.00002 0.00014 0.01755 12 4ZZ 0.00000 0.00002 0.00000 0.00001 0.01512 13 4XY 0.00107 -0.00002 -0.00006 0.00001 0.00000 14 4XZ 0.00006 0.03493 -0.00320 0.00000 0.00001 15 4YZ 0.00004 0.00320 0.03493 0.00000 -0.00001 16 2 O 1S -0.03047 0.00002 -0.00002 0.00013 0.06049 17 2S 0.05614 -0.00002 0.00008 -0.00011 -0.08515 18 2PX 0.10869 -0.00011 -0.00001 0.00003 0.01764 19 2PY -0.18779 0.00013 -0.00052 -0.00028 -0.04647 20 2PZ -0.00054 -0.29796 -0.38291 -0.21478 0.00078 21 3S 0.17170 -0.00021 -0.00003 -0.00184 -0.70403 22 3PX 0.06623 -0.00008 -0.00001 -0.00043 0.00577 23 3PY -0.11846 0.00010 -0.00053 -0.00119 -0.16804 24 3PZ -0.00032 -0.22912 -0.29070 -0.21287 0.00094 25 4XX -0.00807 0.00001 0.00002 0.00002 0.01387 26 4YY -0.01070 0.00000 -0.00004 -0.00003 0.01322 27 4ZZ -0.00123 0.00002 0.00003 0.00017 0.03365 28 4XY 0.00117 -0.00001 0.00000 -0.00007 -0.00688 29 4XZ 0.00001 0.00210 0.00163 0.01874 -0.00007 30 4YZ -0.00003 -0.00924 -0.01042 0.01127 -0.00004 31 3 C 1S 0.00375 0.00003 -0.00002 0.00040 0.03461 32 2S -0.01253 -0.00001 -0.00004 -0.00035 -0.03084 33 2PX -0.08404 0.00009 0.00002 0.00068 0.17619 34 2PY 0.12954 -0.00023 0.00038 0.00080 -0.02662 35 2PZ -0.00019 0.11299 0.10508 -0.10864 0.00014 36 3S 0.00115 -0.00041 0.00040 -0.00677 -0.68301 37 3PX -0.04172 0.00010 -0.00006 0.00209 0.48793 38 3PY 0.03112 -0.00044 0.00082 0.00268 -0.12585 39 3PZ -0.00065 0.03251 0.01176 -0.31281 -0.00060 40 4XX -0.00618 0.00002 -0.00002 0.00002 -0.00571 41 4YY -0.00433 -0.00018 -0.00022 -0.00002 0.01169 42 4ZZ 0.00834 0.00018 0.00022 0.00017 0.01076 43 4XY -0.01267 0.00001 -0.00005 0.00000 0.00337 44 4XZ -0.00002 -0.01703 -0.01935 -0.01135 0.00005 45 4YZ -0.00023 0.00715 0.00902 0.00957 -0.00001 46 4 O 1S -0.00209 -0.00006 0.00009 0.00009 0.06048 47 2S 0.00974 0.00012 -0.00019 -0.00001 -0.08514 48 2PX 0.20680 -0.00020 -0.00048 0.00014 0.03143 49 2PY 0.08127 -0.00004 -0.00054 0.00019 0.03856 50 2PZ 0.00092 0.48056 -0.06647 -0.21477 0.00092 51 3S -0.01555 0.00029 -0.00037 -0.00145 -0.70403 52 3PX 0.13311 -0.00008 -0.00035 0.00057 0.14265 53 3PY 0.06625 -0.00006 -0.00034 0.00021 0.08905 54 3PZ 0.00069 0.36629 -0.05299 -0.21286 0.00094 55 4XX -0.00064 -0.00001 0.00001 0.00002 0.00822 56 4YY 0.00277 -0.00001 0.00002 0.00004 0.01886 57 4ZZ 0.00326 -0.00002 -0.00001 0.00011 0.03366 58 4XY -0.01011 0.00001 0.00002 -0.00001 0.00313 59 4XZ -0.00003 -0.01058 0.00191 -0.01914 0.00006 60 4YZ -0.00001 -0.00895 0.00226 0.01059 -0.00007 61 5 C 1S 0.00071 0.00002 -0.00002 0.00005 0.03468 62 2S 0.00194 -0.00005 0.00003 -0.00002 -0.03095 63 2PX -0.08814 0.00010 0.00013 0.00004 -0.06519 64 2PY -0.00531 -0.00008 0.00027 0.00038 0.16584 65 2PZ -0.00044 -0.14749 0.04522 -0.10869 0.00058 66 3S -0.01209 -0.00005 0.00011 -0.00097 -0.68401 67 3PX -0.03601 0.00001 -0.00007 0.00013 -0.13551 68 3PY 0.00736 -0.00008 0.00011 0.00094 0.48556 69 3PZ -0.00014 -0.02643 0.02221 -0.31290 0.00149 70 4XX -0.01148 0.00000 0.00004 0.00001 0.00987 71 4YY 0.00859 -0.00003 -0.00001 0.00002 -0.00388 72 4ZZ 0.00318 0.00004 -0.00003 0.00000 0.01076 73 4XY 0.00508 0.00000 -0.00002 0.00001 0.00703 74 4XZ -0.00001 -0.00279 0.00108 -0.00260 0.00001 75 4YZ 0.00006 0.02758 -0.00522 -0.01462 0.00006 76 6 O 1S 0.03260 -0.00010 -0.00008 0.00010 0.06045 77 2S -0.06597 0.00023 0.00018 -0.00003 -0.08510 78 2PX 0.39108 -0.00085 -0.00051 -0.00035 -0.04901 79 2PY -0.13833 0.00015 -0.00008 0.00019 0.00801 80 2PZ 0.00031 -0.18275 0.44952 -0.21477 0.00097 81 3S -0.15633 0.00035 0.00038 -0.00178 -0.70350 82 3PX 0.25988 -0.00070 -0.00032 -0.00073 -0.14827 83 3PY -0.08410 0.00025 0.00004 0.00107 0.07908 84 3PZ 0.00020 -0.13728 0.34379 -0.21286 0.00111 85 4XX 0.01661 -0.00004 -0.00001 0.00001 0.01853 86 4YY 0.00006 0.00000 0.00000 -0.00003 0.00853 87 4ZZ -0.00204 0.00003 -0.00002 0.00017 0.03364 88 4XY -0.00750 0.00002 -0.00001 0.00006 0.00376 89 4XZ 0.00004 -0.00400 0.01276 0.00039 0.00003 90 4YZ -0.00002 0.00189 -0.00433 -0.02187 0.00010 91 7 C 1S -0.00449 -0.00001 0.00001 0.00028 0.03465 92 2S 0.01064 -0.00008 -0.00003 -0.00024 -0.03089 93 2PX -0.20301 0.00057 0.00026 0.00035 -0.11110 94 2PY 0.06568 -0.00009 0.00014 -0.00077 -0.13917 95 2PZ -0.00008 0.03458 -0.15043 -0.10865 0.00028 96 3S 0.01101 0.00042 -0.00001 -0.00495 -0.68352 97 3PX -0.05948 0.00087 0.00011 0.00142 -0.35292 98 3PY 0.01433 -0.00029 0.00013 -0.00262 -0.35943 99 3PZ 0.00010 -0.00604 -0.03404 -0.31277 -0.00035 100 4XX -0.01212 -0.00004 0.00018 -0.00001 0.00482 101 4YY 0.02552 -0.00010 0.00004 -0.00001 0.00117 102 4ZZ -0.01152 0.00010 -0.00023 0.00014 0.01076 103 4XY -0.01290 0.00007 -0.00013 0.00003 -0.01038 104 4XZ 0.00029 0.00780 -0.02148 0.01397 -0.00004 105 4YZ -0.00020 0.00503 -0.01581 0.00505 -0.00004 106 8 H 1S -0.07881 -0.00095 -0.00134 -0.00009 0.01633 107 2S -0.09131 -0.00131 -0.00135 0.00170 0.31199 108 9 H 1S 0.05941 0.08328 0.08697 0.04210 0.01447 109 2S 0.05662 0.08924 0.13045 0.36688 0.46513 110 10 H 1S 0.06109 -0.08234 -0.08574 -0.04178 0.01486 111 2S 0.05752 -0.08755 -0.12958 -0.35880 0.46581 112 11 H 1S -0.08764 -0.03308 0.11434 -0.04179 0.01487 113 2S -0.09697 -0.06837 0.14084 -0.35963 0.46631 114 12 H 1S 0.15171 -0.00072 0.00127 -0.00015 0.01633 115 2S 0.16487 -0.00058 0.00155 0.00078 0.31203 116 13 H 1S -0.08503 0.03378 -0.11550 0.04208 0.01444 117 2S -0.09419 0.06852 -0.14236 0.36602 0.46506 118 14 H 1S 0.02576 -0.11615 0.02834 0.04196 0.01448 119 2S 0.03811 -0.15674 0.01133 0.36381 0.46435 120 15 H 1S 0.02628 0.11624 -0.02863 -0.04193 0.01482 121 2S 0.03869 0.15685 -0.01171 -0.36218 0.46743 122 16 H 1S -0.07280 -0.00002 0.00021 0.00002 0.01637 123 2S -0.07348 -0.00001 0.00029 0.00008 0.31264 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.12230 0.12232 0.14958 0.16250 0.16937 1 1 B 1S -0.00004 0.00001 -0.03992 0.05866 -0.00001 2 2S 0.00001 -0.00001 0.05978 0.02647 0.00003 3 2PX -0.00867 -0.06663 0.00012 0.00010 0.12299 4 2PY 0.06659 -0.00868 -0.00008 -0.00003 0.09256 5 2PZ -0.00083 -0.00024 0.00113 0.00005 0.00078 6 3S 0.00056 -0.00011 0.34991 -0.67650 -0.00018 7 3PX -0.19433 -0.19235 0.00001 0.00000 0.12125 8 3PY 0.19272 -0.19441 -0.00022 -0.00013 -0.04022 9 3PZ -0.00085 -0.00042 0.00127 0.00096 0.00120 10 4XX 0.00044 0.00599 0.00283 0.01425 -0.00061 11 4YY -0.00042 -0.00599 0.00287 0.01427 0.00058 12 4ZZ 0.00002 0.00000 0.01511 -0.00982 0.00000 13 4XY 0.00690 -0.00049 0.00001 0.00001 0.02804 14 4XZ 0.00002 0.00001 0.00003 -0.00005 0.00010 15 4YZ 0.00002 0.00000 0.00003 0.00011 -0.00009 16 2 O 1S -0.03183 0.01827 0.05253 -0.00650 -0.05191 17 2S 0.04588 -0.03384 -0.05914 -0.00732 0.06540 18 2PX -0.05369 0.00473 0.13823 0.04059 -0.16340 19 2PY -0.01712 -0.02784 -0.08571 0.00591 0.07154 20 2PZ 0.00033 0.00024 -0.00089 -0.00093 -0.00025 21 3S 0.36721 -0.23641 -0.67950 0.13228 0.68175 22 3PX -0.14310 -0.00996 0.27616 0.08919 -0.38605 23 3PY 0.00720 -0.06893 -0.12264 -0.02570 0.08721 24 3PZ 0.00034 0.00046 -0.00127 -0.00233 -0.00001 25 4XX -0.01883 -0.00537 0.02521 -0.00514 -0.01987 26 4YY -0.00697 0.00665 0.01999 -0.00631 -0.02403 27 4ZZ -0.00836 0.00722 0.02626 -0.01528 -0.02136 28 4XY 0.00119 -0.00206 0.00294 -0.01184 -0.01210 29 4XZ -0.00004 -0.00001 0.00002 -0.00009 0.00009 30 4YZ -0.00003 0.00001 0.00000 0.00005 0.00003 31 3 C 1S 0.10272 0.07184 -0.08972 0.00757 0.05042 32 2S -0.14320 -0.10185 0.12028 -0.01078 -0.06829 33 2PX 0.00339 0.12239 0.06123 0.07137 -0.14036 34 2PY -0.01785 0.01334 -0.00404 0.22737 0.03928 35 2PZ 0.00025 -0.00036 0.00124 0.00395 -0.00077 36 3S -1.49210 -1.15193 1.33385 -0.17419 -0.71150 37 3PX 0.00885 0.37390 0.29932 0.19823 -0.57699 38 3PY -0.09011 -0.01047 0.05308 0.74760 0.16624 39 3PZ 0.00037 -0.00177 0.00395 0.01269 -0.00215 40 4XX 0.01167 0.00050 -0.01986 -0.00234 0.01725 41 4YY 0.00695 0.01077 0.00705 0.00989 -0.00869 42 4ZZ 0.00500 0.00794 -0.00081 -0.00634 -0.00864 43 4XY -0.00108 0.00192 0.00229 0.00562 0.00038 44 4XZ 0.00002 0.00001 -0.00004 0.00002 -0.00004 45 4YZ -0.00002 0.00002 0.00004 0.00016 0.00008 46 4 O 1S 0.00015 -0.03676 0.05252 -0.00646 0.07015 47 2S 0.00627 0.05675 -0.05913 -0.00737 -0.08110 48 2PX -0.03968 0.02528 0.00517 -0.02537 -0.12383 49 2PY 0.00347 -0.04197 0.16273 0.03247 0.16612 50 2PZ 0.00031 -0.00022 -0.00034 -0.00048 0.00010 51 3S 0.02046 0.43678 -0.67945 0.13174 -0.93120 52 3PX -0.08867 0.02435 -0.03193 -0.02232 -0.24552 53 3PY 0.04149 -0.12356 0.30067 0.09059 0.37969 54 3PZ 0.00032 -0.00032 -0.00014 -0.00031 0.00026 55 4XX 0.00272 -0.00890 0.02352 -0.01488 0.03707 56 4YY 0.00910 -0.01411 0.02168 0.00347 0.02187 57 4ZZ -0.00204 -0.01088 0.02626 -0.01527 0.03493 58 4XY -0.00877 0.00110 -0.00408 0.00533 -0.01194 59 4XZ 0.00004 0.00002 -0.00007 0.00001 -0.00009 60 4YZ -0.00001 0.00005 0.00006 0.00010 0.00000 61 5 C 1S -0.11359 0.05308 -0.08974 0.00748 -0.03759 62 2S 0.15982 -0.07316 0.12027 -0.01068 0.07955 63 2PX 0.05606 0.04841 -0.02717 -0.23290 -0.01209 64 2PY -0.09179 -0.03943 0.05493 -0.05214 0.31555 65 2PZ 0.00022 -0.00007 -0.00084 -0.00009 -0.00126 66 3S 1.74371 -0.71666 1.33424 -0.17292 0.31808 67 3PX 0.11724 0.15294 -0.19598 -0.74760 0.08735 68 3PY -0.31082 -0.11919 0.23241 -0.20275 1.04469 69 3PZ 0.00053 0.00022 -0.00224 -0.00028 -0.00334 70 4XX -0.01200 0.00152 0.00203 0.01105 -0.00269 71 4YY -0.00708 0.00899 -0.01484 -0.00351 -0.01426 72 4ZZ -0.00937 0.00036 -0.00082 -0.00635 0.02312 73 4XY -0.00269 -0.00368 0.01233 0.00334 0.01481 74 4XZ 0.00000 0.00001 -0.00001 0.00003 -0.00005 75 4YZ 0.00003 -0.00001 -0.00006 -0.00003 -0.00007 76 6 O 1S 0.03180 0.01847 0.05242 -0.00656 -0.01827 77 2S -0.05232 -0.02289 -0.05900 -0.00725 0.01572 78 2PX -0.02897 0.00281 -0.14322 -0.01517 -0.06155 79 2PY -0.01900 -0.05263 -0.07655 -0.03788 0.08453 80 2PZ 0.00068 0.00018 -0.00087 -0.00085 -0.00185 81 3S -0.38903 -0.20008 -0.67804 0.13317 0.24996 82 3PX -0.08641 -0.04009 -0.24392 -0.06672 -0.06207 83 3PY -0.02278 -0.12589 -0.17734 -0.06400 0.11161 84 3PZ 0.00075 0.00009 -0.00128 -0.00145 -0.00329 85 4XX 0.00993 0.00678 0.01905 0.00285 -0.00281 86 4YY 0.00411 0.01492 0.02606 -0.01435 -0.01224 87 4ZZ 0.01047 0.00364 0.02621 -0.01532 -0.01360 88 4XY -0.00105 0.00814 0.00114 0.00650 -0.00652 89 4XZ 0.00007 0.00002 -0.00002 0.00005 0.00000 90 4YZ 0.00005 0.00002 -0.00004 -0.00004 0.00010 91 7 C 1S 0.01085 -0.12487 -0.08969 0.00756 -0.01278 92 2S -0.01656 0.17490 0.12019 -0.01083 -0.01130 93 2PX -0.03447 0.03965 -0.03389 0.16146 0.16296 94 2PY -0.10061 0.05105 -0.05052 -0.17520 0.06626 95 2PZ 0.00006 0.00045 0.00079 0.00185 0.00543 96 3S -0.25143 1.86796 1.33402 -0.17380 0.39253 97 3PX -0.12885 0.16923 -0.10287 0.54922 0.51559 98 3PY -0.29462 0.12653 -0.28450 -0.54483 0.03012 99 3PZ -0.00053 0.00164 0.00295 0.00644 0.01689 100 4XX 0.00139 -0.01112 -0.00140 0.00262 0.00276 101 4YY -0.00093 -0.01064 -0.01140 0.00494 0.00563 102 4ZZ 0.00438 -0.00830 -0.00084 -0.00637 -0.01447 103 4XY -0.00674 0.00052 -0.01457 -0.00891 0.00042 104 4XZ -0.00003 -0.00003 0.00007 0.00020 0.00001 105 4YZ -0.00004 0.00000 0.00001 -0.00010 0.00002 106 8 H 1S 0.01226 0.02103 0.01315 0.06649 -0.00314 107 2S 0.54167 0.63632 -0.41236 1.11049 0.28498 108 9 H 1S 0.01737 0.02045 -0.01407 -0.02457 -0.01820 109 2S 0.67165 0.57454 -0.52090 -0.34977 0.04702 110 10 H 1S 0.01777 0.02051 -0.01387 -0.02438 -0.01902 111 2S 0.67412 0.56977 -0.51417 -0.33980 0.03931 112 11 H 1S 0.00904 -0.02548 -0.01398 -0.02479 -0.03526 113 2S 0.15802 -0.86709 -0.51583 -0.34695 -0.49787 114 12 H 1S 0.01207 -0.02111 0.01311 0.06650 0.02295 115 2S 0.27997 -0.78692 -0.41300 1.11034 0.25182 116 13 H 1S 0.00888 -0.02541 -0.01408 -0.02430 -0.03674 117 2S 0.16026 -0.87018 -0.52013 -0.34387 -0.52643 118 14 H 1S -0.02658 0.00499 -0.01379 -0.02443 0.05491 119 2S -0.83267 0.29667 -0.51506 -0.34611 0.47451 120 15 H 1S -0.02641 0.00496 -0.01421 -0.02462 0.05436 121 2S -0.83106 0.29683 -0.52054 -0.34566 0.46499 122 16 H 1S -0.02433 0.00009 0.01318 0.06658 -0.01985 123 2S -0.82172 0.15093 -0.41227 1.11144 -0.53735 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16938 0.17679 0.17680 0.18169 0.18171 1 1 B 1S 0.00001 -0.00002 0.00002 -0.00013 -0.00020 2 2S -0.00004 -0.00002 -0.00004 0.00072 -0.00002 3 2PX 0.09243 0.00305 0.06469 0.00063 0.00439 4 2PY -0.12299 0.06465 -0.00341 -0.00067 0.00016 5 2PZ -0.00071 0.00068 -0.00099 -0.00012 0.00001 6 3S -0.00023 0.00019 -0.00018 -0.00231 0.00237 7 3PX -0.04036 0.01268 0.20655 0.00659 0.00747 8 3PY -0.12164 0.20659 -0.01338 -0.00128 0.00894 9 3PZ -0.00088 0.00037 -0.00099 -0.00018 0.00003 10 4XX -0.02430 0.00281 0.00021 0.00000 -0.00034 11 4YY 0.02427 -0.00283 -0.00022 -0.00015 0.00027 12 4ZZ -0.00001 0.00000 -0.00001 0.00003 0.00004 13 4XY -0.00069 -0.00030 0.00323 -0.00008 0.00019 14 4XZ 0.00010 0.00008 -0.00063 0.01683 0.00063 15 4YZ -0.00017 -0.00067 -0.00056 -0.00065 0.01682 16 2 O 1S 0.05098 -0.02689 0.01384 0.00064 -0.00021 17 2S -0.05580 0.01244 -0.02276 -0.00109 -0.00078 18 2PX 0.14300 -0.11304 0.08912 0.00338 -0.00093 19 2PY 0.06921 0.04359 -0.02788 -0.00110 0.00319 20 2PZ 0.00182 0.00236 0.00423 -0.07581 -0.07577 21 3S -0.68114 0.46529 -0.17672 -0.00809 0.00817 22 3PX 0.29802 -0.20002 0.14556 0.00637 -0.00130 23 3PY 0.07663 0.09629 -0.09484 -0.00247 0.00431 24 3PZ 0.00384 0.00577 0.00638 -0.08350 -0.15919 25 4XX 0.02851 -0.01193 0.00308 0.00010 -0.00008 26 4YY 0.01418 -0.01608 0.00338 0.00033 -0.00039 27 4ZZ 0.02801 -0.01850 0.00182 0.00001 -0.00057 28 4XY 0.00869 -0.00356 -0.00707 -0.00005 -0.00012 29 4XZ 0.00016 0.00038 0.00012 0.00124 -0.00941 30 4YZ 0.00002 0.00023 0.00059 -0.00925 -0.00769 31 3 C 1S -0.01428 0.03516 -0.00220 -0.00021 0.00148 32 2S 0.05236 -0.04348 0.01107 0.00042 -0.00102 33 2PX 0.24100 -0.06851 0.13469 0.00463 0.00413 34 2PY -0.14826 -0.08375 0.32691 0.00846 0.00085 35 2PZ -0.00656 -0.01186 -0.01180 0.17383 0.32299 36 3S -0.04337 -0.49820 -0.11307 -0.00121 -0.02919 37 3PX 0.65953 -0.33390 0.42378 0.01576 0.00499 38 3PY -0.59692 -0.24815 0.89358 0.02131 -0.00292 39 3PZ -0.02074 -0.03575 -0.03547 0.50025 0.96029 40 4XX -0.01596 0.01116 -0.00941 -0.00036 0.00005 41 4YY 0.00132 -0.00711 0.01073 0.00049 0.00025 42 4ZZ 0.02171 -0.00120 -0.00108 -0.00012 -0.00003 43 4XY -0.00165 -0.00087 0.00225 0.00004 -0.00004 44 4XZ -0.00001 -0.00009 0.00012 -0.00319 0.00167 45 4YZ -0.00002 0.00035 0.00077 -0.00661 -0.01250 46 4 O 1S 0.01933 0.02527 0.01636 -0.00017 0.00220 47 2S -0.02861 -0.02579 0.00062 0.00046 -0.00153 48 2PX 0.04864 -0.02687 -0.00598 0.00044 -0.00088 49 2PY 0.10844 0.13830 0.05813 -0.00131 0.01054 50 2PZ 0.00068 0.00174 -0.00123 0.10376 -0.02783 51 3S -0.24805 -0.38335 -0.31468 0.00068 -0.03562 52 3PX 0.00591 0.00010 -0.01909 0.00082 -0.00223 53 3PY 0.21651 0.25998 0.10514 -0.00248 0.01884 54 3PZ 0.00077 0.00073 -0.00465 0.17993 0.00717 55 4XX 0.01558 0.00705 0.01636 0.00007 0.00147 56 4YY 0.00100 0.01240 0.00467 -0.00013 0.00070 57 4ZZ 0.00443 0.01073 0.01511 0.00002 0.00133 58 4XY 0.00232 0.00336 -0.00158 0.00006 -0.00002 59 4XZ -0.00002 -0.00012 0.00040 -0.01355 0.00071 60 4YZ -0.00007 -0.00031 -0.00031 0.00086 0.00709 61 5 C 1S -0.03635 -0.01937 -0.02936 -0.00021 -0.00223 62 2S 0.03273 0.03114 0.03210 -0.00006 0.00277 63 2PX -0.03480 -0.35655 0.08295 0.00496 -0.01081 64 2PY -0.01926 -0.03258 0.03851 -0.00032 0.00244 65 2PZ -0.00095 -0.00160 0.01072 -0.36697 -0.01094 66 3S 0.63529 0.15004 0.48858 0.00636 0.02928 67 3PX -0.21706 -1.04363 0.16262 0.01268 -0.03551 68 3PY 0.06919 0.01086 0.18307 -0.00078 0.01715 69 3PZ -0.00255 -0.00416 0.03198 -1.08277 -0.04675 70 4XX 0.00375 0.00799 -0.00095 -0.00007 0.00022 71 4YY -0.00383 -0.00882 -0.00323 0.00009 -0.00056 72 4ZZ -0.00337 -0.00038 0.00160 -0.00009 0.00022 73 4XY 0.00663 0.01208 0.00305 -0.00013 0.00081 74 4XZ -0.00004 -0.00011 0.00029 -0.01232 0.00135 75 4YZ 0.00002 0.00010 0.00034 -0.00695 -0.00338 76 6 O 1S -0.07046 0.00156 -0.03027 -0.00070 -0.00198 77 2S 0.08459 0.01343 0.02225 -0.00003 0.00233 78 2PX 0.13015 0.01227 0.11615 0.00466 0.00611 79 2PY 0.17069 0.01640 0.09752 0.00212 0.00750 80 2PZ -0.00102 -0.00367 -0.00192 -0.02770 0.10362 81 3S 0.93108 -0.08115 0.49221 0.01405 0.02736 82 3PX 0.27391 0.04224 0.23663 0.00815 0.01214 83 3PY 0.39982 0.00497 0.14787 0.00268 0.01379 84 3PZ -0.00246 -0.00550 -0.00027 -0.09610 0.15206 85 4XX -0.01769 -0.00124 -0.01503 -0.00046 -0.00073 86 4YY -0.04168 0.00976 -0.01250 -0.00032 -0.00097 87 4ZZ -0.03250 0.00774 -0.01696 -0.00066 -0.00069 88 4XY 0.00561 -0.00487 0.00167 0.00004 0.00009 89 4XZ 0.00000 -0.00036 -0.00053 0.00261 0.00846 90 4YZ 0.00020 0.00036 -0.00002 0.00863 -0.00907 91 7 C 1S 0.05080 -0.01573 0.03163 0.00124 0.00090 92 2S -0.08532 0.01228 -0.04327 -0.00137 -0.00194 93 2PX 0.21457 -0.16824 -0.14081 -0.00639 -0.00387 94 2PY 0.15560 0.19183 0.22745 0.00596 0.01654 95 2PZ 0.00579 0.01064 0.00097 0.19300 -0.31214 96 3S -0.59439 0.34754 -0.37657 -0.01826 -0.00207 97 3PX 0.79742 -0.46458 -0.32162 -0.01678 -0.00359 98 3PY 0.49726 0.49782 0.76446 0.02303 0.04866 99 3PZ 0.01769 0.03190 0.00240 0.58203 -0.91371 100 4XX -0.00127 -0.00254 -0.00364 0.00001 -0.00046 101 4YY 0.01600 -0.00068 0.00649 0.00019 0.00049 102 4ZZ -0.01833 0.00159 -0.00051 -0.00003 -0.00017 103 4XY 0.01498 0.00491 0.01389 0.00034 0.00099 104 4XZ -0.00008 -0.00048 -0.00014 -0.00805 0.00940 105 4YZ 0.00000 0.00038 0.00032 0.00113 -0.00765 106 8 H 1S -0.02494 -0.02461 0.06848 0.00201 0.00052 107 2S -0.45905 -0.23250 1.40012 0.04297 0.02681 108 9 H 1S 0.05329 0.00558 -0.00673 -0.02542 -0.06263 109 2S 0.58473 0.32438 -0.38079 -0.59145 -1.09351 110 10 H 1S 0.05150 0.00128 -0.01196 0.02531 0.06394 111 2S 0.55186 0.24932 -0.48504 0.56505 1.11001 112 11 H 1S -0.04148 0.00876 0.00788 0.04271 -0.05430 113 2S -0.23062 0.27688 0.47571 0.68367 -1.03744 114 12 H 1S 0.00971 -0.04711 -0.05547 -0.00168 -0.00334 115 2S 0.47589 -1.09813 -0.89932 -0.02211 -0.06495 116 13 H 1S -0.04309 0.00425 0.00737 -0.04161 0.05293 117 2S -0.26245 0.18842 0.45391 -0.64790 1.06637 118 14 H 1S -0.01000 -0.00997 -0.00047 0.06741 0.00989 119 2S -0.31700 -0.51426 -0.06806 1.24644 0.03151 120 15 H 1S -0.01007 -0.00985 0.00393 -0.06768 -0.00942 121 2S -0.32290 -0.52306 0.00496 -1.24283 -0.06786 122 16 H 1S 0.01504 0.07159 -0.01303 -0.00088 0.00216 123 2S -0.01838 1.32887 -0.50046 -0.01895 0.02893 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.20823 0.27559 0.36956 0.36966 0.42827 1 1 B 1S -0.00027 -0.10180 -0.00008 -0.00001 0.00015 2 2S 0.00119 -0.16116 0.00013 -0.00008 0.00069 3 2PX -0.00064 -0.00006 0.05885 0.29899 -0.00181 4 2PY -0.00056 -0.00006 0.29860 -0.05901 -0.00138 5 2PZ 0.35078 -0.00071 -0.00086 -0.00131 -0.98312 6 3S -0.00127 2.65322 0.00092 0.00064 -0.00250 7 3PX 0.00215 -0.00003 -0.83869 2.16306 0.00033 8 3PY -0.00037 -0.00053 2.16378 0.83961 -0.00117 9 3PZ 0.34547 0.00036 0.00065 0.00187 1.25832 10 4XX -0.00006 0.02414 -0.00959 -0.03721 0.00037 11 4YY -0.00005 0.02412 0.00957 0.03721 -0.00001 12 4ZZ 0.00008 0.04655 0.00006 0.00001 -0.00012 13 4XY -0.00010 0.00001 0.04285 -0.01110 -0.00035 14 4XZ 0.00000 -0.00004 -0.00001 0.00001 0.00001 15 4YZ 0.00000 0.00002 -0.00003 0.00001 -0.00001 16 2 O 1S 0.00023 0.02422 -0.04046 -0.03751 0.00009 17 2S -0.00050 -0.01559 0.10731 -0.00022 -0.00047 18 2PX 0.00061 -0.20234 0.18992 0.10681 -0.00012 19 2PY 0.00023 -0.12047 -0.00594 0.10092 -0.00052 20 2PZ -0.16535 -0.00006 0.00001 0.00021 -0.06344 21 3S -0.00223 -0.38121 0.42309 0.98929 0.00026 22 3PX 0.00157 -0.53611 0.67421 0.16882 -0.00087 23 3PY 0.00111 -0.34387 0.01426 0.38521 -0.00094 24 3PZ -0.24448 -0.00026 -0.00008 -0.00018 -0.17971 25 4XX 0.00004 0.00787 -0.03569 0.01814 0.00005 26 4YY 0.00017 -0.00074 0.01055 -0.04323 0.00009 27 4ZZ -0.00008 0.03380 0.00732 -0.04615 -0.00026 28 4XY 0.00020 -0.01131 0.00353 0.01507 0.00016 29 4XZ 0.00249 -0.00009 0.00002 0.00003 -0.01816 30 4YZ 0.00739 0.00003 -0.00001 -0.00005 -0.03542 31 3 C 1S 0.00000 0.01016 -0.00707 -0.01492 -0.00001 32 2S 0.00010 -0.00856 -0.02046 0.10410 0.00007 33 2PX 0.00108 -0.15432 -0.12363 0.27797 0.00024 34 2PY -0.00258 0.09098 -0.04527 0.00708 -0.00268 35 2PZ 0.23717 0.00125 -0.00124 -0.00076 -0.11270 36 3S -0.00131 -0.10744 0.55654 -0.16077 -0.00083 37 3PX 0.00358 -0.58775 0.48666 0.26932 -0.00061 38 3PY -0.00802 0.25377 -0.13664 0.16776 0.00175 39 3PZ 0.69473 0.00142 -0.00056 0.00043 0.35696 40 4XX -0.00009 0.01225 0.00592 -0.01454 -0.00007 41 4YY 0.00021 -0.00373 0.02266 -0.00569 0.00072 42 4ZZ -0.00008 -0.01139 -0.00211 0.01257 -0.00069 43 4XY -0.00009 -0.00262 0.01338 -0.01374 -0.00005 44 4XZ -0.00461 0.00005 0.00000 -0.00001 0.02086 45 4YZ -0.00592 0.00015 0.00026 -0.00016 -0.01494 46 4 O 1S -0.00012 0.02420 -0.01222 0.05382 -0.00008 47 2S -0.00018 -0.01553 -0.05389 -0.09292 0.00003 48 2PX 0.00044 0.20551 -0.07697 0.14844 -0.00071 49 2PY -0.00123 -0.11477 -0.04729 -0.16585 -0.00050 50 2PZ -0.16530 -0.00016 0.00005 -0.00020 -0.06345 51 3S 0.00257 -0.38112 0.64447 -0.86115 0.00002 52 3PX 0.00103 0.56579 -0.18705 0.51199 -0.00084 53 3PY -0.00201 -0.29185 -0.32877 -0.47616 0.00126 54 3PZ -0.24443 0.00000 -0.00012 -0.00018 -0.17976 55 4XX -0.00017 -0.00706 -0.01512 0.00692 -0.00031 56 4YY -0.00009 0.01418 0.00596 0.02741 -0.00016 57 4ZZ -0.00017 0.03380 -0.04360 0.01674 -0.00003 58 4XY 0.00009 0.00135 -0.04375 0.00058 0.00026 59 4XZ -0.00765 0.00002 0.00003 0.00006 0.03975 60 4YZ -0.00155 0.00007 0.00003 0.00005 0.00198 61 5 C 1S 0.00016 0.01015 -0.00938 0.01356 0.00002 62 2S -0.00031 -0.00858 0.10029 -0.03426 -0.00059 63 2PX 0.00077 -0.00147 -0.17644 -0.01508 0.00062 64 2PY -0.00093 -0.17915 0.24734 -0.04552 -0.00065 65 2PZ 0.23713 -0.00024 0.00005 -0.00017 -0.11281 66 3S -0.00184 -0.10706 -0.41764 -0.40137 0.00155 67 3PX 0.00271 0.07444 -0.17980 0.24849 -0.00045 68 3PY -0.00329 -0.63558 -0.11519 -0.49877 0.00173 69 3PZ 0.69445 -0.00058 -0.00006 0.00008 0.35716 70 4XX -0.00003 -0.00167 -0.03007 -0.01561 0.00004 71 4YY 0.00006 0.01021 -0.00179 0.00095 -0.00001 72 4ZZ -0.00006 -0.01140 0.01196 -0.00445 0.00001 73 4XY -0.00011 -0.00668 0.00893 -0.00709 -0.00014 74 4XZ 0.00743 0.00001 -0.00001 0.00000 0.00251 75 4YZ -0.00102 -0.00001 0.00001 0.00001 0.02555 76 6 O 1S -0.00011 0.02418 0.05273 -0.01628 -0.00004 77 2S -0.00044 -0.01553 -0.05347 0.09317 -0.00069 78 2PX 0.00202 -0.00320 0.02051 -0.10349 0.00101 79 2PY 0.00046 0.23539 0.20472 -0.06848 -0.00032 80 2PZ -0.16532 -0.00047 -0.00030 0.00002 -0.06342 81 3S 0.00410 -0.38055 -1.06811 -0.12875 0.00419 82 3PX 0.00263 -0.02973 -0.05343 -0.40575 0.00015 83 3PY 0.00053 0.63598 0.58940 -0.34225 0.00028 84 3PZ -0.24448 -0.00037 -0.00017 -0.00032 -0.17974 85 4XX -0.00013 0.00987 0.03575 0.01648 -0.00022 86 4YY -0.00011 -0.00276 -0.00141 -0.02569 0.00002 87 4ZZ -0.00035 0.03377 0.03632 0.02947 -0.00051 88 4XY -0.00002 0.00995 -0.00757 -0.03310 0.00033 89 4XZ 0.00516 -0.00001 -0.00002 0.00002 -0.02159 90 4YZ -0.00585 0.00003 0.00007 0.00006 0.03343 91 7 C 1S 0.00030 0.01015 0.01646 0.00136 -0.00001 92 2S -0.00015 -0.00855 -0.07973 -0.06975 0.00113 93 2PX -0.00257 0.15596 0.10385 0.08609 -0.00303 94 2PY 0.00188 0.08814 0.14645 0.23451 -0.00075 95 2PZ 0.23724 0.00128 0.00102 -0.00073 -0.11270 96 3S -0.00527 -0.10739 -0.13955 0.56208 -0.00286 97 3PX -0.00669 0.51372 0.17203 -0.31855 0.00242 98 3PY 0.00776 0.38196 0.45195 -0.14707 0.00250 99 3PZ 0.69485 0.00169 0.00039 -0.00034 0.35702 100 4XX 0.00012 0.00223 -0.00628 0.00610 0.00048 101 4YY 0.00010 0.00628 0.00952 0.02879 0.00023 102 4ZZ -0.00015 -0.01140 -0.00982 -0.00810 -0.00057 103 4XY 0.00003 0.00930 0.00542 -0.01427 -0.00032 104 4XZ -0.00283 0.00011 -0.00003 0.00021 -0.02337 105 4YZ 0.00695 -0.00007 -0.00003 -0.00018 -0.01059 106 8 H 1S -0.00021 -0.00658 0.10138 -0.02875 0.00197 107 2S 0.00152 0.13065 -0.23338 0.34269 -0.00030 108 9 H 1S -0.03585 -0.04222 0.00308 0.03544 -0.10550 109 2S -0.80158 -0.35872 -0.07050 0.25169 -0.18825 110 10 H 1S 0.03669 -0.04194 0.00330 0.03502 0.10310 111 2S 0.80577 -0.36120 -0.07480 0.25264 0.18950 112 11 H 1S 0.03645 -0.04195 -0.03186 -0.01457 0.10307 113 2S 0.80684 -0.36067 -0.18137 -0.19070 0.19001 114 12 H 1S -0.00046 -0.00656 -0.02585 0.10221 0.00170 115 2S -0.00211 0.13084 -0.17994 -0.37354 -0.00050 116 13 H 1S -0.03611 -0.04220 -0.03237 -0.01517 -0.10558 117 2S -0.80084 -0.35929 -0.18329 -0.18722 -0.18777 118 14 H 1S -0.03635 -0.04199 0.02897 -0.02041 -0.10430 119 2S -0.80301 -0.35974 0.25472 -0.06359 -0.18849 120 15 H 1S 0.03614 -0.04215 0.02908 -0.02028 0.10447 121 2S 0.80368 -0.36017 0.25466 -0.06331 0.18910 122 16 H 1S -0.00028 -0.00654 -0.07565 -0.07349 0.00011 123 2S -0.00220 0.13045 0.41361 0.03095 -0.00085 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.50726 0.50734 0.53531 0.55496 0.56687 1 1 B 1S -0.00003 0.00000 0.03029 -0.11361 -0.00003 2 2S 0.00012 0.00020 -0.19238 1.03140 -0.00078 3 2PX -0.19428 -0.43421 0.00028 0.00014 0.00160 4 2PY -0.43446 0.19430 0.00028 -0.00033 0.00237 5 2PZ 0.00344 0.00090 -0.00156 -0.00037 0.00004 6 3S -0.00008 -0.00034 0.06320 -1.00527 0.00226 7 3PX 0.27191 1.45801 -0.00113 -0.00050 -0.00313 8 3PY 1.45702 -0.27143 -0.00115 -0.00122 0.00130 9 3PZ -0.00529 -0.00144 0.00293 0.00078 -0.00002 10 4XX 0.02787 0.11183 0.00657 -0.08743 -0.00023 11 4YY -0.02793 -0.11186 0.00673 -0.08730 0.00005 12 4ZZ 0.00005 0.00002 -0.01606 0.11426 0.00006 13 4XY -0.12921 0.03222 0.00010 -0.00005 -0.00019 14 4XZ -0.00018 0.00024 0.00012 0.00003 0.00575 15 4YZ -0.00008 0.00023 -0.00009 -0.00002 -0.02931 16 2 O 1S -0.00993 -0.00714 -0.00525 0.00994 -0.00011 17 2S -0.01447 0.07341 0.16531 -0.11731 0.00046 18 2PX 0.06899 -0.06226 -0.08524 0.03384 0.00209 19 2PY -0.23144 0.03206 0.10084 -0.19816 -0.00143 20 2PZ 0.00034 0.00122 -0.00086 -0.00063 0.10388 21 3S 0.60530 -0.33617 -0.57418 0.32826 0.00194 22 3PX 0.09227 0.13665 0.13402 -0.03717 -0.00048 23 3PY -0.02802 0.14277 0.05536 0.14970 0.00037 24 3PZ -0.00019 0.00101 -0.00009 -0.00031 0.14314 25 4XX 0.03560 -0.08089 -0.03646 0.00693 0.00050 26 4YY 0.02482 0.05666 0.05703 0.00166 -0.00035 27 4ZZ -0.03944 0.03552 0.07906 -0.04568 0.00034 28 4XY 0.05646 0.01445 -0.00143 0.05999 -0.00013 29 4XZ 0.00015 0.00001 0.00000 0.00009 0.00969 30 4YZ 0.00025 -0.00004 -0.00022 -0.00022 0.01112 31 3 C 1S -0.00655 0.00509 0.01609 -0.00924 -0.00011 32 2S 0.04766 -0.23975 -0.13730 0.05511 0.00114 33 2PX 0.12849 -0.43543 -0.44006 0.18159 0.00224 34 2PY -0.24673 0.14611 0.27561 0.22745 -0.00383 35 2PZ -0.00293 0.00298 -0.00006 -0.00238 0.52432 36 3S 0.04198 0.41111 0.17917 -0.09019 -0.00126 37 3PX -0.03346 1.04173 0.72401 -0.17541 -0.00343 38 3PY 0.58993 -0.23196 -0.59686 -0.46458 0.00854 39 3PZ 0.00321 -0.00662 0.00107 0.00404 -1.20864 40 4XX -0.02117 0.00466 0.02801 -0.03016 -0.00032 41 4YY 0.03579 -0.04138 -0.02707 -0.02812 -0.00156 42 4ZZ -0.02496 0.01726 0.02378 0.03889 0.00173 43 4XY -0.00983 -0.02907 -0.00942 -0.04850 0.00024 44 4XZ -0.00005 -0.00017 -0.00001 -0.00009 -0.02241 45 4YZ 0.00067 -0.00059 -0.00097 -0.00154 0.07356 46 4 O 1S -0.00120 0.01219 -0.00528 0.00990 -0.00002 47 2S 0.07086 -0.02419 0.16538 -0.11720 0.00070 48 2PX -0.07985 -0.14527 -0.04433 0.15467 0.00020 49 2PY -0.14834 -0.11731 -0.12378 0.12878 -0.00057 50 2PZ 0.00084 -0.00078 -0.00064 -0.00034 -0.15930 51 3S -0.59478 -0.35688 -0.57312 0.32910 -0.00176 52 3PX -0.15547 0.11489 -0.11518 -0.11122 -0.00073 53 3PY -0.00620 -0.10485 0.08856 -0.10662 0.00020 54 3PZ 0.00108 0.00084 -0.00099 -0.00064 -0.12041 55 4XX -0.00624 -0.07703 0.03270 0.04805 0.00032 56 4YY -0.04495 0.03678 -0.01198 -0.03938 -0.00014 57 4ZZ 0.05055 0.01645 0.07901 -0.04571 0.00031 58 4XY 0.07021 -0.00165 0.04742 -0.03261 -0.00006 59 4XZ -0.00014 -0.00008 0.00009 0.00004 0.00981 60 4YZ -0.00005 0.00017 -0.00007 0.00003 0.00665 61 5 C 1S 0.00770 0.00314 0.01608 -0.00924 0.00007 62 2S -0.23160 0.07829 -0.13725 0.05528 -0.00068 63 2PX 0.00434 -0.17525 -0.01796 -0.28773 -0.00065 64 2PY -0.50782 0.02096 -0.51831 0.04380 -0.00191 65 2PZ 0.00135 0.00049 -0.00207 -0.00138 -0.53529 66 3S 0.33525 -0.24145 0.17934 -0.09013 0.00090 67 3PX -0.03002 0.58868 0.15304 0.48955 0.00147 68 3PY 1.04490 -0.22682 0.92487 0.08032 0.00382 69 3PZ -0.00390 -0.00130 0.00519 0.00361 1.22972 70 4XX -0.05186 0.01351 -0.02030 -0.06498 -0.00044 71 4YY 0.01273 -0.00786 0.02126 0.00674 0.00011 72 4ZZ 0.02748 0.01304 0.02374 0.03889 0.00033 73 4XY -0.02410 -0.02471 -0.02278 0.02524 -0.00014 74 4XZ -0.00018 -0.00003 0.00012 0.00011 0.05330 75 4YZ -0.00026 -0.00016 0.00022 0.00013 0.05104 76 6 O 1S 0.01114 -0.00504 -0.00528 0.00987 0.00018 77 2S -0.05609 -0.04911 0.16554 -0.11694 -0.00076 78 2PX 0.06663 -0.23300 0.12973 -0.18862 -0.00067 79 2PY -0.06076 0.02938 0.02347 0.06951 -0.00035 80 2PZ -0.00008 0.00022 -0.00007 -0.00030 0.05542 81 3S -0.01198 0.69237 -0.57425 0.32868 -0.00058 82 3PX -0.01253 -0.08875 -0.01897 0.14821 0.00099 83 3PY 0.19691 0.03763 -0.14402 -0.04328 0.00221 84 3PZ 0.00119 -0.00149 -0.00062 -0.00070 -0.02258 85 4XX -0.00246 -0.01852 0.03475 -0.04196 0.00008 86 4YY -0.00670 0.08304 -0.01410 0.05063 0.00008 87 4ZZ -0.01093 -0.05190 0.07911 -0.04562 -0.00005 88 4XY 0.07717 0.01822 -0.04617 -0.02738 0.00019 89 4XZ 0.00002 0.00018 -0.00008 -0.00020 0.00590 90 4YZ -0.00015 -0.00009 0.00017 0.00004 0.00878 91 7 C 1S -0.00111 -0.00822 0.01609 -0.00924 -0.00007 92 2S 0.18373 0.16122 -0.13761 0.05508 0.00045 93 2PX -0.15826 -0.41299 0.45886 0.10602 0.00017 94 2PY -0.26921 -0.14147 0.24380 -0.27073 -0.00159 95 2PZ 0.00163 -0.00450 -0.00028 -0.00260 0.01138 96 3S -0.37698 -0.16918 0.17976 -0.08989 -0.00135 97 3PX 0.35943 0.81803 -0.87921 -0.31461 -0.00039 98 3PY 0.81345 0.16243 -0.33019 0.38291 0.00357 99 3PZ -0.00343 0.00744 0.00139 0.00467 -0.02194 100 4XX -0.00749 0.02910 -0.00622 0.00776 -0.00011 101 4YY 0.03192 0.00194 0.00712 -0.06603 -0.00031 102 4ZZ -0.00237 -0.03027 0.02378 0.03888 0.00018 103 4XY -0.02067 -0.03923 0.03228 0.02321 -0.00007 104 4XZ 0.00051 0.00053 -0.00082 -0.00124 -0.00406 105 4YZ -0.00018 -0.00049 0.00042 0.00078 -0.00332 106 8 H 1S 0.10240 -0.09675 -0.06547 -0.22854 -0.00098 107 2S 0.21800 0.13262 -0.11575 0.01639 -0.00191 108 9 H 1S -0.04990 0.15348 0.11491 0.10740 0.28048 109 2S -0.08301 0.15812 0.12076 0.03442 0.26957 110 10 H 1S -0.05065 0.15152 0.11804 0.11195 -0.28016 111 2S -0.08965 0.15917 0.12537 0.03780 -0.26899 112 11 H 1S -0.10759 -0.11915 0.11818 0.11205 0.00645 113 2S -0.09516 -0.15662 0.12529 0.03798 -0.02143 114 12 H 1S 0.03228 0.13724 -0.06547 -0.22832 -0.00094 115 2S -0.22390 0.12252 -0.11518 0.01680 -0.00075 116 13 H 1S -0.10560 -0.12050 0.11510 0.10746 -0.00597 117 2S -0.09264 -0.15162 0.12109 0.03444 0.02166 118 14 H 1S 0.15859 -0.03208 0.11519 0.10884 -0.27300 119 2S 0.18218 -0.00404 0.12163 0.03509 -0.28988 120 15 H 1S 0.15619 -0.03293 0.11753 0.11044 0.27500 121 2S 0.17890 -0.00462 0.12420 0.03688 0.29125 122 16 H 1S -0.13511 -0.04062 -0.06516 -0.22831 -0.00121 123 2S 0.00557 -0.25536 -0.11526 0.01646 -0.00017 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56689 0.61555 0.62193 0.62202 0.67934 1 1 B 1S 0.00005 0.00026 -0.00004 -0.00001 0.02648 2 2S 0.00005 -0.00480 0.00042 -0.00021 -1.34502 3 2PX -0.00014 -0.02551 -0.52979 0.86612 0.00007 4 2PY 0.00369 -0.01109 0.86644 0.52971 -0.00019 5 2PZ -0.00015 0.46894 -0.00164 0.01241 -0.00138 6 3S -0.00066 0.00471 -0.00061 0.00043 2.22921 7 3PX -0.00534 0.02310 0.51537 -0.74470 -0.00291 8 3PY -0.00100 0.02216 -0.74429 -0.51487 -0.00324 9 3PZ 0.00020 -0.68707 0.00220 -0.01798 0.00252 10 4XX -0.00026 0.00271 0.05103 -0.07763 0.02922 11 4YY 0.00040 -0.00188 -0.05112 0.07762 0.02940 12 4ZZ -0.00006 -0.00061 0.00004 0.00000 -0.08603 13 4XY -0.00014 -0.00166 0.08963 0.05895 0.00013 14 4XZ 0.02931 -0.00001 -0.00024 0.00000 0.00037 15 4YZ 0.00576 -0.00001 0.00023 0.00026 -0.00005 16 2 O 1S -0.00004 0.00045 -0.00473 -0.02373 -0.00235 17 2S -0.00044 -0.00568 -0.07798 0.18256 0.09363 18 2PX 0.00169 -0.00047 0.33679 0.03098 0.27483 19 2PY -0.00096 -0.00389 -0.00211 0.20264 0.07977 20 2PZ 0.12395 -0.06079 -0.00092 -0.00244 -0.00137 21 3S 0.00273 0.01458 0.32593 -0.30038 -0.23470 22 3PX -0.00062 -0.00123 -0.18891 0.11677 -0.24744 23 3PY -0.00053 -0.00430 0.08650 0.18120 0.06928 24 3PZ 0.05648 -0.05889 -0.00038 -0.00171 0.00098 25 4XX 0.00025 -0.00058 -0.00794 0.01335 0.04450 26 4YY -0.00040 0.00077 -0.02361 -0.03408 -0.02538 27 4ZZ -0.00009 -0.00291 -0.03297 0.07719 0.06406 28 4XY -0.00032 0.00104 -0.06277 -0.06231 -0.04374 29 4XZ -0.00659 0.01822 -0.00011 0.00032 -0.00022 30 4YZ 0.00724 -0.00110 -0.00007 -0.00012 -0.00029 31 3 C 1S -0.00010 -0.00035 -0.02575 0.01110 -0.02167 32 2S 0.00108 0.00058 0.11113 -0.00721 0.10901 33 2PX 0.00280 0.00533 0.40281 -0.12477 0.22781 34 2PY -0.00420 0.00045 -0.11277 0.03964 0.30924 35 2PZ 0.31570 -0.44963 -0.00184 -0.01252 0.00196 36 3S -0.00124 0.00349 -0.07356 -0.07923 -0.02683 37 3PX -0.00509 -0.00452 -0.50668 0.07017 -0.59702 38 3PY 0.00887 0.00344 0.21680 -0.21660 -0.77382 39 3PZ -0.72279 1.00627 0.00527 0.03064 -0.00213 40 4XX -0.00026 -0.00047 -0.06310 0.02111 -0.02594 41 4YY -0.00061 0.00176 0.01682 -0.00255 -0.03076 42 4ZZ 0.00075 -0.00170 0.00567 -0.00249 0.03086 43 4XY 0.00038 -0.00066 0.02994 0.04286 0.03321 44 4XZ -0.00726 0.00067 0.00019 0.00027 0.00021 45 4YZ 0.04033 -0.06569 0.00010 -0.00167 -0.00113 46 4 O 1S -0.00020 -0.00055 -0.01818 0.01595 -0.00246 47 2S 0.00115 0.00169 0.19707 -0.02379 0.09376 48 2PX 0.00001 -0.00679 -0.08195 0.23977 -0.20675 49 2PY -0.00118 0.00381 -0.21087 -0.21613 0.19767 50 2PZ 0.02802 -0.06097 0.00039 -0.00138 -0.00019 51 3S -0.00017 0.00002 -0.42308 -0.13163 -0.23190 52 3PX -0.00182 -0.00206 -0.19649 0.09046 0.06235 53 3PY 0.00216 -0.00311 0.11247 0.17392 -0.24752 54 3PZ 0.09564 -0.05891 0.00015 -0.00113 -0.00006 55 4XX 0.00027 -0.00282 -0.02632 0.09231 -0.04066 56 4YY -0.00031 0.00143 0.02414 -0.05460 0.05980 57 4ZZ 0.00019 0.00064 0.08333 -0.01009 0.06389 58 4XY 0.00008 0.00082 -0.00536 -0.02408 -0.01312 59 4XZ -0.01104 -0.00815 0.00006 -0.00020 -0.00006 60 4YZ 0.00712 0.01634 -0.00011 0.00039 -0.00009 61 5 C 1S 0.00012 -0.00030 0.02249 0.01675 -0.02164 62 2S -0.00107 0.00148 -0.06191 -0.09249 0.10915 63 2PX 0.00126 0.00334 0.07633 0.07577 -0.38232 64 2PY -0.00174 0.00806 -0.31341 -0.28679 0.04215 65 2PZ 0.29625 -0.44993 0.00149 -0.01061 0.00108 66 3S 0.00234 -0.00198 -0.03158 0.10311 -0.02621 67 3PX -0.00278 -0.00896 0.09910 -0.13292 0.96963 68 3PY 0.00406 -0.01271 0.42051 0.38929 -0.12755 69 3PZ -0.68531 1.00701 -0.00349 0.02365 -0.00192 70 4XX 0.00002 0.00164 0.02109 -0.03448 -0.00472 71 4YY 0.00034 -0.00159 0.01806 0.06527 -0.05197 72 4ZZ -0.00017 -0.00051 -0.00493 -0.00365 0.03099 73 4XY -0.00013 -0.00010 -0.04131 -0.00507 -0.01906 74 4XZ -0.02981 0.05658 -0.00021 0.00134 -0.00016 75 4YZ -0.03546 0.03351 -0.00009 0.00080 -0.00009 76 6 O 1S 0.00021 -0.00003 0.02292 0.00779 -0.00245 77 2S -0.00075 0.00255 -0.11927 -0.15886 0.09436 78 2PX 0.00209 0.00666 -0.05362 -0.22730 -0.06783 79 2PY 0.00080 0.00516 0.25634 -0.18757 -0.27751 80 2PZ -0.15193 -0.06092 0.00139 -0.00150 -0.00063 81 3S -0.00291 -0.01107 0.09765 0.43203 -0.23398 82 3PX 0.00013 -0.00403 -0.16996 0.09733 0.18339 83 3PY 0.00107 -0.00342 0.10579 0.20032 0.17831 84 3PZ -0.15216 -0.05896 0.00085 -0.00183 0.00032 85 4XX 0.00016 -0.00037 -0.03494 0.01147 0.02497 86 4YY -0.00019 0.00040 0.06866 -0.02845 -0.00559 87 4ZZ -0.00031 0.00100 -0.05043 -0.06713 0.06412 88 4XY -0.00038 -0.00007 -0.06715 0.00653 0.05672 89 4XZ -0.00893 -0.01008 0.00004 -0.00022 -0.00005 90 4YZ 0.01104 -0.01522 -0.00018 -0.00047 0.00036 91 7 C 1S 0.00007 0.00065 0.00326 -0.02786 -0.02157 92 2S -0.00072 -0.00262 -0.04925 0.09980 0.10898 93 2PX 0.00512 0.00900 0.06589 -0.30716 0.15314 94 2PY -0.00084 0.00435 0.06951 -0.29741 -0.35033 95 2PZ -0.61171 -0.44989 0.00407 -0.01246 0.00170 96 3S 0.00010 0.00240 0.10535 -0.02399 -0.02726 97 3PX -0.01023 -0.01306 -0.02798 0.49321 -0.37015 98 3PY 0.00345 0.00239 -0.20577 0.26272 0.89843 99 3PZ 1.40760 1.00698 -0.01198 0.02778 -0.00178 100 4XX 0.00145 0.00110 0.03774 -0.00776 -0.05427 101 4YY 0.00036 0.00185 -0.03069 -0.04152 -0.00218 102 4ZZ -0.00172 -0.00184 -0.00068 0.00608 0.03078 103 4XY -0.00060 0.00035 0.03578 -0.04280 -0.01419 104 4XZ -0.08412 -0.05728 0.00045 -0.00141 -0.00099 105 4YZ 0.02196 0.03227 0.00014 0.00082 0.00032 106 8 H 1S 0.00062 -0.00110 0.03945 0.13490 -0.11162 107 2S -0.00128 0.00757 -0.05041 -0.22685 -0.48604 108 9 H 1S 0.15383 -0.18745 -0.06088 -0.05222 -0.08068 109 2S 0.17967 -0.21212 -0.01914 0.07172 0.07313 110 10 H 1S -0.15543 0.18718 -0.06055 -0.04102 -0.07731 111 2S -0.18084 0.20446 -0.01333 0.08871 0.07694 112 11 H 1S 0.31983 0.18649 0.06882 -0.02496 -0.07700 113 2S 0.32309 0.20673 -0.06636 -0.04812 0.07706 114 12 H 1S 0.00063 0.00183 -0.13668 -0.03322 -0.11061 115 2S 0.00168 -0.00227 0.22157 0.06967 -0.48334 116 13 H 1S -0.32012 -0.18853 0.07267 -0.03378 -0.08000 117 2S -0.32336 -0.21026 -0.05637 -0.06056 0.07341 118 14 H 1S 0.16579 -0.19078 -0.00929 0.07168 -0.07845 119 2S 0.14318 -0.20861 0.07872 -0.03083 0.07614 120 15 H 1S -0.16513 0.18415 -0.01056 0.08020 -0.07864 121 2S -0.14286 0.20857 0.07687 -0.02107 0.07496 122 16 H 1S 0.00044 0.00624 0.09689 -0.10174 -0.11198 123 2S 0.00075 -0.00083 -0.17136 0.15718 -0.48635 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.68732 0.68733 0.84244 0.84669 0.84671 1 1 B 1S 0.00001 0.00002 0.07121 -0.00002 -0.00231 2 2S -0.00251 -0.00112 0.22359 0.00077 -0.00480 3 2PX -0.12786 -0.01815 -0.00004 0.00376 -0.00186 4 2PY -0.01808 0.12802 0.00007 -0.00055 0.00184 5 2PZ -0.00408 0.00045 -0.00157 0.00007 0.00007 6 3S 0.00435 0.00176 0.34347 -0.00277 -0.01848 7 3PX 0.50166 1.94307 0.00051 0.00280 0.00447 8 3PY 1.94300 -0.50112 0.00000 -0.01203 0.00919 9 3PZ 0.00682 -0.00047 0.00352 -0.00015 -0.00013 10 4XX 0.03877 0.05397 0.14610 0.00543 -0.00512 11 4YY -0.03874 -0.05396 0.14588 -0.00511 -0.00313 12 4ZZ -0.00013 -0.00007 -0.10076 -0.00005 0.00296 13 4XY -0.06234 0.04482 0.00002 0.00366 -0.00515 14 4XZ 0.00003 -0.00059 -0.00049 -0.02991 0.00307 15 4YZ -0.00033 -0.00024 -0.00068 -0.00309 -0.02985 16 2 O 1S -0.02298 -0.01319 0.00901 0.00010 -0.00049 17 2S 0.00932 0.18697 -0.15223 -0.00670 0.00588 18 2PX -0.10866 -0.12800 0.04170 0.00288 -0.00536 19 2PY 0.11153 0.01926 0.28148 0.00472 -0.01658 20 2PZ 0.00056 -0.00123 0.00304 -0.17093 -0.04672 21 3S 0.72436 -0.24540 0.07803 0.00814 0.00132 22 3PX 0.47551 0.06593 -0.16396 -0.00467 0.01389 23 3PY 0.09963 -0.00227 -0.46926 -0.00817 0.02993 24 3PZ 0.00043 -0.00074 -0.00553 0.22748 0.00769 25 4XX -0.00169 0.01334 -0.05202 -0.00250 0.00208 26 4YY 0.01143 0.04817 -0.06329 -0.00166 0.00325 27 4ZZ -0.05259 0.04656 -0.04327 -0.00156 0.00109 28 4XY 0.01299 0.01396 -0.01006 -0.00045 -0.00102 29 4XZ 0.00017 0.00002 0.00331 -0.03452 0.08487 30 4YZ -0.00012 0.00046 -0.00061 0.00632 -0.02225 31 3 C 1S 0.00845 0.02655 -0.03481 -0.00055 0.00148 32 2S 0.04001 -0.04763 0.04965 -0.00645 -0.00064 33 2PX -0.02674 -0.29524 -0.07513 0.00187 0.00244 34 2PY 0.12414 -0.54015 -0.25270 -0.01142 0.03003 35 2PZ 0.00193 -0.00351 -0.02430 0.39571 -0.52612 36 3S 0.10577 -0.19983 0.07415 0.01424 -0.00294 37 3PX 0.36538 1.00568 -0.09176 -0.00679 0.00711 38 3PY -0.37336 1.51625 0.49118 0.02145 -0.05510 39 3PZ -0.00826 0.01041 0.03752 -0.71497 0.80518 40 4XX 0.03283 0.01099 0.01216 -0.00121 0.00076 41 4YY -0.02788 0.06627 -0.06062 0.00016 0.00162 42 4ZZ 0.03140 -0.04502 0.02572 -0.00096 -0.00065 43 4XY -0.02592 -0.00715 -0.05386 -0.00079 0.00493 44 4XZ -0.00043 0.00031 -0.00434 0.05525 -0.09479 45 4YZ -0.00036 0.00200 0.00300 -0.05760 0.10169 46 4 O 1S 0.00006 0.02647 0.00902 0.00017 -0.00029 47 2S 0.15748 -0.10113 -0.15211 -0.00027 -0.00161 48 2PX 0.06187 0.01241 -0.26478 -0.00778 0.00630 49 2PY -0.02880 0.19082 -0.10468 -0.00452 0.00310 50 2PZ -0.00036 0.00173 -0.00319 0.12575 -0.12476 51 3S -0.57536 -0.50534 0.07766 -0.00233 0.00785 52 3PX 0.13522 0.29605 0.48881 0.01551 -0.01352 53 3PY -0.13105 -0.34325 0.09256 0.00540 -0.00239 54 3PZ 0.00049 -0.00145 0.00456 -0.12004 0.19339 55 4XX 0.03427 -0.04052 -0.06796 0.00022 -0.00018 56 4YY 0.01421 0.00142 -0.04732 -0.00142 0.00027 57 4ZZ 0.06676 0.02249 -0.04321 -0.00035 -0.00059 58 4XY 0.00897 -0.00537 -0.00065 -0.00145 0.00123 59 4XZ 0.00010 0.00004 0.00050 0.01424 0.02186 60 4YZ -0.00018 -0.00017 -0.00125 -0.05690 -0.07101 61 5 C 1S 0.01872 -0.02067 -0.03481 -0.00045 0.00066 62 2S -0.06109 -0.01055 0.04973 0.00470 -0.00687 63 2PX 0.57922 -0.22759 0.25702 0.01400 -0.00836 64 2PY 0.05560 0.06649 0.06176 0.00509 -0.00047 65 2PZ 0.00269 -0.00057 0.01158 0.25881 0.60653 66 3S -0.22590 0.00865 0.07374 -0.00735 0.01065 67 3PX -1.64080 0.78974 -0.38008 -0.02407 0.01221 68 3PY -0.15538 -0.49165 -0.32608 -0.01375 0.00576 69 3PZ -0.00587 0.00113 -0.02045 -0.34148 -1.02319 70 4XX 0.05680 0.00423 -0.08293 -0.00368 0.00279 71 4YY 0.00751 -0.04736 0.03441 0.00225 -0.00215 72 4ZZ -0.05466 -0.00455 0.02575 0.00192 -0.00130 73 4XY 0.03575 -0.00059 -0.00947 0.00030 0.00006 74 4XZ -0.00023 0.00001 0.00049 0.02406 0.03952 75 4YZ -0.00001 0.00006 0.00234 0.07705 0.13303 76 6 O 1S 0.02289 -0.01329 0.00901 -0.00029 -0.00012 77 2S -0.16617 -0.08559 -0.15221 0.00392 0.00151 78 2PX -0.14576 0.09052 0.22291 -0.00919 0.00030 79 2PY -0.10787 -0.01735 -0.17676 0.00978 0.00092 80 2PZ 0.00034 0.00053 0.00646 0.04499 0.17129 81 3S -0.15022 0.75018 0.07802 0.00007 -0.00002 82 3PX 0.10682 -0.11376 -0.32432 0.01583 -0.00112 83 3PY 0.27985 -0.37166 0.37654 -0.02017 -0.00209 84 3PZ 0.00064 0.00104 -0.00825 -0.10709 -0.20071 85 4XX -0.02423 -0.01588 -0.05292 0.00339 -0.00053 86 4YY -0.03379 -0.00649 -0.06235 0.00037 0.00137 87 4ZZ -0.01379 -0.06888 -0.04325 0.00074 0.00016 88 4XY 0.02787 0.00090 0.01066 0.00035 -0.00048 89 4XZ -0.00002 -0.00057 -0.00025 -0.06483 0.01120 90 4YZ 0.00047 -0.00021 -0.00067 -0.06742 0.00806 91 7 C 1S -0.02729 -0.00595 -0.03481 0.00074 0.00037 92 2S 0.02176 0.05846 0.04980 0.00083 0.00088 93 2PX 0.21739 0.26477 -0.18102 0.02495 -0.00340 94 2PY -0.43729 -0.29648 0.19135 -0.01500 0.00154 95 2PZ 0.00569 0.00057 -0.01005 -0.65369 -0.07940 96 3S 0.11983 0.19140 0.07378 -0.00273 -0.00361 97 3PX -0.45021 -0.84328 0.47079 -0.04915 0.00508 98 3PY 1.47915 0.70209 -0.16576 0.02148 -0.00391 99 3PZ -0.01217 -0.00634 0.01734 1.05513 0.21630 100 4XX -0.05363 -0.02306 -0.00197 -0.00272 0.00070 101 4YY -0.01601 -0.01126 -0.04636 0.00420 -0.00041 102 4ZZ 0.02345 0.04969 0.02562 -0.00022 0.00031 103 4XY -0.00087 0.04955 0.06328 -0.00199 0.00028 104 4XZ -0.00090 -0.00097 0.00093 0.15609 -0.00066 105 4YZ 0.00038 0.00134 0.00126 0.03663 0.00084 106 8 H 1S -0.11539 0.37434 -0.53997 -0.00605 0.03199 107 2S 0.01500 0.84283 0.66233 0.00712 -0.05113 108 9 H 1S 0.13583 0.07656 -0.04613 -0.29693 0.46378 109 2S 0.10927 -0.01908 -0.29202 0.66633 -0.88737 110 10 H 1S 0.13225 0.07496 -0.08413 0.29742 -0.46958 111 2S 0.10855 -0.01892 -0.21940 -0.68443 0.93667 112 11 H 1S -0.13190 0.07743 -0.07124 -0.55851 -0.02074 113 2S -0.03946 0.10487 -0.24295 1.15108 0.12457 114 12 H 1S -0.26694 -0.28713 -0.53975 0.02330 -0.00050 115 2S -0.73919 -0.40829 0.66164 -0.04323 0.00753 116 13 H 1S -0.13374 0.07901 -0.05945 0.54729 0.02682 117 2S -0.03588 0.10268 -0.26759 -1.10455 -0.13244 118 14 H 1S -0.00119 -0.15423 -0.07349 -0.25272 -0.49118 119 2S -0.06960 -0.08470 -0.23716 0.43959 1.04792 120 15 H 1S -0.00204 -0.15416 -0.05633 0.26001 0.49118 121 2S -0.07223 -0.08422 -0.27524 -0.46776 -1.03613 122 16 H 1S 0.38169 -0.08772 -0.54055 -0.01888 0.01640 123 2S 0.72133 -0.43605 0.66331 0.03534 -0.02441 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85618 0.85618 0.86772 0.90392 0.93970 1 1 B 1S -0.00002 0.00009 -0.00125 0.01828 -0.00001 2 2S -0.00018 0.00008 -0.00130 -0.63117 0.00021 3 2PX -0.00840 -0.09199 0.00210 0.00007 0.07953 4 2PY 0.09219 -0.00833 0.00058 0.00005 -0.15341 5 2PZ -0.00011 -0.00126 -0.11635 -0.00089 -0.00039 6 3S -0.00009 0.00092 -0.01446 1.63179 -0.00018 7 3PX 0.43203 -0.04731 -0.00096 -0.00018 -0.83902 8 3PY 0.04752 0.43156 -0.00537 0.00045 0.41346 9 3PZ 0.00105 0.00322 0.32471 0.00160 -0.00035 10 4XX 0.12379 -0.08000 -0.00079 -0.01271 0.01994 11 4YY -0.12389 0.08034 -0.00271 -0.01284 -0.01998 12 4ZZ 0.00002 -0.00011 0.00143 0.03441 -0.00001 13 4XY -0.09275 -0.14289 0.00098 0.00000 0.02241 14 4XZ 0.00116 -0.00056 0.00004 -0.00043 -0.00023 15 4YZ 0.00071 0.00214 -0.00005 0.00012 0.00016 16 2 O 1S -0.00563 -0.00379 -0.00015 0.00519 -0.00022 17 2S -0.03626 0.14443 -0.00181 0.29017 0.02189 18 2PX -0.07199 -0.08981 -0.00012 0.09483 -0.10219 19 2PY -0.16523 -0.20416 -0.00311 -0.02007 0.07318 20 2PZ 0.00090 -0.00377 0.11378 0.00098 0.00285 21 3S 0.20091 -0.10486 0.00480 -0.63485 -0.09041 22 3PX 0.16481 0.18993 0.00314 -0.29785 0.20708 23 3PY 0.35339 0.35237 0.00692 -0.03064 -0.19806 24 3PZ -0.00099 0.00721 -0.20856 -0.00252 -0.00306 25 4XX -0.01139 0.05784 -0.00098 0.10875 -0.00866 26 4YY 0.02210 0.05065 0.00016 0.03846 0.01042 27 4ZZ -0.01660 0.03166 -0.00060 0.12557 -0.00408 28 4XY -0.05144 -0.00037 -0.00063 0.02041 0.00597 29 4XZ -0.00077 -0.00361 0.04413 0.00095 0.00007 30 4YZ -0.00006 0.00046 -0.00362 -0.00016 -0.00009 31 3 C 1S 0.01742 0.01725 -0.00001 0.03773 0.04109 32 2S -0.11059 0.10486 -0.00454 0.02235 -0.76813 33 2PX 0.06937 -0.01292 0.00175 0.09153 0.40298 34 2PY 0.39446 0.44172 0.00779 -0.32735 0.00364 35 2PZ 0.00288 0.02840 -0.44234 -0.00932 -0.00025 36 3S 0.16830 -0.23039 0.01046 -0.33027 1.73891 37 3PX 0.05373 0.15301 -0.00224 -0.15511 -0.60569 38 3PY -0.68140 -0.85236 -0.01631 0.49786 -0.15745 39 3PZ -0.00290 -0.04913 0.75846 0.01780 0.00038 40 4XX -0.00273 0.02772 -0.00021 -0.04700 -0.05815 41 4YY 0.06228 0.05092 -0.00187 -0.03294 -0.01866 42 4ZZ -0.06034 -0.03556 0.00145 0.09524 0.01513 43 4XY 0.08695 0.05162 0.00141 -0.04504 -0.00724 44 4XZ 0.00100 0.00465 -0.07200 -0.00158 -0.00051 45 4YZ 0.00158 -0.00301 0.09715 -0.00056 -0.00080 46 4 O 1S 0.00610 -0.00295 -0.00012 0.00521 -0.00344 47 2S -0.10702 -0.10393 -0.00036 0.29028 -0.01875 48 2PX -0.28180 0.04336 0.00230 -0.03015 -0.01665 49 2PY -0.03112 0.00523 -0.00029 0.09226 0.03558 50 2PZ -0.00157 0.00571 0.11404 0.00007 -0.00053 51 3S -0.00956 0.22629 0.00399 -0.63534 0.33433 52 3PX 0.54111 -0.13452 -0.00492 0.17578 -0.04268 53 3PY 0.02712 -0.02370 0.00158 -0.24280 -0.05044 54 3PZ 0.00060 -0.00808 -0.20887 -0.00016 0.00090 55 4XX -0.03276 -0.04777 0.00031 0.07143 0.00429 56 4YY -0.06662 0.00255 -0.00016 0.07584 0.01741 57 4ZZ -0.01911 -0.03025 -0.00041 0.12563 -0.03675 58 4XY -0.01826 0.03841 0.00015 -0.04535 -0.00198 59 4XZ -0.00063 -0.00038 -0.01895 0.00010 0.00015 60 4YZ 0.00159 0.00086 0.03990 0.00004 0.00010 61 5 C 1S -0.02369 0.00637 0.00017 0.03770 -0.03511 62 2S -0.03552 -0.14784 -0.00045 0.02258 0.78240 63 2PX 0.51414 -0.13672 -0.00404 0.23758 0.04963 64 2PY 0.27017 -0.00255 -0.00141 0.24287 -0.37252 65 2PZ -0.00999 -0.01136 -0.44205 0.00086 0.00052 66 3S 0.11550 0.26032 0.00129 -0.33071 -1.64019 67 3PX -0.85471 0.15514 0.00656 -0.35354 -0.20073 68 3PY -0.67874 0.05470 0.00403 -0.38316 0.59130 69 3PZ 0.01526 0.02133 0.75820 -0.00160 -0.00139 70 4XX -0.12835 0.05419 0.00123 -0.07024 0.05731 71 4YY 0.03039 -0.04206 -0.00003 -0.00964 0.05922 72 4ZZ 0.06098 -0.03442 -0.00095 0.09520 -0.03550 73 4XY 0.01773 -0.00226 0.00000 0.02953 -0.02138 74 4XZ -0.00104 -0.00072 -0.04802 -0.00004 0.00020 75 4YZ -0.00280 -0.00225 -0.11086 0.00001 0.00034 76 6 O 1S -0.00048 0.00678 -0.00024 0.00521 0.00366 77 2S 0.14347 -0.04078 -0.00127 0.29041 -0.00309 78 2PX -0.06098 0.15873 -0.00251 -0.06496 -0.09207 79 2PY 0.08370 -0.21557 0.00556 -0.07200 -0.01970 80 2PZ -0.00050 0.00211 0.11409 0.00140 -0.00350 81 3S -0.19130 -0.12167 0.00748 -0.63563 -0.24378 82 3PX 0.07065 -0.29885 0.00608 0.12266 0.21019 83 3PY -0.13626 0.44708 -0.01252 0.27338 0.09219 84 3PZ 0.00196 -0.00562 -0.20887 -0.00325 0.00361 85 4XX 0.01958 -0.07165 0.00132 0.04077 -0.01383 86 4YY 0.06920 0.00813 -0.00120 0.10660 -0.00958 87 4ZZ 0.03575 -0.00144 -0.00084 0.12567 0.04081 88 4XY -0.00123 -0.00965 0.00008 0.02494 0.00498 89 4XZ 0.00138 -0.00251 -0.02516 -0.00060 -0.00031 90 4YZ 0.00137 -0.00336 -0.03637 -0.00072 -0.00024 91 7 C 1S 0.00629 -0.02373 0.00054 0.03775 -0.00601 92 2S 0.14610 0.04342 -0.00322 0.02253 -0.01297 93 2PX 0.18400 -0.46033 0.01288 -0.32915 -0.09924 94 2PY -0.05336 0.32763 -0.00994 0.08442 0.12214 95 2PZ 0.01400 -0.03033 -0.44228 -0.00813 -0.00187 96 3S -0.28377 -0.03057 0.00610 -0.33089 -0.10176 97 3PX -0.39840 0.94169 -0.02609 0.50854 0.24507 98 3PY 0.10766 -0.40149 0.01351 -0.11468 -0.13465 99 3PZ -0.02416 0.04875 0.75851 0.01630 0.00329 100 4XX 0.01513 0.01335 -0.00207 -0.00265 -0.01955 101 4YY 0.02331 -0.10433 0.00239 -0.07727 -0.02000 102 4ZZ -0.00066 0.07012 -0.00006 0.09524 0.02036 103 4XY 0.00552 0.08457 -0.00120 0.01549 0.00447 104 4XZ -0.00281 0.00556 0.12012 0.00012 0.00017 105 4YZ -0.00089 0.00315 0.01375 0.00158 0.00004 106 8 H 1S 0.57092 0.41761 0.00251 -0.05830 0.31157 107 2S -0.94906 -0.77520 -0.00995 0.56073 -0.75286 108 9 H 1S -0.08711 -0.11363 0.40884 0.42470 0.45678 109 2S 0.39295 0.51283 -0.86268 -0.47982 -0.80071 110 10 H 1S -0.08810 -0.07444 -0.40953 0.41600 0.45668 111 2S 0.40006 0.42867 0.86452 -0.45636 -0.80014 112 11 H 1S -0.02730 0.10064 -0.41125 0.41688 -0.00419 113 2S 0.18786 -0.53504 0.87461 -0.45765 -0.08348 114 12 H 1S 0.07714 -0.70356 0.01516 -0.05813 -0.09995 115 2S -0.19814 1.20992 -0.02759 0.56072 0.28254 116 13 H 1S -0.04788 0.14522 0.40699 0.42384 -0.00241 117 2S 0.23219 -0.62281 -0.85257 -0.47812 -0.08806 118 14 H 1S 0.13489 -0.02022 0.40733 0.41978 -0.45486 119 2S -0.62526 0.08666 -0.85846 -0.46677 0.88949 120 15 H 1S 0.11567 -0.03767 -0.41023 0.42032 -0.45313 121 2S -0.58736 0.12758 0.86747 -0.46851 0.88530 122 16 H 1S -0.64771 0.28407 0.00558 -0.05844 -0.21191 123 2S 1.14647 -0.43186 -0.01033 0.56082 0.47121 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.93970 0.97646 1.02097 1.02100 1.02330 1 1 B 1S -0.00001 0.02030 0.00034 -0.00002 0.00001 2 2S 0.00004 0.06911 0.00098 0.00024 0.00003 3 2PX -0.15327 -0.00051 0.02029 0.02688 0.48107 4 2PY -0.07932 -0.00033 -0.00652 0.05092 0.28022 5 2PZ -0.00041 -0.00017 0.00004 -0.00004 -0.00038 6 3S -0.00013 -0.00640 0.00123 0.00280 -0.00047 7 3PX 0.41381 0.00004 -0.00732 -0.07572 -0.44322 8 3PY 0.83884 -0.00002 0.02455 0.00180 0.50036 9 3PZ 0.00069 -0.00162 -0.00015 0.00003 0.00028 10 4XX -0.01940 0.08492 0.00842 -0.00100 0.11692 11 4YY 0.01937 0.08520 -0.00633 0.00071 -0.11682 12 4ZZ 0.00000 -0.05692 -0.00080 0.00005 -0.00005 13 4XY 0.02304 0.00020 -0.00270 -0.02594 -0.22251 14 4XZ 0.00063 -0.00030 0.02928 0.14079 -0.01279 15 4YZ 0.00060 0.00096 -0.14145 0.02920 0.00171 16 2 O 1S -0.00411 0.00150 -0.00053 -0.00078 -0.01483 17 2S -0.00900 -0.16797 -0.00195 0.03146 0.22912 18 2PX -0.01376 -0.06148 0.00335 -0.00587 0.01686 19 2PY 0.03828 0.15531 -0.00306 -0.04283 -0.36401 20 2PZ 0.00041 0.00568 -0.71696 0.18173 0.00315 21 3S 0.33380 0.06726 0.01321 -0.03142 -0.01395 22 3PX 0.09403 0.16570 0.00744 0.03822 0.42311 23 3PY -0.04232 -0.24429 0.00792 0.09271 0.85456 24 3PZ 0.00043 -0.00624 0.93475 -0.20066 -0.00691 25 4XX 0.01301 -0.09623 -0.00151 0.01505 0.09920 26 4YY 0.01304 -0.02872 -0.00029 0.00368 0.03773 27 4ZZ -0.04477 -0.04339 -0.00068 0.01079 0.06612 28 4XY -0.00299 -0.02096 -0.00044 -0.00154 -0.02278 29 4XZ -0.00025 -0.00059 0.05219 -0.00730 -0.00085 30 4YZ -0.00017 -0.00010 0.00420 -0.04446 0.00309 31 3 C 1S -0.01682 -0.00951 -0.00062 0.00361 0.01131 32 2S 0.45920 -0.99376 -0.01213 0.04715 0.27350 33 2PX -0.16814 0.25733 0.00229 0.00188 -0.01244 34 2PY 0.16767 0.07821 -0.00656 -0.01863 -0.13550 35 2PZ 0.00342 0.00237 0.07980 0.07838 -0.00938 36 3S -0.88797 2.46031 0.03445 -0.10148 -0.46222 37 3PX 0.35708 -0.43917 -0.00527 0.00596 0.12939 38 3PY -0.23195 -0.13880 0.00513 -0.03459 -0.37880 39 3PZ -0.00759 -0.00268 -0.60161 -0.06352 0.02166 40 4XX 0.05273 -0.05517 -0.00066 0.00540 0.03954 41 4YY 0.03734 -0.02958 -0.00433 -0.01218 -0.12971 42 4ZZ -0.03223 -0.04236 0.00308 0.01720 0.14494 43 4XY 0.00701 0.00343 0.00045 0.00213 0.03634 44 4XZ 0.00047 0.00018 0.02168 0.01565 -0.00228 45 4YZ 0.00039 -0.00092 0.04933 -0.08629 0.00116 46 4 O 1S 0.00225 0.00148 0.00043 -0.00084 0.00139 47 2S -0.01438 -0.16764 -0.01097 -0.01796 -0.29687 48 2PX 0.02380 -0.10310 -0.01433 -0.02397 -0.37073 49 2PY 0.12406 -0.13049 -0.00934 0.00102 -0.08880 50 2PZ -0.00360 -0.00495 0.20080 -0.70860 0.05505 51 3S -0.08879 0.06728 0.00820 0.04995 0.42664 52 3PX -0.05367 0.12684 0.03806 0.03798 0.84915 53 3PY -0.29256 0.26526 0.00847 0.01152 0.09645 54 3PZ 0.00414 0.00701 -0.29329 0.90577 -0.06936 55 4XX -0.01411 -0.06131 -0.00188 -0.00300 -0.05242 56 4YY -0.00040 -0.06343 -0.00436 -0.00729 -0.12473 57 4ZZ 0.02594 -0.04327 -0.00416 -0.00881 -0.10872 58 4XY -0.00647 0.04418 0.00152 0.00472 0.05350 59 4XZ -0.00014 0.00022 -0.02172 -0.04668 0.00470 60 4YZ 0.00044 0.00056 -0.03539 0.02917 -0.00140 61 5 C 1S -0.02720 -0.00952 -0.00081 -0.00327 -0.03673 62 2S 0.43621 -0.99270 -0.01345 -0.02361 -0.39545 63 2PX 0.20817 -0.19611 -0.00585 -0.00049 -0.05537 64 2PY -0.18602 0.18346 -0.00225 -0.00386 -0.06490 65 2PZ 0.00071 0.00154 -0.10805 0.02972 0.00035 66 3S -1.06325 2.45803 0.02918 0.06095 0.85140 67 3PX -0.39189 0.34008 -0.01099 -0.02017 -0.35409 68 3PY 0.17348 -0.30994 -0.01040 -0.01002 -0.27433 69 3PZ -0.00328 -0.00600 0.35615 -0.48699 0.03181 70 4XX 0.00619 -0.03357 0.00273 0.00388 0.06375 71 4YY 0.01532 -0.05133 0.00137 -0.00117 0.00039 72 4ZZ 0.00304 -0.04209 -0.00663 -0.00934 -0.16033 73 4XY -0.01467 0.01091 0.00394 0.00380 0.09021 74 4XZ -0.00023 0.00004 -0.03079 -0.07938 0.00788 75 4YZ -0.00022 0.00028 -0.04613 -0.03334 0.00421 76 6 O 1S 0.00186 0.00148 0.00014 0.00165 0.01343 77 2S 0.02338 -0.16801 0.00708 -0.01055 0.06711 78 2PX 0.07921 0.16485 -0.00504 0.02265 0.06170 79 2PY 0.04862 -0.02450 0.00758 -0.00525 0.10924 80 2PZ 0.00333 -0.00365 0.51601 0.52688 -0.05956 81 3S -0.24490 0.06761 -0.01716 -0.02184 -0.41225 82 3PX -0.19648 -0.29384 0.01220 -0.03116 -0.02110 83 3PY -0.03958 -0.02193 -0.01519 0.05483 0.10590 84 3PZ -0.00424 0.00524 -0.64118 -0.70509 0.07860 85 4XX -0.00663 -0.02988 0.00150 -0.00427 -0.00382 86 4YY -0.00491 -0.09512 0.00249 -0.00214 0.04352 87 4ZZ 0.01881 -0.04337 0.00313 -0.00173 0.04251 88 4XY -0.01157 -0.02327 0.00182 -0.00185 0.02065 89 4XZ 0.00017 -0.00011 -0.01910 0.03680 -0.00243 90 4YZ -0.00002 -0.00028 0.04845 0.02647 -0.00356 91 7 C 1S 0.04400 -0.00956 0.00106 0.00009 0.02528 92 2S -0.89478 -0.99398 0.00146 -0.01095 0.11797 93 2PX -0.28640 -0.06117 -0.00409 0.01475 0.02720 94 2PY -0.33478 -0.26170 -0.00091 -0.00851 -0.06340 95 2PZ -0.00213 0.00217 0.02840 -0.10789 0.01047 96 3S 1.94992 2.46100 -0.00225 0.00916 -0.37921 97 3PX 0.33388 0.09947 -0.00569 0.01155 -0.02160 98 3PY 0.61906 0.44967 0.00783 -0.00170 0.09368 99 3PZ 0.00493 -0.00752 0.24501 0.55003 -0.05833 100 4XX -0.03797 -0.03872 -0.00076 0.00914 0.03052 101 4YY -0.07356 -0.04624 0.00022 -0.00100 -0.00510 102 4ZZ 0.02919 -0.04224 0.00205 -0.01002 0.01540 103 4XY -0.01605 -0.01444 0.00097 -0.00456 0.01047 104 4XZ -0.00039 0.00040 -0.08748 0.01381 0.00099 105 4YZ 0.00091 -0.00018 0.04723 0.02263 -0.00352 106 8 H 1S -0.06489 0.13443 -0.01023 -0.02908 -0.33885 107 2S 0.10911 -0.85402 0.00119 0.05071 0.34361 108 9 H 1S -0.26150 0.12017 0.03235 -0.13251 0.17892 109 2S 0.56664 -0.67463 0.27505 0.28557 -0.00454 110 10 H 1S -0.25905 0.12452 -0.02769 0.19844 0.15712 111 2S 0.55711 -0.68258 -0.30135 -0.29154 0.05819 112 11 H 1S 0.52494 0.12197 0.16936 -0.06649 0.13942 113 2S -0.97088 -0.68183 -0.11656 0.40003 -0.05739 114 12 H 1S 0.30240 0.13371 -0.00241 0.03181 0.15677 115 2S -0.70662 -0.85347 0.00357 -0.02985 -0.04703 116 13 H 1S 0.52644 0.12250 -0.14821 0.04725 0.13580 117 2S -0.97727 -0.67582 0.09774 -0.38513 0.01217 118 14 H 1S -0.26538 0.12143 0.11944 0.08440 -0.31844 119 2S 0.41372 -0.67341 -0.39505 0.10784 -0.00499 120 15 H 1S -0.26606 0.12325 -0.13746 -0.13225 -0.29302 121 2S 0.41161 -0.68255 0.39417 -0.10125 -0.00818 122 16 H 1S -0.23789 0.13357 0.01259 0.00013 0.18167 123 2S 0.59822 -0.85268 -0.01646 -0.01385 -0.29936 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.02333 1.08310 1.11386 1.11396 1.19017 1 1 B 1S -0.00003 0.09640 -0.00005 -0.00002 0.00076 2 2S -0.00046 0.85251 -0.00047 0.00020 0.00800 3 2PX -0.28281 -0.00002 -0.03445 -0.18457 -0.00170 4 2PY 0.48071 0.00022 -0.18497 0.03447 0.00144 5 2PZ 0.00028 0.00062 0.00016 0.00004 -0.05491 6 3S -0.00044 1.81224 -0.00074 -0.00042 0.00851 7 3PX -0.49917 -0.00011 -0.80633 -1.30251 0.00314 8 3PY -0.44754 -0.00033 -1.30105 0.80690 0.00764 9 3PZ -0.00033 0.00340 -0.00312 0.00368 -0.88247 10 4XX -0.19367 0.16568 0.01008 0.01038 0.00117 11 4YY 0.19359 0.16568 -0.01028 -0.01038 0.00066 12 4ZZ 0.00001 -0.08612 0.00006 -0.00004 -0.00037 13 4XY -0.13436 -0.00007 -0.01201 0.01155 -0.00007 14 4XZ -0.00777 -0.00083 -0.00103 0.00125 0.00017 15 4YZ -0.00479 -0.00010 0.00124 -0.00162 0.00020 16 2 O 1S 0.00703 0.01549 0.00919 0.00304 0.00013 17 2S 0.20941 0.17102 -0.15946 0.00507 0.00222 18 2PX -0.13534 0.13675 -0.06773 -0.26443 -0.00022 19 2PY -0.21102 0.32196 -0.07675 0.31946 0.00298 20 2PZ -0.02796 0.00247 -0.00112 0.00034 -0.52789 21 3S -0.48547 -0.50999 0.02501 0.22065 -0.00387 22 3PX 0.14840 -0.78489 -0.42357 0.49043 -0.00032 23 3PY 0.40930 -0.90118 -0.13348 -0.60099 -0.00735 24 3PZ 0.03490 -0.00414 0.00108 -0.00059 0.95581 25 4XX 0.11165 0.02949 -0.02683 0.08530 0.00082 26 4YY 0.01306 0.03459 -0.06118 0.01124 0.00056 27 4ZZ 0.08730 0.03734 -0.00358 -0.11037 0.00018 28 4XY 0.00238 0.02705 0.00331 -0.03619 0.00012 29 4XZ 0.00137 0.00009 -0.00018 0.00094 -0.01564 30 4YZ 0.00256 0.00094 0.00030 0.00014 -0.05420 31 3 C 1S 0.03577 0.02981 0.05431 0.05680 0.00006 32 2S 0.29495 0.47127 0.94040 0.88964 0.00368 33 2PX 0.04021 0.06477 -0.04382 0.13654 -0.00002 34 2PY -0.01385 0.14803 -0.15519 0.07755 0.00097 35 2PZ -0.00046 0.00138 -0.00455 0.00135 -0.06254 36 3S -0.70816 -1.42018 -2.76501 -1.88851 -0.00726 37 3PX -0.00648 -0.30204 -0.15859 -0.07931 0.00264 38 3PY -0.29369 0.16016 0.39507 -0.22332 0.00361 39 3PZ -0.01596 -0.00142 0.01122 -0.00441 -0.32056 40 4XX 0.03622 -0.03224 0.03404 0.11196 0.00016 41 4YY -0.05850 0.13662 0.06682 0.04957 -0.00197 42 4ZZ 0.10110 -0.04895 0.03688 0.01029 0.00213 43 4XY -0.00573 -0.06933 0.00144 -0.01875 -0.00062 44 4XZ -0.00017 -0.00004 -0.00013 -0.00093 0.06208 45 4YZ 0.00313 0.00306 0.00212 -0.00007 0.08476 46 4 O 1S -0.01636 0.01548 -0.00197 -0.00948 0.00009 47 2S 0.09480 0.17120 0.08380 0.13549 0.00214 48 2PX 0.14209 -0.34746 -0.17527 -0.01450 -0.00155 49 2PY 0.17628 -0.04274 -0.32663 0.21189 0.00339 50 2PZ 0.04760 0.00386 0.00158 0.00312 -0.52782 51 3S 0.22934 -0.51025 0.17926 -0.13132 -0.00612 52 3PX -0.61330 1.17337 0.07443 -0.42192 0.00666 53 3PY -0.01504 -0.22848 0.77796 -0.10248 -0.00893 54 3PZ -0.06182 -0.00575 -0.00129 -0.00574 0.95559 55 4XX 0.01162 0.05372 0.02722 0.04210 0.00072 56 4YY 0.04539 0.01041 0.10026 -0.01405 -0.00021 57 4ZZ 0.01398 0.03734 -0.09383 0.05814 0.00120 58 4XY 0.00819 -0.01092 -0.00699 0.02587 -0.00010 59 4XZ 0.00227 0.00012 0.00060 -0.00059 0.05459 60 4YZ -0.00266 -0.00023 0.00054 -0.00057 0.01363 61 5 C 1S -0.00784 0.02978 0.02200 -0.07546 -0.00012 62 2S 0.09240 0.47086 0.30001 -1.25912 -0.00199 63 2PX 0.11161 -0.16065 -0.19534 -0.06757 -0.00003 64 2PY 0.02910 -0.01806 0.04866 -0.07420 -0.00103 65 2PZ -0.00429 0.00019 -0.00010 -0.00022 -0.06248 66 3S -0.05314 -1.41908 -0.25276 3.33889 -0.00030 67 3PX 0.09985 0.01253 0.33249 0.11095 -0.00013 68 3PY 0.19114 -0.34163 0.20511 0.26915 -0.00259 69 3PZ 0.03794 0.00195 0.00138 0.00333 -0.32053 70 4XX -0.03270 0.04232 0.01446 -0.07726 -0.00012 71 4YY -0.03441 0.06214 0.07498 -0.09088 -0.00032 72 4ZZ 0.07578 -0.04908 -0.00959 -0.03706 -0.00033 73 4XY -0.06718 0.11917 -0.02673 -0.00281 0.00132 74 4XZ 0.00399 0.00072 0.00060 0.00011 -0.10438 75 4YZ 0.00083 0.00035 0.00019 -0.00024 0.01125 76 6 O 1S 0.00931 0.01549 -0.00724 0.00643 0.00015 77 2S -0.30447 0.17118 0.07543 -0.14079 -0.00070 78 2PX 0.33866 0.21054 -0.33806 -0.23255 0.00117 79 2PY -0.25749 -0.27966 -0.10805 0.04934 -0.00142 80 2PZ -0.01877 0.00207 -0.00533 0.00312 -0.52781 81 3S 0.25681 -0.51046 -0.20333 -0.08859 -0.00079 82 3PX -0.59951 -0.38826 0.61545 0.46598 -0.00318 83 3PY 0.85579 1.13062 -0.11069 0.43810 0.01054 84 3PZ 0.02585 -0.00347 0.00746 -0.00571 0.95552 85 4XX -0.07906 0.01302 -0.02164 -0.07628 -0.00062 86 4YY -0.10277 0.05114 -0.01782 -0.04844 0.00000 87 4ZZ -0.10133 0.03737 0.09735 0.05209 0.00025 88 4XY -0.06085 -0.01617 -0.05545 -0.01413 -0.00006 89 4XZ -0.00225 0.00045 0.00028 0.00036 -0.03899 90 4YZ -0.00087 -0.00050 0.00017 0.00058 0.04053 91 7 C 1S -0.02795 0.02975 -0.07632 0.01866 0.00040 92 2S -0.38837 0.47014 -1.24047 0.36964 0.00777 93 2PX 0.11272 0.09596 0.05708 -0.09692 -0.00023 94 2PY -0.05426 -0.13026 0.07812 0.17841 0.00100 95 2PZ 0.00681 0.00141 0.00104 -0.00340 -0.06257 96 3S 0.76409 -1.41727 3.01804 -1.45068 -0.02445 97 3PX 0.46681 0.28974 -0.07835 0.44222 0.00725 98 3PY -0.14342 0.18159 -0.12553 -0.14191 -0.00235 99 3PZ -0.02532 -0.00179 -0.00506 0.01189 -0.32027 100 4XX 0.11456 0.14644 -0.09761 0.01031 -0.00059 101 4YY -0.02555 -0.04212 -0.09283 -0.00367 -0.00092 102 4ZZ -0.17664 -0.04908 -0.02715 0.02676 0.00220 103 4XY -0.08289 -0.04980 -0.02646 -0.03512 0.00080 104 4XZ 0.00160 0.00225 -0.00078 0.00053 0.04242 105 4YZ -0.00312 -0.00127 -0.00080 -0.00063 -0.09612 106 8 H 1S -0.01320 0.34221 0.16510 0.14132 0.00075 107 2S 0.14390 0.02790 0.73170 0.20501 0.00215 108 9 H 1S 0.26251 0.09151 0.15176 0.18210 0.12422 109 2S -0.01338 0.15215 0.33598 0.31929 0.06135 110 10 H 1S 0.24841 0.09030 0.14540 0.18212 -0.12507 111 2S -0.00558 0.14933 0.35401 0.31456 -0.05585 112 11 H 1S -0.27092 0.09046 -0.23089 0.03685 -0.12390 113 2S -0.04241 0.14811 -0.45033 0.14673 -0.05548 114 12 H 1S 0.30025 0.34226 -0.20533 0.07257 0.00186 115 2S -0.37230 0.02705 -0.54348 0.53101 0.00676 116 13 H 1S -0.27859 0.09091 -0.23261 0.03870 0.12538 117 2S 0.00338 0.15238 -0.44368 0.13346 0.06130 118 14 H 1S 0.01594 0.08980 0.08264 -0.22012 0.12438 119 2S 0.01266 0.15065 0.10265 -0.45879 0.05777 120 15 H 1S 0.02308 0.09168 0.08365 -0.21989 -0.12475 121 2S 0.04367 0.15060 0.10194 -0.45475 -0.05955 122 16 H 1S -0.28748 0.34216 0.03991 -0.21381 0.00103 123 2S 0.22813 0.02758 -0.18815 -0.73611 -0.00079 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.25373 1.25375 1.38105 1.43439 1.43458 1 1 B 1S 0.00016 0.00020 -0.06019 -0.00015 0.00009 2 2S 0.00126 0.00161 -0.43605 -0.00093 0.00075 3 2PX 0.00023 0.00018 0.00057 -0.10648 0.27352 4 2PY -0.00126 -0.00001 0.00069 -0.27390 -0.10646 5 2PZ 0.00001 0.00003 -0.00105 -0.00044 0.00049 6 3S 0.00012 0.00160 -0.42665 -0.00052 0.00071 7 3PX 0.00272 0.00746 0.00661 -1.47309 1.87539 8 3PY 0.00931 -0.00729 0.00301 -1.87481 -1.47339 9 3PZ 0.00030 0.00012 -0.00045 -0.00085 0.00146 10 4XX 0.00092 0.00028 -0.06045 -0.21481 0.31130 11 4YY -0.00069 0.00005 -0.06239 0.21432 -0.31113 12 4ZZ 0.00009 0.00021 0.09256 0.00037 -0.00020 13 4XY -0.00020 0.00080 -0.00058 0.35934 0.24780 14 4XZ 0.14774 0.72750 -0.00009 -0.00061 -0.00254 15 4YZ 0.72752 -0.14773 0.00159 0.00283 0.00054 16 2 O 1S -0.00011 0.00006 -0.00467 0.03355 -0.00436 17 2S -0.00251 0.00110 -0.16373 0.52807 0.01469 18 2PX -0.00050 0.00108 -0.35260 0.32781 0.11804 19 2PY 0.00167 0.00015 0.14798 -0.14296 -0.06083 20 2PZ -0.13166 0.00886 -0.00116 -0.00128 -0.00041 21 3S 0.00709 -0.00339 0.52063 -1.68062 0.11650 22 3PX 0.00264 -0.00437 0.83177 -1.52463 -0.60628 23 3PY -0.00346 -0.00109 -0.02528 -0.24528 0.20165 24 3PZ 0.46628 0.10891 0.00420 0.00379 0.00075 25 4XX -0.00094 0.00006 0.01363 0.14660 -0.04999 26 4YY -0.00071 0.00050 -0.03207 0.09947 0.08116 27 4ZZ -0.00059 0.00029 -0.10706 0.15546 -0.03060 28 4XY -0.00013 0.00015 -0.12372 0.22763 -0.07364 29 4XZ -0.21080 0.05083 0.00037 0.00027 0.00039 30 4YZ -0.16014 -0.17522 -0.00199 -0.00056 0.00042 31 3 C 1S -0.00017 -0.00004 0.03304 0.03504 0.01208 32 2S -0.00323 -0.00045 0.51720 0.42359 0.38789 33 2PX 0.00040 -0.00042 0.19560 -0.03210 -0.01313 34 2PY -0.00180 -0.00049 0.11481 0.20400 0.13624 35 2PZ -0.04685 -0.00597 0.00280 0.00079 0.00265 36 3S 0.00956 -0.00076 -0.66607 -1.77984 -1.14616 37 3PX 0.00020 0.00031 -0.00044 -0.68322 -0.00183 38 3PY 0.00817 0.00432 -0.51425 -0.38653 -0.22994 39 3PZ -0.37533 -0.03153 -0.01150 -0.00567 -0.00786 40 4XX 0.00002 -0.00046 0.12798 -0.10290 -0.05364 41 4YY -0.00377 0.00089 -0.12897 0.13462 -0.00569 42 4ZZ 0.00349 -0.00063 0.08140 -0.02665 0.05437 43 4XY -0.00035 -0.00021 0.09847 -0.21899 0.02946 44 4XZ 0.17593 -0.01598 -0.00096 -0.00062 -0.00028 45 4YZ 0.09503 -0.04844 -0.00526 0.00210 -0.00310 46 4 O 1S 0.00013 0.00003 -0.00455 -0.01296 0.03129 47 2S 0.00283 -0.00145 -0.16170 -0.27641 0.45137 48 2PX 0.00018 -0.00056 0.04759 0.02580 -0.03170 49 2PY 0.00168 -0.00055 -0.37726 -0.29364 0.24295 50 2PZ 0.07362 0.10993 -0.00048 -0.00041 0.00152 51 3S -0.00787 0.00144 0.51409 0.73875 -1.51785 52 3PX 0.00102 0.00406 -0.38813 -0.60007 0.78151 53 3PY -0.00371 -0.00113 0.72583 1.14301 -0.72702 54 3PZ -0.13910 -0.45888 0.00096 0.00133 -0.00160 55 4XX 0.00111 -0.00040 -0.11230 -0.13504 0.24847 56 4YY 0.00017 -0.00040 0.09463 -0.01447 -0.05044 57 4ZZ 0.00101 -0.00013 -0.10635 -0.05140 0.15043 58 4XY -0.00019 -0.00015 0.03836 -0.01997 -0.17032 59 4XZ -0.01272 -0.27457 0.00028 0.00081 0.00149 60 4YZ 0.16523 0.02289 0.00024 0.00045 0.00019 61 5 C 1S -0.00019 0.00031 0.03325 -0.02791 0.02416 62 2S -0.00229 0.00336 0.52009 -0.54665 0.17046 63 2PX -0.00033 0.00011 -0.19802 0.17605 -0.08258 64 2PY -0.00073 0.00013 0.11113 0.13423 -0.07324 65 2PZ 0.01827 0.04362 -0.00017 0.00007 -0.00010 66 3S 0.00494 -0.01135 -0.67812 1.88227 -0.96451 67 3PX -0.00024 0.00101 0.44841 -0.51005 0.48426 68 3PY 0.00084 -0.00348 0.25423 0.10167 -0.40197 69 3PZ 0.16041 0.34109 0.00058 -0.00061 0.00004 70 4XX -0.00033 -0.00003 0.00892 0.04087 -0.07956 71 4YY -0.00001 0.00027 -0.00978 -0.00534 0.13690 72 4ZZ -0.00011 0.00015 0.08129 -0.03352 -0.05077 73 4XY 0.00040 0.00021 -0.17644 -0.12264 0.19379 74 4XZ 0.12846 0.12278 -0.00060 -0.00012 0.00049 75 4YZ -0.04332 -0.09590 -0.00014 0.00012 0.00033 76 6 O 1S -0.00001 -0.00007 -0.00458 -0.02059 -0.02689 77 2S -0.00091 -0.00119 -0.16291 -0.25223 -0.46492 78 2PX -0.00066 0.00166 0.30413 0.04881 0.30489 79 2PY -0.00036 0.00006 0.23102 0.04492 0.21985 80 2PZ 0.05857 -0.11856 -0.00208 -0.00069 0.00055 81 3S 0.00103 0.00452 0.51691 0.94441 1.39778 82 3PX 0.00227 -0.00391 -0.43833 0.13627 -0.71499 83 3PY 0.00208 -0.00257 -0.70511 -0.35720 -1.46163 84 3PZ -0.32817 0.34950 0.00444 0.00033 -0.00309 85 4XX -0.00042 -0.00031 0.07153 0.11983 -0.00039 86 4YY -0.00021 -0.00051 -0.08975 -0.21605 -0.22853 87 4ZZ 0.00025 -0.00036 -0.10662 -0.10478 -0.11928 88 4XY 0.00024 0.00012 0.08452 0.02065 0.09250 89 4XZ 0.17008 0.05974 -0.00123 0.00129 0.00212 90 4YZ -0.16912 0.20563 -0.00081 0.00005 0.00060 91 7 C 1S 0.00018 -0.00014 0.03312 -0.00685 -0.03638 92 2S 0.00232 -0.00249 0.51716 0.12731 -0.56064 93 2PX 0.00094 -0.00082 0.00154 0.01152 -0.22924 94 2PY 0.00021 -0.00044 -0.22671 -0.01329 0.09263 95 2PZ 0.02864 -0.03757 0.00296 0.00128 -0.00214 96 3S -0.00933 0.00952 -0.66757 -0.10754 2.11403 97 3PX -0.00296 0.00233 -0.44386 -0.17729 0.09348 98 3PY 0.00425 -0.00196 0.25936 -0.28976 -0.73810 99 3PZ 0.21530 -0.30940 -0.01082 -0.00355 0.00782 100 4XX 0.00101 -0.00235 -0.13790 -0.15500 -0.18762 101 4YY 0.00033 -0.00094 0.13721 0.08770 0.18974 102 4ZZ -0.00125 0.00316 0.08118 0.06091 -0.00401 103 4XY -0.00093 0.00203 0.07929 -0.02850 0.02733 104 4XZ 0.03222 0.01209 -0.00360 -0.00279 -0.00044 105 4YZ 0.06709 -0.19211 0.00365 0.00018 -0.00228 106 8 H 1S -0.00163 0.00065 0.05478 0.18915 0.12406 107 2S 0.00242 0.00256 -0.14655 -0.11868 -0.00508 108 9 H 1S 0.11451 0.00424 0.17557 0.16032 0.09498 109 2S 0.13145 0.02712 0.21255 0.11570 0.39813 110 10 H 1S -0.11393 -0.00434 0.17728 0.15814 0.09752 111 2S -0.13968 -0.02889 0.20060 0.11234 0.38895 112 11 H 1S 0.06098 -0.09641 0.17786 0.00584 -0.18584 113 2S 0.09449 -0.10606 0.19925 0.28273 -0.29227 114 12 H 1S 0.00087 -0.00148 0.05484 0.01323 -0.22578 115 2S -0.00155 -0.00044 -0.14653 0.05422 0.10550 116 13 H 1S -0.06086 0.09713 0.17536 0.00376 -0.18615 117 2S -0.08973 0.10089 0.21125 0.28720 -0.29876 118 14 H 1S -0.05410 -0.09995 0.17767 -0.16223 0.08920 119 2S -0.04359 -0.13132 0.20676 -0.39748 -0.09899 120 15 H 1S 0.05280 0.10250 0.17699 -0.16275 0.08888 121 2S 0.04341 0.13133 0.20832 -0.39741 -0.09869 122 16 H 1S 0.00002 0.00105 0.05616 -0.20208 0.10139 123 2S -0.00135 0.00157 -0.14653 0.06294 -0.09985 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.50942 1.53299 1.53302 1.56352 1.56353 1 1 B 1S -0.00019 0.00017 0.00029 0.00052 0.00009 2 2S 0.00249 0.00111 -0.00118 0.00076 0.00029 3 2PX 0.00065 -0.01250 0.00237 -0.02490 0.39785 4 2PY -0.00190 -0.00064 0.00634 -0.39778 -0.02503 5 2PZ -0.10333 -0.00007 -0.00013 0.00021 -0.00004 6 3S 0.01904 -0.00441 -0.02128 -0.02156 -0.00340 7 3PX -0.00450 0.03347 -0.00370 -0.36414 -0.97606 8 3PY 0.00086 0.00822 -0.00831 0.97737 -0.36543 9 3PZ -0.14688 -0.00005 -0.00010 0.00087 -0.00051 10 4XX 0.00270 -0.00403 -0.00343 0.10644 0.13602 11 4YY 0.00132 0.00281 -0.00142 -0.11037 -0.13662 12 4ZZ -0.00583 0.00167 0.00660 0.00608 0.00097 13 4XY 0.00101 0.00487 -0.00370 0.15728 -0.12500 14 4XZ 0.00003 0.11535 -0.21624 -0.00308 0.00468 15 4YZ 0.00019 -0.21616 -0.11541 -0.00211 -0.00666 16 2 O 1S 0.00025 0.00045 -0.00022 -0.03100 -0.02219 17 2S 0.00218 -0.00905 0.00375 -0.68443 0.17362 18 2PX 0.00113 -0.01066 0.00080 0.10338 0.36804 19 2PY -0.00155 -0.00979 0.00487 -0.16163 0.27192 20 2PZ -0.06810 0.06062 -0.02307 -0.00009 0.00113 21 3S -0.00892 0.00555 -0.00173 1.88032 0.20236 22 3PX -0.00757 0.02481 0.00605 -0.59151 -0.97441 23 3PY -0.00308 0.01538 0.00063 0.04289 -0.39041 24 3PZ 0.24214 -0.25197 -0.10773 -0.00244 -0.00562 25 4XX 0.00079 -0.00168 0.00144 -0.33102 -0.01370 26 4YY 0.00268 -0.00690 -0.00162 0.00801 0.15504 27 4ZZ -0.00177 0.00487 0.00206 -0.14995 -0.11328 28 4XY -0.00053 0.00290 0.00097 -0.15617 -0.08191 29 4XZ 0.29101 -0.33065 -0.07340 -0.00248 -0.01234 30 4YZ -0.17812 0.19025 0.28346 0.00422 0.00555 31 3 C 1S 0.00018 -0.00094 -0.00007 0.02529 0.03974 32 2S 0.00283 -0.01021 -0.00116 0.30554 0.51823 33 2PX -0.00073 0.00095 0.00088 -0.07489 -0.03755 34 2PY 0.00028 -0.00052 0.00066 -0.06611 0.08305 35 2PZ 0.09409 -0.13034 -0.02931 -0.00065 -0.00396 36 3S -0.01081 0.03971 0.00729 -1.43387 -1.88581 37 3PX -0.00213 0.01593 0.00099 -0.42307 -0.59941 38 3PY -0.00088 0.00358 -0.00298 0.06218 -0.30859 39 3PZ -0.13297 0.25301 0.10369 0.00085 0.00184 40 4XX -0.00018 0.00103 0.00025 -0.06077 -0.05699 41 4YY 0.00512 -0.00847 -0.00132 -0.10303 0.02574 42 4ZZ -0.00503 0.00741 0.00105 0.18233 0.03068 43 4XY 0.00142 -0.00260 -0.00258 0.27552 0.05658 44 4XZ -0.35175 0.43345 0.15090 0.00344 0.01551 45 4YZ -0.18915 0.27266 0.11968 -0.00287 0.00821 46 4 O 1S 0.00056 0.00073 -0.00103 0.03359 -0.01529 47 2S 0.00639 0.02641 -0.01325 0.17710 -0.67335 48 2PX 0.00313 -0.00953 -0.00338 0.31673 0.28714 49 2PY -0.00026 -0.00185 0.00299 -0.24049 0.05528 50 2PZ -0.06808 -0.05032 -0.04111 -0.00045 -0.00090 51 3S -0.02328 -0.06135 0.04601 -1.06731 1.50728 52 3PX -0.00275 0.00567 0.00626 -0.84292 -0.18858 53 3PY 0.00406 0.00732 -0.01204 0.81706 -0.13434 54 3PZ 0.24184 0.03280 0.27257 0.00314 -0.00120 55 4XX 0.00296 0.00830 -0.00515 0.04680 -0.19131 56 4YY 0.00067 0.00549 -0.00273 -0.01910 -0.15444 57 4ZZ 0.00122 0.00333 -0.00219 0.17330 -0.07321 58 4XY -0.00203 -0.00530 0.00495 -0.22905 0.15043 59 4XZ 0.00862 -0.18100 0.10378 0.00177 -0.00696 60 4YZ 0.34042 0.01314 0.43381 0.00357 -0.00258 61 5 C 1S -0.00043 -0.00035 0.00073 -0.04667 0.00193 62 2S -0.00618 -0.00399 0.01015 -0.59589 0.00379 63 2PX -0.00042 -0.00347 0.00137 0.00100 0.10753 64 2PY 0.00038 -0.00002 -0.00106 0.07910 0.00983 65 2PZ 0.09389 0.03984 0.12771 0.00112 0.00044 66 3S 0.02184 0.02224 -0.04023 2.32107 -0.28931 67 3PX -0.00237 0.00227 0.00494 -0.57190 -0.14547 68 3PY 0.00390 0.00685 -0.00824 0.50604 -0.15881 69 3PZ -0.13275 -0.03665 -0.27118 -0.00323 0.00080 70 4XX -0.00117 -0.00253 0.00200 -0.09695 0.07459 71 4YY 0.00255 0.00717 -0.00553 0.20295 -0.19985 72 4ZZ -0.00154 -0.00515 0.00382 -0.11452 0.14155 73 4XY 0.00108 0.00514 -0.00320 0.06662 -0.14349 74 4XZ 0.33918 0.07166 0.48280 0.00450 -0.00086 75 4YZ -0.20933 -0.05823 -0.24251 -0.00166 -0.00071 76 6 O 1S 0.00058 -0.00145 -0.00015 -0.00463 0.03715 77 2S 0.01158 -0.02054 -0.00921 0.48077 0.49530 78 2PX 0.00039 -0.00299 -0.00069 0.13957 0.13962 79 2PY -0.00081 -0.00794 0.00521 -0.39244 0.23253 80 2PZ -0.06813 -0.01041 0.06401 0.00038 -0.00088 81 3S -0.03224 0.06790 0.01917 -0.72619 -1.69528 82 3PX -0.00421 0.00977 0.00175 -0.03071 -0.35730 83 3PY 0.00147 0.02973 -0.01090 0.65944 -0.94062 84 3PZ 0.24194 0.21957 -0.16425 -0.00159 0.00823 85 4XX 0.00382 0.00466 -0.00478 0.12835 -0.12412 86 4YY 0.00482 -0.01287 -0.00299 0.14671 0.32530 87 4ZZ -0.00059 -0.00748 0.00247 -0.02316 0.18638 88 4XY -0.00021 -0.00274 0.00044 0.00682 0.09983 89 4XZ -0.29927 -0.40975 0.14466 0.00465 -0.01487 90 4YZ -0.16303 -0.02816 0.20464 0.00422 -0.00259 91 7 C 1S -0.00031 0.00142 -0.00011 0.02205 -0.04151 92 2S -0.00323 0.01745 0.00021 0.29982 -0.51994 93 2PX 0.00032 -0.00028 -0.00011 0.08796 -0.02859 94 2PY -0.00030 0.00400 0.00003 -0.05455 -0.07856 95 2PZ 0.09403 0.09069 -0.09820 -0.00163 0.00322 96 3S 0.01346 -0.07346 0.00132 -0.93745 2.16567 97 3PX -0.00256 0.01294 -0.00061 -0.09781 -0.24037 98 3PY -0.00378 0.01672 -0.00484 0.41709 -0.62578 99 3PZ -0.13279 -0.21651 0.16722 -0.00156 -0.00486 100 4XX 0.00491 -0.00744 -0.00452 0.11441 0.27489 101 4YY 0.00141 0.00704 -0.00143 -0.06152 -0.11932 102 4ZZ -0.00666 0.00093 0.00612 -0.06245 -0.17117 103 4XY -0.00223 -0.00778 0.00292 -0.00394 0.13425 104 4XZ 0.01211 -0.03425 0.00277 0.00120 0.00291 105 4YZ 0.39876 0.42142 -0.34777 -0.00915 0.01393 106 8 H 1S 0.00108 -0.00168 -0.00070 0.04158 0.08849 107 2S -0.00016 0.00052 -0.00232 0.21106 -0.00501 108 9 H 1S -0.03510 0.06711 -0.02335 0.13810 0.21634 109 2S 0.07584 -0.21290 -0.03198 0.09610 0.17193 110 10 H 1S 0.03515 -0.07714 0.02367 0.13907 0.20897 111 2S -0.07167 0.21077 0.03039 0.09485 0.18184 112 11 H 1S 0.03281 0.02280 -0.07549 0.11378 -0.22420 113 2S -0.07366 -0.12768 0.16990 0.10914 -0.17267 114 12 H 1S -0.00059 0.00358 0.00067 0.05736 -0.07879 115 2S -0.00258 0.00865 0.00256 -0.10479 -0.17589 116 13 H 1S -0.03745 -0.00874 0.07298 0.11827 -0.22633 117 2S 0.07365 0.13843 -0.16587 0.10566 -0.16557 118 14 H 1S -0.03715 -0.05846 -0.04693 -0.25208 0.01166 119 2S 0.07074 0.07727 0.20371 -0.19553 -0.00556 120 15 H 1S 0.03295 0.05441 0.05468 -0.25163 0.01481 121 2S -0.07650 -0.08039 -0.19462 -0.20012 -0.00784 122 16 H 1S -0.00149 -0.00067 0.00195 -0.09525 -0.00902 123 2S -0.00229 -0.00681 0.00461 -0.09493 0.18280 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.56827 1.64669 1.73640 1.73644 1.82583 1 1 B 1S 0.04448 -0.03315 0.00004 0.00001 -0.08444 2 2S 0.06264 0.34475 0.00024 -0.00024 -0.62707 3 2PX -0.00044 -0.00016 -0.00909 -0.38044 0.00007 4 2PY 0.00515 0.00011 -0.38061 0.00911 -0.00022 5 2PZ -0.00034 0.00038 0.00001 0.00013 -0.00051 6 3S -1.74211 1.78287 -0.00070 -0.00054 -0.29324 7 3PX 0.00667 -0.00015 0.52718 -1.93586 -0.00027 8 3PY -0.01154 -0.00067 -1.93461 -0.52832 -0.00029 9 3PZ -0.00106 0.00121 -0.00027 0.00049 -0.00044 10 4XX -0.15719 0.38436 0.22440 -0.26601 0.26836 11 4YY -0.15395 0.38456 -0.22472 0.26603 0.26831 12 4ZZ 0.48389 -0.81540 0.00031 0.00006 -0.60370 13 4XY -0.00171 0.00003 0.30717 0.25939 -0.00001 14 4XZ 0.00097 -0.00061 -0.00016 -0.00065 0.00041 15 4YZ 0.00134 -0.00014 -0.00098 -0.00026 -0.00023 16 2 O 1S -0.05425 0.00798 0.06560 0.05427 -0.02414 17 2S -0.70404 -0.09553 0.88989 0.48424 -0.73324 18 2PX 0.18770 0.10203 -0.05312 -0.16874 -0.03255 19 2PY 0.03611 -0.15454 -0.10634 -0.00286 -0.14107 20 2PZ 0.00005 0.00006 -0.00002 -0.00025 0.00017 21 3S 2.30148 -0.13951 -3.02661 -1.99862 1.67114 22 3PX -0.50037 -0.79883 0.10532 0.29147 -0.20006 23 3PY 0.21758 -0.27652 -0.21997 -0.57575 0.36378 24 3PZ 0.00208 -0.00095 -0.00058 0.00000 -0.00032 25 4XX -0.38116 -0.06495 0.27428 0.27909 -0.03342 26 4YY -0.16131 0.20465 0.51712 0.20640 -0.38906 27 4ZZ 0.01285 -0.23047 -0.14584 -0.10286 -0.00330 28 4XY -0.06867 -0.16070 -0.14460 -0.06133 0.09114 29 4XZ 0.00402 -0.00219 -0.00136 -0.00270 0.00102 30 4YZ -0.00472 0.00128 0.00024 0.00079 0.00012 31 3 C 1S 0.01680 0.01544 -0.03910 0.00710 0.02786 32 2S 0.23532 0.14123 -0.39433 0.01511 0.26345 33 2PX -0.10441 -0.06344 0.05923 0.12317 -0.11242 34 2PY -0.07995 -0.03640 -0.08980 -0.00591 0.07139 35 2PZ 0.00163 -0.00065 -0.00110 -0.00102 0.00034 36 3S -1.31218 -0.85424 1.51844 0.40318 -1.16979 37 3PX -0.28550 -0.31855 0.49281 -0.08947 -0.24870 38 3PY 0.29836 0.04552 0.17556 -0.19614 -0.14924 39 3PZ -0.00074 -0.00091 0.00140 -0.00208 0.00147 40 4XX -0.09742 -0.00347 0.05508 0.15014 0.01726 41 4YY -0.02654 -0.06931 -0.00133 -0.12563 -0.00601 42 4ZZ 0.13238 0.06691 -0.06375 -0.01016 -0.05635 43 4XY 0.14802 0.21399 0.17583 0.16253 -0.21711 44 4XZ -0.00540 0.00213 0.00114 0.00217 -0.00045 45 4YZ -0.00526 -0.00291 -0.00136 -0.00239 0.00219 46 4 O 1S -0.05505 0.00792 0.01419 -0.08397 -0.02408 47 2S -0.71275 -0.09632 -0.02589 -1.01307 -0.73309 48 2PX -0.12946 0.08262 0.01590 -0.14622 0.13871 49 2PY 0.14992 0.16575 -0.12907 0.06640 0.04197 50 2PZ -0.00013 0.00024 -0.00037 0.00015 -0.00037 51 3S 2.33472 -0.13681 -0.21649 3.62164 1.66978 52 3PX 0.07795 0.63922 0.23635 -0.29569 -0.21586 53 3PY -0.55995 -0.55387 0.36795 -0.44502 -0.35339 54 3PZ -0.00053 -0.00018 0.00092 -0.00055 0.00079 55 4XX -0.27017 0.01639 -0.01947 -0.39058 -0.23173 56 4YY -0.27537 0.12290 0.04401 -0.53791 -0.19055 57 4ZZ 0.00868 -0.23069 -0.01609 0.17791 -0.00326 58 4XY 0.15015 0.21518 -0.10165 -0.16494 -0.22354 59 4XZ -0.00021 0.00054 -0.00083 -0.00056 -0.00022 60 4YZ -0.00122 0.00060 0.00014 -0.00054 0.00000 61 5 C 1S 0.01777 0.01549 0.02568 0.03031 0.02780 62 2S 0.24741 0.14182 0.21007 0.33373 0.26278 63 2PX 0.12238 0.06323 -0.07296 -0.01323 -0.00547 64 2PY -0.05194 -0.03682 0.04687 -0.13824 -0.13283 65 2PZ -0.00045 0.00016 0.00020 0.00000 0.00002 66 3S -1.36173 -0.85644 -0.40928 -1.51680 -1.16660 67 3PX -0.10497 0.12059 0.38455 0.23768 0.25281 68 3PY -0.40813 -0.29885 -0.15125 -0.30392 -0.13987 69 3PZ 0.00083 -0.00068 -0.00042 -0.00022 -0.00064 70 4XX 0.06937 0.10774 -0.01558 -0.15806 -0.16312 71 4YY -0.19652 -0.18051 0.00986 0.09936 0.17468 72 4ZZ 0.13587 0.06690 0.02320 0.06021 -0.05668 73 4XY -0.04090 -0.13959 -0.13198 0.21024 0.09668 74 4XZ -0.00186 0.00041 0.00042 0.00046 0.00048 75 4YZ 0.00044 -0.00040 -0.00059 -0.00016 -0.00017 76 6 O 1S -0.05468 0.00793 -0.07981 0.02967 -0.02414 77 2S -0.71884 -0.09634 -0.86413 0.52837 -0.73328 78 2PX -0.06679 -0.18499 -0.03828 -0.09771 -0.10564 79 2PY -0.17718 -0.01110 -0.17767 0.01220 0.09891 80 2PZ -0.00067 0.00011 0.00052 0.00052 -0.00033 81 3S 2.33676 -0.13696 3.24423 -1.62160 1.67132 82 3PX 0.44372 0.16042 0.68020 0.11181 0.41456 83 3PY 0.32630 0.83031 -0.03937 -0.00172 -0.00948 84 3PZ 0.00182 -0.00088 -0.00038 -0.00135 0.00092 85 4XX -0.16497 0.25761 -0.51693 0.35377 -0.36866 86 4YY -0.38469 -0.11844 -0.29928 0.08875 -0.05398 87 4ZZ 0.01061 -0.23052 0.16213 -0.07487 -0.00319 88 4XY -0.07708 -0.05453 -0.03359 -0.07597 0.13239 89 4XZ -0.00320 0.00130 -0.00219 -0.00032 -0.00055 90 4YZ -0.00322 0.00201 -0.00144 0.00034 -0.00113 91 7 C 1S 0.01699 0.01545 0.01343 -0.03741 0.02785 92 2S 0.23720 0.14149 0.18436 -0.34901 0.26345 93 2PX -0.01820 0.00024 0.11159 -0.05962 0.11799 94 2PY 0.13243 0.07321 0.09302 0.04634 0.06154 95 2PZ 0.00167 -0.00072 0.00117 -0.00045 0.00047 96 3S -1.32553 -0.85551 -1.10984 1.11332 -1.16907 97 3PX 0.40613 0.19892 0.15552 -0.01923 -0.00511 98 3PY 0.09947 0.25329 0.10584 -0.53350 0.28977 99 3PZ -0.00030 -0.00094 0.00135 0.00229 0.00051 100 4XX -0.16126 -0.21351 0.21447 -0.01358 0.16274 101 4YY 0.03418 0.14054 -0.26255 0.04800 -0.15143 102 4ZZ 0.13590 0.06709 0.04067 -0.05027 -0.05642 103 4XY -0.11129 -0.07416 -0.01920 -0.07998 0.12027 104 4XZ -0.00137 -0.00343 0.00317 -0.00011 0.00208 105 4YZ 0.00643 -0.00070 0.00029 -0.00021 0.00013 106 8 H 1S 0.10366 0.01021 -0.20458 -0.07761 0.18801 107 2S 0.30151 0.09835 -0.03957 -0.16539 0.03155 108 9 H 1S 0.06490 0.11928 -0.12713 0.05690 0.10905 109 2S 0.13576 0.00261 -0.13234 -0.21003 0.17412 110 10 H 1S 0.06792 0.11771 -0.12974 0.05332 0.11059 111 2S 0.13101 0.00183 -0.12865 -0.21010 0.17639 112 11 H 1S 0.06957 0.11756 0.01845 -0.13901 0.11049 113 2S 0.13120 0.00226 0.24677 -0.00634 0.17591 114 12 H 1S 0.10368 0.01034 0.16962 -0.13834 0.18801 115 2S 0.30569 0.09854 0.16296 0.04847 0.03144 116 13 H 1S 0.06544 0.11956 0.01467 -0.13853 0.10902 117 2S 0.13638 0.00258 0.24789 -0.00937 0.17461 118 14 H 1S 0.07198 0.11867 0.11170 0.08350 0.10959 119 2S 0.13612 0.00295 -0.11628 0.21808 0.17517 120 15 H 1S 0.07130 0.11876 0.11210 0.08365 0.10953 121 2S 0.13846 0.00213 -0.11697 0.21797 0.17460 122 16 H 1S 0.10543 0.01036 0.03506 0.21594 0.18778 123 2S 0.30496 0.09841 -0.12328 0.11720 0.03150 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.95192 1.95194 2.00012 2.07450 2.07459 1 1 B 1S -0.00001 -0.00002 0.00018 0.00023 0.00025 2 2S 0.00054 -0.00021 0.00768 -0.00189 0.00036 3 2PX 0.45398 0.11083 0.00580 -0.10179 0.26092 4 2PY -0.11062 0.45360 0.00154 0.26102 0.10149 5 2PZ -0.00430 -0.00178 0.39188 -0.00073 0.00054 6 3S 0.00049 0.00002 0.00358 -0.00371 -0.00205 7 3PX 0.36805 -0.95583 -0.00111 -0.87336 0.41640 8 3PY 0.95580 0.36751 0.01109 0.41582 0.87213 9 3PZ -0.00361 -0.00176 0.31738 -0.00081 0.00056 10 4XX 0.27108 0.43115 0.00522 -0.00680 0.02928 11 4YY -0.27086 -0.43102 -0.00629 0.00615 -0.02985 12 4ZZ -0.00038 -0.00009 -0.00281 0.00257 0.00163 13 4XY 0.49769 -0.31289 0.00422 -0.03425 -0.00745 14 4XZ 0.00172 0.00156 0.00010 -0.00483 0.00022 15 4YZ -0.00198 0.00469 0.00000 0.00684 0.01203 16 2 O 1S -0.00375 0.00158 0.00004 -0.01544 -0.00416 17 2S -0.27310 0.14433 0.00131 0.24187 -0.63406 18 2PX -0.34879 -0.02890 -0.00570 -0.25646 0.17215 19 2PY -0.22056 -0.01471 -0.00113 0.06381 -0.12057 20 2PZ -0.00073 -0.00071 0.07439 -0.00120 -0.00121 21 3S 0.62874 -0.29032 -0.00278 -0.12746 1.42212 22 3PX 0.97710 0.83598 0.01598 0.43292 -0.01709 23 3PY 0.40159 0.42145 0.00112 -0.09512 0.48761 24 3PZ 0.00195 0.00395 -0.23221 0.00510 0.00735 25 4XX -0.15512 0.07008 -0.00109 -0.18212 0.05349 26 4YY -0.07256 0.17769 -0.00110 0.12770 -0.06936 27 4ZZ 0.08862 -0.12825 0.00312 0.12083 -0.20516 28 4XY 0.02636 -0.07705 0.00367 0.02376 -0.09729 29 4XZ 0.00357 0.00174 -0.25218 -0.00361 -0.00203 30 4YZ 0.00484 0.00479 -0.47352 0.00452 0.00849 31 3 C 1S -0.01171 -0.00838 -0.00029 -0.00076 0.01355 32 2S 0.09333 -0.05817 0.00032 0.21871 -0.09925 33 2PX 0.17612 0.11045 0.00333 0.18962 -0.15555 34 2PY 0.02189 -0.04260 0.00090 0.00516 -0.00719 35 2PZ 0.00060 0.00001 -0.04379 -0.00018 0.00054 36 3S 0.55798 0.68868 0.01403 0.06971 -0.27613 37 3PX 0.16037 0.09859 0.00237 -0.33063 0.14675 38 3PY -0.23980 -0.46481 0.00519 -0.16591 -0.32058 39 3PZ 0.00231 0.00037 -0.14684 -0.00624 -0.00669 40 4XX -0.12440 0.02949 -0.00450 -0.45330 0.36843 41 4YY 0.14995 0.34746 0.00407 0.27172 0.03041 42 4ZZ 0.00312 -0.36770 0.00121 0.23783 -0.42176 43 4XY -0.22070 -0.38774 -0.00596 -0.01835 -0.13207 44 4XZ -0.00054 -0.00241 0.13276 -0.00463 -0.00651 45 4YZ 0.00606 0.01366 -0.25775 -0.00268 0.00620 46 4 O 1S 0.00051 -0.00402 0.00007 0.00407 0.01548 47 2S 0.01112 -0.30837 -0.00067 -0.67116 0.10614 48 2PX -0.20637 0.30301 -0.00100 -0.02086 -0.07390 49 2PY 0.11147 -0.15730 0.00109 0.30893 0.11745 50 2PZ -0.00102 -0.00002 0.07433 0.00126 0.00195 51 3S -0.06248 0.68882 0.00030 1.29838 -0.59872 52 3PX 1.09745 -0.33318 0.01485 -0.29346 0.32305 53 3PY -0.76790 0.30273 -0.00989 -0.43548 -0.23834 54 3PZ 0.00267 -0.00047 -0.23213 -0.00209 -0.00599 55 4XX -0.04393 -0.11004 -0.00059 -0.13101 -0.00381 56 4YY -0.05687 -0.21101 -0.00283 0.14486 0.05985 57 4ZZ 0.06659 0.14102 0.00280 -0.23910 -0.00377 58 4XY -0.09408 -0.02176 -0.00348 -0.08197 -0.11749 59 4XZ -0.00422 -0.00260 0.53628 -0.00796 -0.00284 60 4YZ -0.00076 0.00077 0.01842 0.00547 0.00815 61 5 C 1S 0.01314 -0.00597 0.00017 0.01211 -0.00610 62 2S 0.00372 0.10977 0.00015 -0.19566 -0.14161 63 2PX 0.06961 -0.08359 0.00027 0.12286 0.04503 64 2PY -0.17231 0.06422 -0.00244 -0.19438 -0.07524 65 2PZ 0.00016 0.00010 -0.04385 0.00157 0.00109 66 3S -0.87691 0.13986 -0.01127 -0.27370 0.07799 67 3PX -0.36928 -0.06652 -0.00590 0.02334 -0.37010 68 3PY -0.40514 0.06523 -0.00624 0.35226 0.03461 69 3PZ 0.00001 0.00266 -0.14714 0.00924 0.01031 70 4XX 0.06206 -0.06162 -0.00085 -0.02362 -0.07325 71 4YY -0.40141 -0.10486 -0.00675 0.46220 0.03494 72 4ZZ 0.31692 0.18668 0.00750 -0.48664 0.00070 73 4XY -0.42936 0.03803 -0.00633 -0.27484 -0.27274 74 4XZ -0.00074 -0.00291 0.15685 -0.00998 -0.01188 75 4YZ -0.00255 -0.00013 0.24419 -0.00474 -0.00062 76 6 O 1S 0.00325 0.00244 0.00012 0.01134 -0.01124 77 2S 0.26146 0.16393 0.00487 0.42623 0.52613 78 2PX 0.00982 0.01347 0.00039 0.07196 0.25394 79 2PY -0.17793 -0.37331 -0.00465 -0.02075 0.20856 80 2PZ -0.00125 -0.00057 0.07435 0.00054 -0.00111 81 3S -0.56594 -0.39824 -0.01164 -1.16458 -0.82151 82 3PX 0.02420 0.14871 -0.00025 -0.22158 -0.47439 83 3PY -0.28610 1.37429 0.00848 0.36283 -0.16792 84 3PZ 0.00469 0.00058 -0.23211 -0.00431 -0.00017 85 4XX 0.23703 -0.00645 -0.00196 -0.04453 0.01062 86 4YY 0.09126 0.07966 0.00477 0.08657 -0.04968 87 4ZZ -0.15530 -0.01274 0.00007 0.11525 0.20710 88 4XY 0.01398 0.05488 0.00022 -0.01063 -0.19899 89 4XZ 0.00467 0.00059 -0.28388 -0.00448 -0.00273 90 4YZ -0.00574 0.00105 0.45517 0.00382 0.01285 91 7 C 1S -0.00142 0.01434 0.00002 -0.01134 -0.00743 92 2S -0.09713 -0.05160 -0.00307 -0.02520 0.23824 93 2PX -0.04530 0.10598 0.00125 -0.01648 -0.11376 94 2PY 0.01730 0.17883 0.00136 -0.03496 -0.21321 95 2PZ 0.00006 -0.00010 -0.04381 -0.00084 -0.00219 96 3S 0.31799 -0.82845 0.00052 0.20416 0.19900 97 3PX -0.24714 0.47507 0.00783 0.29098 0.19488 98 3PY 0.13662 -0.05672 -0.00444 -0.21515 0.30183 99 3PZ 0.00112 -0.00143 -0.14695 0.00286 -0.00949 100 4XX 0.36023 -0.49308 0.00208 -0.23646 -0.01733 101 4YY -0.04674 0.28253 -0.00105 -0.01393 -0.33920 102 4ZZ -0.31980 0.18105 -0.00110 0.24167 0.41663 103 4XY 0.04356 0.00576 0.00148 -0.02451 -0.42260 104 4XZ 0.01048 -0.00776 -0.28971 -0.00905 -0.01506 105 4YZ -0.00325 0.00520 0.01401 0.00150 0.00625 106 8 H 1S -0.08681 -0.22720 0.00181 -0.17082 -0.01976 107 2S -0.12193 -0.20773 -0.00019 -0.08496 -0.05700 108 9 H 1S -0.09552 0.03400 0.19500 -0.11574 0.22790 109 2S 0.05998 -0.07331 -0.02319 -0.05287 0.09022 110 10 H 1S -0.09049 0.03891 -0.20494 -0.11843 0.23103 111 2S 0.06198 -0.07065 0.02068 -0.05753 0.08540 112 11 H 1S 0.08065 0.06108 -0.20184 -0.14104 -0.22569 113 2S -0.09230 -0.01867 0.01965 -0.04669 -0.09287 114 12 H 1S -0.15336 0.18876 0.00409 0.10225 -0.13733 115 2S -0.11885 0.20944 0.00224 0.09189 -0.04473 116 13 H 1S 0.07529 0.06386 0.19825 -0.13526 -0.20648 117 2S -0.09365 -0.01469 -0.02416 -0.04964 -0.09090 118 14 H 1S 0.01406 -0.10014 0.19918 0.25090 -0.01701 119 2S 0.03225 0.08785 -0.02152 0.10282 0.00141 120 15 H 1S 0.01632 -0.09779 -0.20117 0.26528 -0.00601 121 2S 0.03153 0.08943 0.02226 0.10514 0.00632 122 16 H 1S 0.24044 0.03842 0.00471 0.06735 0.15752 123 2S 0.24097 -0.00176 0.00324 -0.00726 0.10206 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.08396 2.08841 2.08850 2.10730 2.16411 1 1 B 1S -0.05176 -0.00041 -0.00430 0.05496 0.00039 2 2S 0.26589 0.00912 -0.00445 1.18003 0.01559 3 2PX 0.00089 0.00104 -0.00520 -0.00045 0.00285 4 2PY 0.00195 0.00972 -0.00768 -0.00004 -0.00090 5 2PZ -0.00198 -0.00021 -0.00013 0.00064 -0.22676 6 3S 0.68905 0.01393 0.03696 0.34792 0.00144 7 3PX -0.00197 -0.01514 -0.00758 -0.00099 0.00418 8 3PY 0.00637 0.02643 -0.02245 -0.00150 -0.00368 9 3PZ -0.00175 -0.00014 -0.00007 -0.00075 -0.10973 10 4XX 0.05377 0.00351 0.00335 -0.07992 -0.00390 11 4YY 0.05376 -0.00113 0.00618 -0.07949 -0.00128 12 4ZZ -0.48410 -0.00687 -0.02832 -0.11109 -0.00266 13 4XY -0.00044 -0.00415 0.00229 -0.00021 -0.00386 14 4XZ -0.02564 0.21361 0.34992 0.00334 -0.00028 15 4YZ -0.00886 -0.35048 0.21336 0.00604 0.00048 16 2 O 1S -0.00065 -0.00005 -0.00016 0.02354 -0.00018 17 2S 0.21314 -0.00316 0.02391 0.17384 0.00245 18 2PX -0.25040 -0.00180 -0.02011 0.16666 0.00146 19 2PY -0.00117 -0.00049 0.00049 0.07275 0.00224 20 2PZ -0.00322 0.05084 0.04775 0.00246 -0.11269 21 3S -0.39574 0.01117 -0.04556 -0.73242 -0.00108 22 3PX 0.11968 0.00867 0.00715 -0.39108 -0.00961 23 3PY -0.18326 0.00303 -0.01454 -0.50084 -0.00470 24 3PZ 0.00345 -0.23017 -0.03011 -0.00515 0.34848 25 4XX -0.08703 -0.00067 -0.00924 0.20476 0.00159 26 4YY -0.00513 0.00177 0.00455 -0.17531 -0.00359 27 4ZZ 0.19364 -0.00094 0.01404 0.08419 0.00257 28 4XY 0.15266 -0.00091 0.00524 0.16557 0.00584 29 4XZ -0.02284 0.21098 0.39250 0.01353 -0.26855 30 4YZ -0.01110 -0.22444 0.24480 0.00286 0.32850 31 3 C 1S -0.00155 0.00022 -0.00015 -0.00452 0.00004 32 2S 0.15920 0.00184 0.01621 -0.22800 -0.00205 33 2PX 0.12442 0.00137 0.01180 -0.09124 -0.00203 34 2PY 0.04601 0.00025 0.00220 0.02366 0.00061 35 2PZ -0.00497 0.01716 0.09283 0.00349 -0.06282 36 3S 0.01603 -0.00018 -0.00289 0.24988 -0.00308 37 3PX -0.23271 -0.00374 -0.02238 0.18276 -0.00152 38 3PY 0.14268 -0.00633 -0.00113 0.56048 0.00883 39 3PZ -0.02266 0.27293 0.39677 0.01859 -0.39999 40 4XX -0.40334 -0.00197 -0.03437 0.24552 -0.00234 41 4YY -0.00561 -0.00380 -0.00463 -0.50151 0.00828 42 4ZZ 0.44807 0.00657 0.04183 0.24409 -0.00559 43 4XY 0.02105 -0.00549 0.00508 0.14544 0.00588 44 4XZ 0.00074 0.25897 -0.07687 -0.00338 -0.17361 45 4YZ -0.03917 0.22462 0.56912 0.01001 -0.44029 46 4 O 1S -0.00044 0.00055 -0.00061 0.02352 0.00053 47 2S 0.21281 -0.00865 0.00578 0.17230 0.00519 48 2PX 0.12544 0.00193 0.01045 -0.14626 -0.00282 49 2PY -0.21409 0.00390 -0.01508 0.10830 0.00117 50 2PZ -0.00063 -0.06696 0.02017 0.00152 -0.11274 51 3S -0.39999 0.00574 0.00124 -0.72856 -0.01891 52 3PX 0.10175 -0.00135 -0.00986 0.62795 0.00932 53 3PY 0.19169 -0.00426 0.01678 -0.08843 0.00401 54 3PZ 0.01094 0.14157 -0.18428 -0.00558 0.34857 55 4XX 0.08835 -0.00207 0.00465 0.04374 0.00167 56 4YY -0.17977 0.00189 -0.01140 -0.01462 -0.00064 57 4ZZ 0.19309 -0.00170 0.00934 0.08405 0.00222 58 4XY -0.03671 -0.00425 0.00324 -0.27284 -0.00528 59 4XZ -0.02540 0.30920 0.28064 0.00043 -0.15030 60 4YZ -0.00494 -0.33646 0.14690 0.00721 -0.39700 61 5 C 1S -0.00160 -0.00008 0.00020 -0.00447 -0.00014 62 2S 0.15711 -0.00492 0.01496 -0.22796 -0.00314 63 2PX -0.10134 0.00137 -0.00691 0.02521 -0.00083 64 2PY 0.08341 -0.00282 0.00726 -0.09109 -0.00043 65 2PZ 0.00357 -0.08912 -0.03148 0.00070 -0.06286 66 3S 0.01658 0.00437 -0.00601 0.24883 0.00823 67 3PX -0.01101 -0.00862 0.01534 -0.57571 -0.01236 68 3PY -0.27137 0.00641 -0.01431 -0.12172 -0.00179 69 3PZ 0.00526 -0.48080 0.03825 0.00751 -0.40005 70 4XX -0.09109 -0.00399 -0.00200 -0.20523 -0.00895 71 4YY -0.31795 0.00557 -0.01624 -0.04955 0.00097 72 4ZZ 0.44756 -0.00268 0.02128 0.24287 0.00791 73 4XY 0.18416 -0.00911 0.02081 -0.44604 -0.00854 74 4XZ -0.00576 0.55664 -0.05367 -0.00975 0.46812 75 4YZ -0.02295 0.24910 0.27223 0.00077 0.07038 76 6 O 1S -0.00050 0.00006 -0.00058 0.02356 0.00018 77 2S 0.21942 0.02515 0.00098 0.17208 -0.00273 78 2PX 0.12546 0.00795 0.00622 -0.02105 -0.00025 79 2PY 0.21766 0.00534 0.01709 -0.18103 -0.00050 80 2PZ 0.00430 0.01591 -0.06788 0.00067 -0.11273 81 3S -0.41209 -0.05243 0.00837 -0.72939 0.00201 82 3PX -0.22245 -0.01556 -0.00319 -0.23693 -0.00336 83 3PY -0.00800 0.01550 -0.01882 0.58896 0.00317 84 3PZ -0.01538 0.08921 0.21424 -0.00285 0.34826 85 4XX -0.14027 -0.00131 -0.00697 -0.20465 -0.00760 86 4YY 0.04872 0.00034 -0.00073 0.23399 0.00456 87 4ZZ 0.19538 0.00975 0.00857 0.08375 0.00217 88 4XY -0.11769 -0.00471 -0.00794 0.10767 -0.00016 89 4XZ -0.01667 0.16389 0.25171 -0.00038 0.41853 90 4YZ -0.01765 -0.36576 0.29179 0.00205 0.06872 91 7 C 1S -0.00167 -0.00033 -0.00010 -0.00452 0.00002 92 2S 0.15951 0.00609 0.01096 -0.22867 -0.00190 93 2PX -0.02285 -0.00276 -0.00152 0.06641 0.00104 94 2PY -0.13171 -0.00568 -0.00735 0.06769 0.00017 95 2PZ 0.00346 0.07190 -0.06124 -0.00026 -0.06300 96 3S 0.01875 0.00360 -0.00019 0.24973 0.00175 97 3PX 0.24323 0.01247 0.00583 0.39356 0.00577 98 3PY 0.12882 0.00745 0.00969 -0.43948 -0.00615 99 3PZ 0.02871 0.20744 -0.43434 0.00283 -0.40037 100 4XX -0.12466 -0.01660 0.01055 -0.42328 0.00021 101 4YY -0.28917 -0.00840 -0.01647 0.16861 0.00685 102 4ZZ 0.45300 0.02650 0.00804 0.24263 -0.00687 103 4XY -0.20965 -0.01194 -0.02124 0.30174 -0.00190 104 4XZ 0.01260 0.42816 -0.32204 -0.00958 -0.29574 105 4YZ -0.02273 -0.02055 0.40017 0.00723 0.37040 106 8 H 1S 0.05102 0.00013 -0.00210 0.31924 0.00015 107 2S 0.00463 -0.00169 -0.00193 0.13182 0.00208 108 9 H 1S -0.17445 -0.08953 -0.39283 -0.11082 0.24106 109 2S -0.02638 -0.08239 -0.02644 -0.12726 0.06908 110 10 H 1S -0.21774 0.08899 0.36719 -0.08453 -0.24261 111 2S -0.03130 0.07936 0.02401 -0.12644 -0.06999 112 11 H 1S -0.18327 0.27634 -0.27582 -0.09884 -0.24264 113 2S -0.02399 -0.02214 -0.07964 -0.12688 -0.07035 114 12 H 1S 0.05208 -0.00108 -0.00380 0.31959 0.00243 115 2S 0.00544 0.00079 -0.00220 0.13192 0.00117 116 13 H 1S -0.21281 -0.29331 0.25847 -0.09559 0.24247 117 2S -0.03551 0.01511 0.08545 -0.12629 0.06845 118 14 H 1S -0.20938 0.37566 0.10361 -0.10073 0.23812 119 2S -0.02561 0.06365 -0.05761 -0.12825 0.06695 120 15 H 1S -0.18172 -0.37293 -0.12122 -0.09355 -0.24579 121 2S -0.03151 -0.06117 0.05721 -0.12485 -0.07200 122 16 H 1S 0.05315 0.00488 -0.00351 0.31920 0.00885 123 2S 0.00563 0.00155 -0.00378 0.13143 0.00178 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.24234 2.24246 2.25287 2.25305 2.35584 1 1 B 1S -0.00012 0.00010 0.00000 0.00001 -0.04008 2 2S 0.00492 -0.00519 0.00073 -0.00060 0.55766 3 2PX 0.01667 -0.00291 -0.11922 0.13428 0.00027 4 2PY 0.01664 0.00203 0.13525 0.11839 -0.00011 5 2PZ -0.00004 0.00008 -0.00255 0.00039 0.00109 6 3S 0.00420 -0.00115 0.00028 -0.00048 0.37508 7 3PX 0.03070 0.00223 -0.05214 0.21644 0.00001 8 3PY 0.00836 0.00528 0.21829 0.05153 -0.00029 9 3PZ 0.00006 -0.00002 -0.00174 0.00035 0.00068 10 4XX -0.04594 0.00020 0.13910 -0.32785 -0.07271 11 4YY 0.04639 0.00215 -0.13918 0.32785 -0.07290 12 4ZZ -0.00246 0.00181 -0.00026 0.00027 -0.35937 13 4XY 0.02025 0.01967 0.38203 0.15918 -0.00025 14 4XZ 0.33800 -0.31111 0.01203 -0.03668 -0.00040 15 4YZ 0.30800 0.33981 -0.01017 -0.04581 -0.00001 16 2 O 1S -0.00227 0.00082 0.02758 -0.01635 0.00848 17 2S -0.03762 -0.00601 -0.07546 -0.28454 0.08082 18 2PX -0.01083 -0.00470 -0.08878 -0.07520 -0.07379 19 2PY -0.01526 -0.00518 -0.06262 -0.11624 0.02558 20 2PZ -0.08552 0.02659 -0.00204 0.01091 0.00027 21 3S 0.10607 -0.00533 -0.37424 0.78868 -0.31582 22 3PX -0.03240 0.01874 0.67756 -0.22173 0.07169 23 3PY 0.03851 0.00015 -0.11905 0.30414 -0.21818 24 3PZ 0.40542 0.01620 0.00348 -0.05394 -0.00077 25 4XX -0.01565 -0.00304 -0.00477 -0.11400 0.06085 26 4YY -0.00107 0.00128 0.00449 0.00349 -0.21391 27 4ZZ -0.00510 0.00054 0.03804 -0.05025 0.20434 28 4XY 0.00200 -0.00392 0.00060 0.00325 0.23660 29 4XZ -0.22384 -0.02903 -0.00059 0.03530 0.00000 30 4YZ 0.49706 -0.10714 0.01031 -0.06533 -0.00331 31 3 C 1S 0.00153 -0.00027 -0.01165 0.01135 -0.00034 32 2S 0.01618 0.00307 -0.01153 0.12051 0.04693 33 2PX -0.00565 0.00506 0.14151 -0.04148 0.04972 34 2PY -0.00560 -0.00036 0.02399 -0.04302 -0.02654 35 2PZ -0.00854 0.08238 -0.00301 -0.00024 -0.00012 36 3S -0.07211 0.01235 0.63092 -0.53111 0.08570 37 3PX -0.03368 0.00695 0.33438 -0.23719 -0.02661 38 3PY -0.06851 -0.00768 0.18503 -0.51679 -0.10847 39 3PZ -0.26871 0.15883 -0.00671 0.02874 -0.00123 40 4XX -0.01512 0.00871 0.28590 -0.09921 0.02857 41 4YY 0.07900 -0.01327 -0.41069 0.56339 0.25838 42 4ZZ -0.06363 0.00371 0.11429 -0.46378 -0.29631 43 4XY 0.05644 -0.00160 -0.24663 0.39115 0.49099 44 4XZ -0.39951 -0.33302 0.00685 0.06723 0.00218 45 4YZ -0.09257 0.47582 -0.02695 0.01927 0.00961 46 4 O 1S -0.00196 -0.00145 -0.02805 -0.01550 0.00851 47 2S 0.03012 -0.00419 -0.21036 0.20682 0.08107 48 2PX -0.02109 -0.00029 0.07158 -0.15377 0.01482 49 2PY 0.00469 0.00197 0.01649 0.04275 -0.07666 50 2PZ 0.02009 -0.08784 0.00238 -0.00096 0.00005 51 3S -0.01608 0.03388 0.87456 -0.07259 -0.31680 52 3PX 0.03873 0.00374 -0.01434 0.27864 0.15313 53 3PY -0.04888 -0.03222 -0.62353 -0.38334 0.17185 54 3PZ -0.21751 0.34563 -0.01038 0.02193 -0.00001 55 4XX 0.00180 -0.00049 -0.02180 0.00947 0.03220 56 4YY 0.00628 -0.00106 -0.07472 0.04621 -0.18585 57 4ZZ 0.00006 -0.00398 -0.06256 -0.00774 0.20492 58 4XY -0.00480 0.00321 0.04739 -0.03242 -0.25562 59 4XZ 0.06788 -0.33118 0.00957 0.00074 0.00060 60 4YZ 0.19760 -0.40077 0.01191 -0.02186 -0.00098 61 5 C 1S 0.00050 0.00071 0.01572 0.00435 -0.00035 62 2S -0.00697 0.00339 0.11076 -0.05052 0.04709 63 2PX 0.00633 0.00465 0.09642 0.04972 -0.00200 64 2PY -0.01134 -0.00423 -0.06783 -0.08791 0.05661 65 2PZ -0.06652 -0.04840 0.00108 0.00932 0.00013 66 3S -0.03373 -0.03615 -0.77861 -0.27650 0.08617 67 3PX -0.00259 0.02588 0.65734 -0.00183 0.10730 68 3PY -0.02721 -0.00606 -0.05227 -0.19574 0.03169 69 3PZ -0.00196 -0.31290 0.00900 0.00479 0.00005 70 4XX 0.00015 0.02902 0.81427 0.01611 0.57002 71 4YY -0.02027 -0.01461 -0.34676 -0.14074 -0.28229 72 4ZZ 0.02126 -0.01384 -0.46185 0.13345 -0.29713 73 4XY 0.01681 0.01225 0.23203 0.12575 -0.13034 74 4XZ 0.06901 0.36838 -0.00913 -0.01441 0.00032 75 4YZ 0.60240 0.00070 0.00225 -0.08158 -0.00122 76 6 O 1S 0.00455 0.00050 0.00050 0.03182 0.00848 77 2S 0.01071 0.00846 0.28629 0.07722 0.08057 78 2PX 0.00249 0.00249 0.05994 0.02309 0.05895 79 2PY 0.00505 -0.00467 -0.16185 0.03118 0.05115 80 2PZ 0.06542 0.06134 -0.00282 -0.00956 0.00036 81 3S -0.10177 -0.02278 -0.50194 -0.71463 -0.31524 82 3PX -0.07802 -0.01184 -0.10573 -0.56636 -0.22471 83 3PY -0.06312 -0.00743 0.22893 -0.47331 0.04700 84 3PZ -0.18796 -0.36213 0.01500 0.03051 -0.00174 85 4XX 0.00309 0.00455 0.02385 0.01565 -0.32283 86 4YY 0.00472 0.00217 0.07301 0.03916 0.16959 87 4ZZ 0.00798 -0.00090 0.02481 0.05770 0.20437 88 4XY 0.00473 0.00242 0.05526 0.02572 0.01894 89 4XZ -0.33732 -0.43455 0.02022 0.05312 -0.00398 90 4YZ 0.09456 0.00796 0.00134 -0.01390 -0.00149 91 7 C 1S -0.00210 -0.00042 -0.00408 -0.01568 -0.00033 92 2S -0.00889 -0.00518 -0.09969 -0.07001 0.04689 93 2PX -0.00535 0.00087 0.03947 -0.03475 -0.04786 94 2PY -0.01961 -0.00161 0.01724 -0.14429 -0.02978 95 2PZ 0.07506 -0.03384 0.00085 -0.00869 -0.00041 96 3S 0.10933 0.02115 0.14849 0.80722 0.08562 97 3PX 0.01798 0.01225 0.29095 0.15829 -0.08063 98 3PY -0.07346 -0.01929 -0.21422 -0.56001 0.07725 99 3PZ 0.27047 0.15469 -0.00456 -0.03343 -0.00098 100 4XX -0.02000 0.00252 -0.06533 -0.09574 -0.16734 101 4YY -0.03204 -0.01836 -0.27771 -0.24230 0.45454 102 4ZZ 0.05048 0.01580 0.34793 0.32882 -0.29651 103 4XY 0.09415 0.02140 0.22448 0.66788 -0.36052 104 4XZ 0.43695 -0.39374 0.00804 -0.05847 0.00216 105 4YZ -0.15148 -0.36908 0.02351 0.03627 -0.00865 106 8 H 1S -0.06857 0.00149 0.28678 -0.50391 -0.33850 107 2S -0.00315 -0.00417 -0.05346 -0.01427 0.05921 108 9 H 1S 0.03342 -0.34265 -0.10511 0.30120 0.16848 109 2S 0.11932 0.08539 -0.05002 0.05192 -0.07676 110 10 H 1S 0.04549 0.34508 -0.13273 0.28968 0.17211 111 2S -0.10065 -0.08477 -0.04520 0.08250 -0.07879 112 11 H 1S 0.25983 -0.18948 -0.19361 -0.28504 0.16990 113 2S -0.02892 0.13631 -0.03987 -0.07363 -0.07780 114 12 H 1S 0.06651 0.01985 0.29674 0.49772 -0.33862 115 2S -0.00560 0.00188 0.03942 -0.03867 0.05931 116 13 H 1S -0.32485 0.16568 -0.20351 -0.21409 0.17091 117 2S 0.00766 -0.14095 -0.03015 -0.07520 -0.07783 118 14 H 1S 0.29066 0.17654 0.31342 -0.08790 0.17014 119 2S -0.12788 0.05698 0.08056 0.02356 -0.07772 120 15 H 1S -0.30603 -0.15516 0.32061 -0.00324 0.17108 121 2S 0.12854 -0.05011 0.08428 -0.00901 -0.07798 122 16 H 1S 0.00211 -0.02121 -0.58311 0.00580 -0.33891 123 2S 0.00731 0.00112 0.01427 0.05314 0.05924 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.41569 2.51703 2.51712 2.55749 2.55760 1 1 B 1S 0.00002 -0.00004 0.00003 0.00000 0.00006 2 2S -0.00538 0.00078 -0.00014 0.00030 -0.00331 3 2PX 0.00383 -0.61942 0.63680 -0.00331 0.00078 4 2PY -0.00055 0.63662 0.61985 -0.00313 0.00179 5 2PZ -0.19691 -0.00042 0.00030 0.00002 0.00012 6 3S -0.00465 0.00032 0.00002 0.00071 -0.00251 7 3PX 0.00248 -0.15081 0.52146 -0.00316 0.00198 8 3PY -0.00067 0.52162 0.15094 0.00056 0.00133 9 3PZ 0.11083 0.00027 -0.00018 0.00001 -0.00004 10 4XX 0.00025 -0.13544 -0.37968 0.00397 -0.00042 11 4YY -0.00167 0.13518 0.37993 -0.00362 -0.00080 12 4ZZ 0.00218 -0.00033 0.00013 -0.00030 0.00187 13 4XY -0.00063 0.43866 -0.15660 -0.00136 -0.00001 14 4XZ 0.00004 -0.00163 -0.00370 -0.32015 0.65412 15 4YZ 0.00021 0.00076 0.00426 0.65403 0.32035 16 2 O 1S -0.00020 0.03240 -0.04467 0.00019 -0.00010 17 2S -0.00273 0.01311 -0.82392 0.00510 -0.00193 18 2PX 0.00013 -0.08300 -0.02492 0.00028 0.00006 19 2PY 0.00011 -0.08898 -0.10506 0.00132 0.00018 20 2PZ 0.01059 0.00001 0.00033 0.01681 -0.01031 21 3S 0.00872 -0.51178 2.38802 -0.01335 0.00576 22 3PX 0.00111 0.71233 -0.49517 0.00425 0.00165 23 3PY 0.00379 -0.11268 0.84630 -0.00549 0.00177 24 3PZ -0.08540 -0.00027 -0.00065 0.00375 0.21907 25 4XX 0.00020 -0.17940 0.14576 -0.00020 0.00023 26 4YY 0.00082 0.03745 0.33436 -0.00275 0.00096 27 4ZZ -0.00200 0.23398 -0.71055 0.00413 -0.00169 28 4XY 0.00094 0.15149 -0.01349 0.00150 0.00112 29 4XZ 0.41489 0.00118 0.00319 0.58957 0.23379 30 4YZ 0.09287 -0.00061 0.00038 0.13077 0.49440 31 3 C 1S 0.00006 -0.01550 0.03880 -0.00025 0.00002 32 2S -0.00030 0.03702 -0.13598 -0.00057 -0.00123 33 2PX -0.00088 0.23355 -0.36275 0.00193 -0.00051 34 2PY 0.00064 -0.01676 0.02581 -0.00010 0.00057 35 2PZ -0.02345 0.00004 0.00094 0.01077 -0.02123 36 3S -0.00188 0.71558 -1.02332 0.00884 0.00125 37 3PX 0.00058 0.31723 -0.39335 0.00310 0.00092 38 3PY 0.00162 -0.00908 -0.04509 0.00405 0.00353 39 3PZ -0.00767 -0.00084 0.00185 0.01583 -0.09876 40 4XX -0.00070 0.33984 -0.38868 0.00214 -0.00014 41 4YY 0.00485 -0.14970 0.08471 0.00227 0.00046 42 4ZZ -0.00406 -0.17401 0.40167 -0.00456 0.00023 43 4XY -0.00266 0.06755 -0.27332 0.00106 -0.00259 44 4XZ 0.47743 0.00152 0.00033 0.44308 0.11480 45 4YZ -0.31455 -0.00025 -0.00192 -0.21505 -0.20162 46 4 O 1S -0.00004 -0.05484 -0.00573 0.00027 -0.00016 47 2S 0.00151 -0.71977 0.40058 -0.00152 -0.00082 48 2PX -0.00043 0.03043 -0.15439 0.00145 -0.00011 49 2PY 0.00058 0.04039 0.00823 -0.00078 0.00031 50 2PZ 0.01056 0.00001 -0.00012 -0.01733 -0.00941 51 3S -0.00252 2.32253 -0.75085 -0.00115 0.00366 52 3PX 0.00121 -0.29027 0.46683 -0.00332 -0.00007 53 3PY -0.00067 -1.07387 -0.15698 0.00526 -0.00265 54 3PZ -0.08537 -0.00011 0.00163 0.18772 -0.11278 55 4XX -0.00036 0.19151 -0.22246 0.00102 -0.00018 56 4YY -0.00116 0.29496 0.10537 -0.00076 0.00069 57 4ZZ 0.00117 -0.73194 0.15256 0.00056 -0.00143 58 4XY -0.00009 0.07077 -0.07915 0.00085 0.00008 59 4XZ -0.28778 -0.00174 -0.00337 -0.26785 0.62619 60 4YZ 0.31255 0.00114 -0.00159 -0.26128 -0.36316 61 5 C 1S -0.00002 0.04133 -0.00598 -0.00010 0.00007 62 2S 0.00057 -0.13611 0.03560 0.00050 0.00014 63 2PX -0.00022 0.18893 0.00917 -0.00071 0.00026 64 2PY 0.00031 -0.38824 -0.01898 0.00139 -0.00069 65 2PZ -0.02347 -0.00025 -0.00020 -0.02377 0.00128 66 3S -0.00089 -1.24332 -0.10771 0.00508 -0.00331 67 3PX 0.00069 0.27953 0.01252 -0.00095 0.00090 68 3PY 0.00034 -0.41482 -0.08287 0.00221 -0.00088 69 3PZ -0.00770 -0.00048 -0.00080 -0.09344 0.03573 70 4XX 0.00089 -0.21854 0.09910 -0.00044 -0.00035 71 4YY -0.00060 -0.13967 -0.11175 0.00123 0.00036 72 4ZZ -0.00044 0.43469 -0.05008 -0.00086 -0.00001 73 4XY -0.00090 0.46230 0.05469 -0.00152 0.00102 74 4XZ 0.03337 0.00042 0.00105 0.11913 -0.02770 75 4YZ 0.57059 0.00124 0.00026 -0.07193 -0.52587 76 6 O 1S -0.00022 0.02246 0.05037 -0.00049 -0.00010 77 2S -0.00253 0.70702 0.42320 -0.00352 0.00066 78 2PX -0.00048 0.08586 0.00841 -0.00081 -0.00011 79 2PY -0.00049 -0.12246 0.06367 -0.00057 -0.00062 80 2PZ 0.01061 0.00000 -0.00029 0.00055 0.01970 81 3S 0.00878 -1.81194 -1.63679 0.01459 0.00036 82 3PX 0.00289 -0.62223 -0.88283 0.00971 0.00020 83 3PY -0.00231 0.27572 -0.48797 0.00742 0.00005 84 3PZ -0.08563 -0.00048 -0.00055 -0.19151 -0.10629 85 4XX -0.00108 -0.19267 -0.26114 0.00240 -0.00120 86 4YY 0.00138 -0.15218 -0.10178 0.00012 0.00025 87 4ZZ -0.00159 0.49834 0.55771 -0.00477 0.00031 88 4XY -0.00147 0.16802 -0.11560 0.00147 -0.00053 89 4XZ -0.12734 -0.00046 -0.00113 -0.17870 -0.31284 90 4YZ -0.40568 0.00096 0.00613 0.67755 -0.27378 91 7 C 1S 0.00008 -0.02584 -0.03281 0.00038 0.00000 92 2S -0.00060 0.09921 0.10009 0.00021 -0.00024 93 2PX 0.00083 -0.11072 -0.21551 0.00166 -0.00017 94 2PY 0.00039 -0.16385 -0.31844 0.00329 -0.00007 95 2PZ -0.02343 -0.00067 -0.00024 0.01300 0.01997 96 3S -0.00199 0.52816 1.13091 -0.01475 0.00020 97 3PX 0.00113 -0.05312 -0.22288 -0.00096 0.00036 98 3PY -0.00099 -0.17927 -0.41540 0.00773 -0.00017 99 3PZ -0.00754 -0.00054 -0.00110 0.07763 0.06312 100 4XX 0.00469 -0.10957 -0.15305 -0.00165 0.00107 101 4YY -0.00022 0.27787 0.46952 -0.00258 0.00131 102 4ZZ -0.00400 -0.26095 -0.35135 0.00435 -0.00214 103 4XY -0.00129 -0.01937 0.23267 -0.00277 -0.00102 104 4XZ -0.51120 0.00007 0.00389 0.40510 -0.23688 105 4YZ -0.25644 -0.00177 0.00019 0.13708 -0.23982 106 8 H 1S 0.00066 -0.02603 0.17578 -0.00092 0.00293 107 2S 0.00086 -0.03828 0.02151 0.00155 0.00000 108 9 H 1S 0.25661 0.03036 -0.07290 0.17128 0.12736 109 2S -0.12024 -0.09508 0.16254 -0.07361 -0.02178 110 10 H 1S -0.25752 0.02934 -0.07100 -0.17157 -0.13098 111 2S 0.12185 -0.09636 0.16305 0.06924 0.02224 112 11 H 1S -0.25719 0.04625 0.06281 0.19903 -0.08303 113 2S 0.12145 -0.09261 -0.16557 -0.05290 0.05004 114 12 H 1S 0.00042 -0.13949 -0.11038 -0.00139 -0.00122 115 2S 0.00094 0.00064 -0.04389 -0.00011 0.00104 116 13 H 1S 0.25696 0.04873 0.06072 -0.19643 0.08444 117 2S -0.12075 -0.09380 -0.16286 0.05679 -0.05154 118 14 H 1S 0.25757 -0.07641 0.01057 0.02628 -0.21320 119 2S -0.12085 0.18844 0.00148 0.01624 0.07346 120 15 H 1S -0.25644 -0.07801 0.00960 -0.02617 0.21318 121 2S 0.12115 0.18899 0.00122 -0.01702 -0.07240 122 16 H 1S -0.00052 0.16510 -0.06537 0.00002 0.00031 123 2S -0.00010 0.03780 0.02247 -0.00041 -0.00001 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.73617 2.83442 2.83454 2.96457 3.11410 1 1 B 1S 0.11208 -0.00001 0.00008 0.06434 0.00002 2 2S -0.37872 -0.00036 0.00109 3.21858 -0.00112 3 2PX 0.00060 -0.67847 -1.19547 0.00067 -0.58765 4 2PY -0.00028 1.19519 -0.67842 0.00055 0.29230 5 2PZ 0.00004 -0.00029 -0.00048 -0.00011 -0.00025 6 3S 0.03890 0.00005 0.00081 1.67355 -0.00021 7 3PX 0.00045 -0.59966 -0.79020 0.00050 -0.36168 8 3PY -0.00015 0.79000 -0.59961 0.00023 0.01335 9 3PZ -0.00023 -0.00017 -0.00005 -0.00024 -0.00006 10 4XX 0.29860 -0.07452 -0.43521 0.22701 -1.04642 11 4YY 0.29783 0.07471 0.43581 0.22679 1.04675 12 4ZZ 0.45126 0.00008 -0.00022 -0.93198 0.00036 13 4XY 0.00010 -0.50266 0.08631 -0.00055 -0.20754 14 4XZ -0.00021 0.00026 -0.00017 0.00093 -0.00018 15 4YZ -0.00045 -0.00056 0.00053 0.00013 0.00003 16 2 O 1S -0.06468 -0.03906 0.00422 0.05285 0.04671 17 2S -0.34411 -0.40614 0.29034 0.54672 0.10992 18 2PX 0.03743 0.00113 0.08796 0.01964 -0.01190 19 2PY 0.03400 0.06783 0.01723 -0.03017 -0.06809 20 2PZ -0.00003 0.00006 -0.00022 -0.00021 -0.00002 21 3S 1.48593 1.54082 -0.83636 -2.02662 -0.86315 22 3PX -0.99878 0.07656 -1.27160 -0.74383 0.06646 23 3PY -0.07314 0.28478 -0.71906 -0.99157 0.17891 24 3PZ -0.00002 -0.00014 0.00071 0.00055 0.00000 25 4XX 0.52080 0.40953 0.23730 0.06948 -0.64718 26 4YY -0.44440 -0.14002 -0.41551 -0.35085 0.69019 27 4ZZ -0.47447 -0.38359 0.16783 0.49614 0.23623 28 4XY -0.15038 0.42049 -0.74611 -0.64780 -0.34371 29 4XZ -0.00034 -0.00008 0.00019 0.00024 0.00000 30 4YZ -0.00028 -0.00014 0.00033 0.00045 0.00011 31 3 C 1S 0.03388 0.03340 0.02603 -0.01264 -0.02668 32 2S -0.21787 -0.17549 -0.07050 -0.13753 0.14028 33 2PX -0.47132 -0.24321 -0.22346 0.00255 0.25043 34 2PY 0.02879 0.02124 0.00690 -0.04217 -0.07176 35 2PZ 0.00003 -0.00012 -0.00012 -0.00055 -0.00004 36 3S -1.03998 -0.42810 -0.83697 0.29583 0.33446 37 3PX -0.49971 -0.26044 -0.50693 -0.01248 0.13585 38 3PY 0.14907 0.03647 -0.04286 0.25045 -0.12033 39 3PZ 0.00012 0.00102 -0.00227 -0.00046 0.00000 40 4XX -0.52497 -0.24009 -0.27535 -0.00752 0.25379 41 4YY 0.28093 0.17410 0.17936 0.02614 -0.14468 42 4ZZ 0.27218 0.18695 0.15067 -0.01516 -0.16606 43 4XY 0.11984 0.18337 -0.16220 -0.05243 -0.27617 44 4XZ -0.00018 -0.00017 0.00104 0.00082 -0.00001 45 4YZ -0.00018 0.00066 -0.00173 -0.00274 -0.00036 46 4 O 1S -0.06466 0.01587 -0.03593 0.05286 -0.03250 47 2S -0.34407 -0.04850 -0.49677 0.54675 0.12554 48 2PX -0.04813 0.08074 -0.02191 0.01635 -0.21433 49 2PY 0.01550 -0.04208 -0.06225 0.03218 -0.03809 50 2PZ -0.00006 -0.00007 -0.00005 0.00010 -0.00009 51 3S 1.48543 -0.04597 1.75233 -2.02711 0.47710 52 3PX 0.56395 -0.94705 -0.87518 1.23223 -0.65570 53 3PY -0.82866 0.67968 0.30414 -0.14908 0.55626 54 3PZ -0.00012 0.00023 -0.00009 -0.00008 0.00007 55 4XX -0.31613 0.54607 0.67647 -0.73270 0.50326 56 4YY 0.39244 -0.52642 -0.35406 0.45118 -0.46995 57 4ZZ -0.47435 0.04633 -0.41602 0.49628 -0.13761 58 4XY -0.40752 0.20229 -0.44305 0.11299 -0.21744 59 4XZ -0.00034 0.00042 0.00010 -0.00005 0.00021 60 4YZ 0.00059 -0.00023 -0.00016 -0.00011 -0.00020 61 5 C 1S 0.03392 -0.03922 0.01595 -0.01259 -0.01035 62 2S -0.21808 0.14852 -0.11697 -0.13761 0.04510 63 2PX 0.21108 -0.14317 0.03669 0.03538 -0.05929 64 2PY -0.42255 0.28082 -0.09335 0.02296 0.10892 65 2PZ -0.00017 0.00012 -0.00005 0.00001 0.00006 66 3S -1.04049 0.93852 0.04720 0.29430 0.46017 67 3PX 0.12120 -0.30124 -0.05982 -0.20996 -0.21429 68 3PY -0.50755 0.48297 -0.00266 -0.13668 0.16181 69 3PZ -0.00029 0.00013 -0.00009 0.00009 0.00000 70 4XX 0.16874 -0.05509 0.20825 -0.02168 0.04729 71 4YY -0.41278 0.17106 -0.21746 0.04016 -0.03285 72 4ZZ 0.27244 -0.22379 0.08679 -0.01489 -0.03463 73 4XY 0.34366 -0.32473 -0.05375 0.04334 -0.17664 74 4XZ 0.00013 -0.00015 0.00006 -0.00012 -0.00011 75 4YZ -0.00026 0.00017 -0.00020 -0.00008 -0.00004 76 6 O 1S -0.06472 0.02315 0.03172 0.05286 -0.01426 77 2S -0.34459 0.45438 0.20686 0.54630 -0.23593 78 2PX 0.01076 -0.05420 -0.03581 -0.03610 -0.08699 79 2PY -0.04944 -0.05608 0.07261 -0.00186 0.12227 80 2PZ -0.00006 -0.00016 0.00001 -0.00003 -0.00017 81 3S 1.48774 -1.49380 -0.91715 -2.02594 0.38795 82 3PX 0.43658 -0.09262 -0.18742 -0.48630 0.03286 83 3PY 0.90178 1.36889 -0.54836 1.14157 0.99268 84 3PZ 0.00027 0.00059 -0.00014 -0.00004 0.00047 85 4XX -0.09026 0.42500 0.12170 0.24042 -0.22372 86 4YY 0.16694 -0.71398 -0.26631 -0.52165 0.14768 87 4ZZ -0.47487 0.33694 0.24845 0.49605 -0.09906 88 4XY 0.55790 0.57323 -0.40474 0.53507 0.87442 89 4XZ 0.00019 0.00034 -0.00007 0.00000 -0.00007 90 4YZ -0.00018 -0.00035 0.00024 -0.00033 0.00032 91 7 C 1S 0.03391 0.00584 -0.04192 -0.01258 0.03704 92 2S -0.21808 0.02672 0.18714 -0.13781 -0.18538 93 2PX 0.26078 0.03192 -0.17999 -0.03750 0.25229 94 2PY 0.39410 0.06461 -0.26809 0.01933 0.28701 95 2PZ -0.00002 -0.00007 0.00017 -0.00050 0.00024 96 3S -1.04082 -0.51092 0.78891 0.29434 -0.79527 97 3PX 0.37907 0.10639 -0.24789 0.22339 0.20525 98 3PY 0.35869 0.29507 -0.40966 -0.11361 0.32429 99 3PZ -0.00004 -0.00228 0.00025 -0.00012 -0.00225 100 4XX -0.01028 0.19576 -0.03573 0.05731 -0.01686 101 4YY -0.23388 -0.24592 0.14071 -0.03880 -0.10692 102 4ZZ 0.27236 0.03706 -0.23707 -0.01489 0.20073 103 4XY -0.46306 0.02285 0.33155 0.00896 -0.38596 104 4XZ -0.00018 -0.00195 0.00039 -0.00257 0.00025 105 4YZ 0.00028 0.00012 0.00016 0.00041 -0.00036 106 8 H 1S -0.01300 -0.04756 0.02015 -0.01110 0.04044 107 2S 0.12751 0.07925 -0.02882 0.04405 -0.08857 108 9 H 1S -0.01551 -0.00375 0.01943 -0.03083 0.00519 109 2S 0.06712 -0.02339 -0.01383 -0.14863 -0.03442 110 10 H 1S -0.01531 -0.00275 0.01602 -0.03499 0.00451 111 2S 0.06636 -0.02332 -0.01501 -0.14906 -0.03353 112 11 H 1S -0.01537 0.01532 -0.00573 -0.03470 0.02692 113 2S 0.06639 -0.00115 0.02763 -0.14895 0.05812 114 12 H 1S -0.01298 0.04130 0.03108 -0.01115 -0.03889 115 2S 0.12751 -0.06457 -0.05411 0.04404 0.03711 116 13 H 1S -0.01539 0.01857 -0.00646 -0.03100 0.02694 117 2S 0.06713 -0.00030 0.02707 -0.14865 0.06090 118 14 H 1S -0.01543 -0.01377 -0.01163 -0.03297 -0.03173 119 2S 0.06670 0.02413 -0.01305 -0.14874 -0.02541 120 15 H 1S -0.01547 -0.01377 -0.01176 -0.03270 -0.03169 121 2S 0.06663 0.02400 -0.01297 -0.14872 -0.02552 122 16 H 1S -0.01288 0.00630 -0.05122 -0.01109 -0.00154 123 2S 0.12750 -0.01461 0.08309 0.04396 0.05140 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.11425 3.63991 4.06475 4.15391 4.15401 1 1 B 1S -0.00004 -0.48130 -0.32683 -0.00005 -0.00018 2 2S 0.00209 2.67061 0.96555 0.00021 0.00036 3 2PX -0.29185 -0.00010 -0.00001 0.07916 0.06614 4 2PY -0.58746 0.00004 -0.00006 -0.06618 0.07917 5 2PZ -0.00005 -0.00008 -0.00010 0.00007 -0.00001 6 3S 0.00086 -0.10204 -1.66431 -0.00037 -0.00073 7 3PX -0.01315 -0.00026 -0.00084 1.11448 1.31315 8 3PY -0.36158 -0.00010 0.00016 -1.31299 1.11378 9 3PZ -0.00015 0.00046 0.00026 0.00017 0.00032 10 4XX -0.17982 -2.39779 -1.17014 -0.08856 -0.21228 11 4YY 0.17946 -2.39764 -1.17016 0.08814 0.21105 12 4ZZ -0.00076 -1.50771 -0.76828 -0.00010 -0.00040 13 4XY 1.20843 -0.00039 -0.00005 -0.24456 0.10199 14 4XZ -0.00001 -0.00038 -0.00013 -0.00003 0.00003 15 4YZ 0.00038 -0.00003 0.00000 -0.00022 -0.00003 16 2 O 1S 0.01056 0.07708 -0.27746 0.11033 -0.34504 17 2S -0.20872 -0.24187 -0.30203 0.16345 -0.44004 18 2PX -0.07885 0.06778 0.06815 0.06987 -0.05207 19 2PY -0.19697 0.15097 0.00503 0.03423 -0.15459 20 2PZ -0.00022 0.00017 0.00003 0.00006 0.00006 21 3S -0.05176 0.13083 3.45980 -1.33880 4.12463 22 3PX -0.97347 0.38434 0.02116 -0.11678 -0.02279 23 3PY -0.43732 0.57402 0.68781 0.09830 0.58580 24 3PZ 0.00080 -0.00052 0.00009 -0.00025 -0.00029 25 4XX 0.44691 0.44721 -0.74747 0.13607 -1.02014 26 4YY -0.50992 0.55241 -0.75826 0.49434 -1.07973 27 4ZZ 0.02238 0.10558 -1.00555 0.39267 -1.25987 28 4XY -0.48915 0.19952 0.13514 0.02774 -0.01678 29 4XZ -0.00023 0.00010 -0.00010 -0.00006 0.00009 30 4YZ -0.00001 -0.00006 0.00000 -0.00009 0.00004 31 3 C 1S 0.02738 0.06990 -0.10685 0.18681 -0.19653 32 2S -0.13308 -0.37688 0.84042 -1.24699 1.08775 33 2PX -0.28794 -0.09667 -0.05689 0.03388 -0.07872 34 2PY 0.04515 0.00046 0.00371 -0.00217 -0.04940 35 2PZ 0.00031 -0.00016 0.00028 0.00017 -0.00010 36 3S -0.72491 -0.18834 -0.37436 -0.56560 0.33257 37 3PX -0.36427 0.02855 -0.33560 0.31941 -0.09960 38 3PY -0.05138 -0.19375 -0.15447 0.08563 0.18928 39 3PZ -0.00282 0.00116 -0.00097 0.00024 0.00120 40 4XX -0.28506 0.08210 -0.44468 0.80883 -0.65127 41 4YY 0.20529 0.29036 -0.43356 0.74759 -0.75379 42 4ZZ 0.13591 0.25909 -0.46727 0.73433 -0.74347 43 4XY 0.01142 -0.04840 -0.05897 0.01019 -0.05342 44 4XZ 0.00032 0.00009 -0.00003 -0.00024 -0.00012 45 4YZ 0.00028 0.00103 0.00089 0.00018 -0.00062 46 4 O 1S 0.03527 0.07704 -0.27764 0.24364 0.26792 47 2S 0.20012 -0.24193 -0.30214 0.29927 0.36144 48 2PX -0.04872 -0.16455 -0.03837 -0.10629 -0.13587 49 2PY 0.00549 -0.01683 0.05642 -0.04957 0.02145 50 2PZ 0.00001 -0.00008 0.00001 0.00004 0.00004 51 3S -0.72407 0.13139 3.46161 -2.90208 -3.22012 52 3PX -0.59477 -0.68937 -0.60638 0.44253 0.22427 53 3PY 0.28419 0.04598 -0.32546 0.34564 0.02625 54 3PZ 0.00011 -0.00009 -0.00035 -0.00008 -0.00005 55 4XX 0.40267 0.67554 -0.65471 0.72043 0.90683 56 4YY -0.33407 0.32377 -0.85215 0.78308 0.68820 57 4ZZ 0.19407 0.10544 -1.00621 0.89468 0.96937 58 4XY 0.84534 -0.04742 -0.07306 -0.06416 0.15395 59 4XZ 0.00025 0.00013 0.00006 -0.00003 0.00006 60 4YZ -0.00007 0.00013 0.00012 -0.00010 -0.00018 61 5 C 1S -0.03680 0.06991 -0.10714 0.07661 0.26007 62 2S 0.18808 -0.37690 0.84201 -0.31735 -1.62387 63 2PX -0.10732 0.04795 0.02529 -0.06361 -0.05409 64 2PY 0.35489 -0.08395 -0.05106 0.02228 0.04810 65 2PZ 0.00017 -0.00002 -0.00001 0.00002 -0.00001 66 3S 0.65222 -0.18821 -0.37278 -0.00472 -0.65655 67 3PX -0.08215 0.15334 0.30118 0.21595 -0.14557 68 3PY 0.29880 0.12173 -0.21322 0.03986 0.29272 69 3PZ 0.00011 -0.00003 -0.00008 0.00014 0.00028 70 4XX -0.26392 0.20195 -0.48163 0.27929 1.05149 71 4YY 0.39832 0.17051 -0.39871 0.15782 0.99914 72 4ZZ -0.21174 0.25914 -0.46835 0.27595 1.00772 73 4XY -0.17322 0.12837 0.03493 0.03927 -0.01862 74 4XZ -0.00010 0.00011 0.00007 0.00001 -0.00002 75 4YZ 0.00042 -0.00002 0.00010 -0.00003 0.00000 76 6 O 1S -0.04569 0.07708 -0.27746 -0.35414 0.07678 77 2S 0.00918 -0.24200 -0.30197 -0.46288 0.07816 78 2PX 0.11148 0.09680 -0.02971 -0.09083 0.05848 79 2PY -0.12172 -0.13404 -0.06149 0.14481 0.00597 80 2PZ 0.00005 0.00004 -0.00006 -0.00012 -0.00001 81 3S 0.77271 0.13089 3.45954 4.24314 -0.90018 82 3PX -0.15966 0.30493 0.58508 0.37761 -0.38294 83 3PY -0.40316 -0.61967 -0.36226 -0.26249 0.09120 84 3PZ -0.00021 -0.00013 0.00028 0.00028 0.00003 85 4XX -0.57932 0.37646 -0.85695 -1.10376 0.19307 86 4YY 0.57371 0.62303 -0.64883 -1.03112 0.31005 87 4ZZ -0.21562 0.10556 -1.00558 -1.28792 0.28916 88 4XY 0.06908 -0.15221 -0.06221 0.12951 0.14794 89 4XZ -0.00024 -0.00007 0.00003 -0.00004 0.00004 90 4YZ -0.00007 -0.00009 0.00004 -0.00020 0.00005 91 7 C 1S 0.00943 0.06988 -0.10687 -0.26345 -0.06374 92 2S -0.05520 -0.37678 0.84048 1.56456 0.53736 93 2PX 0.07075 0.04878 0.03163 0.00640 0.01807 94 2PY 0.04347 0.08352 0.04738 0.09453 -0.02185 95 2PZ -0.00010 -0.00015 0.00028 -0.00016 -0.00008 96 3S 0.07298 -0.18835 -0.37414 0.56960 0.32405 97 3PX 0.08045 -0.18209 0.03402 0.22794 -0.03272 98 3PY -0.12087 0.07215 0.36768 0.15259 0.28093 99 3PZ 0.00125 0.00088 -0.00109 0.00066 -0.00072 100 4XX -0.17735 0.27452 -0.39218 -0.97286 -0.31083 101 4YY 0.12278 0.09777 -0.48615 -1.02082 -0.33624 102 4ZZ 0.07594 0.25903 -0.46733 -1.01042 -0.26507 103 4XY -0.16677 -0.07995 0.02397 0.05484 -0.06110 104 4XZ 0.00024 0.00079 0.00070 -0.00049 -0.00001 105 4YZ 0.00004 -0.00046 -0.00034 0.00032 -0.00029 106 8 H 1S -0.02159 -0.05787 0.08229 -0.06132 0.13267 107 2S -0.00827 0.00780 -0.11850 0.24721 -0.04940 108 9 H 1S 0.03406 -0.01957 0.11266 -0.08072 0.07033 109 2S 0.05062 0.09100 0.00903 0.25929 -0.08288 110 10 H 1S 0.03370 -0.01906 0.11373 -0.07975 0.07002 111 2S 0.04748 0.09405 0.00855 0.25903 -0.08166 112 11 H 1S -0.02081 -0.01910 0.11363 0.10052 0.03417 113 2S 0.00510 0.09391 0.00855 -0.20018 -0.18354 114 12 H 1S -0.02424 -0.05785 0.08232 0.14555 -0.01314 115 2S 0.08091 0.00775 -0.11848 -0.16619 -0.18955 116 13 H 1S -0.02154 -0.01950 0.11272 0.10122 0.03481 117 2S 0.00447 0.09122 0.00909 -0.20108 -0.18325 118 14 H 1S -0.01272 -0.01929 0.11326 -0.02055 -0.10459 119 2S -0.05401 0.09258 0.00845 -0.05838 0.26553 120 15 H 1S -0.01282 -0.01936 0.11311 -0.02051 -0.10456 121 2S -0.05395 0.09249 0.00864 -0.05839 0.26562 122 16 H 1S 0.04584 -0.05788 0.08242 -0.08419 -0.11942 123 2S -0.07258 0.00782 -0.11857 -0.08107 0.23886 121 122 123 (A)--V (A)--V (A)--V EIGENVALUES -- 4.29967 4.29971 4.33371 1 1 B 1S -0.00005 0.00000 -0.07236 2 2S 0.00009 -0.00043 -0.45158 3 2PX 0.01037 0.04552 -0.00001 4 2PY -0.04551 0.01047 -0.00002 5 2PZ 0.00002 -0.00009 -0.00016 6 3S -0.00028 -0.00016 -0.79308 7 3PX 1.14033 1.06442 -0.00079 8 3PY -1.06338 1.14146 -0.00030 9 3PZ 0.00010 0.00023 -0.00013 10 4XX -0.08665 -0.21357 0.09102 11 4YY 0.08627 0.21390 0.09081 12 4ZZ -0.00008 0.00010 -0.04915 13 4XY -0.24666 0.09982 0.00007 14 4XZ -0.00010 -0.00011 -0.00011 15 4YZ 0.00011 -0.00013 0.00001 16 2 O 1S 0.12542 -0.31326 -0.15960 17 2S 0.09319 -0.35417 -0.11161 18 2PX 0.01007 0.03322 0.02896 19 2PY 0.04558 -0.13574 -0.04783 20 2PZ 0.00002 -0.00004 -0.00008 21 3S -1.43543 3.86548 1.88783 22 3PX -0.32610 0.01609 0.15945 23 3PY 0.08674 0.46962 0.22282 24 3PZ -0.00001 0.00014 0.00045 25 4XX 0.53993 -1.22065 -0.73048 26 4YY 0.46281 -0.95453 -0.49716 27 4ZZ 0.40051 -1.05042 -0.49250 28 4XY -0.02000 -0.00186 0.05306 29 4XZ -0.00002 -0.00007 -0.00018 30 4YZ 0.00002 -0.00007 -0.00004 31 3 C 1S -0.23727 0.16960 0.25450 32 2S 1.31456 -1.04808 -1.39253 33 2PX -0.11566 0.03587 0.11359 34 2PY 0.01211 -0.02563 0.01560 35 2PZ 0.00026 0.00020 0.00042 36 3S 1.30335 -1.35403 -1.57067 37 3PX 0.13210 -0.02555 -0.07250 38 3PY 0.09576 0.04821 -0.15496 39 3PZ -0.00035 -0.00070 -0.00213 40 4XX -1.02163 0.86962 1.12183 41 4YY -0.87708 0.64341 0.95693 42 4ZZ -0.88081 0.63231 0.92677 43 4XY 0.03084 -0.05704 -0.03337 44 4XZ -0.00020 -0.00007 -0.00001 45 4YZ 0.00011 -0.00007 0.00072 46 4 O 1S 0.20828 0.26526 -0.15988 47 2S 0.25963 0.25782 -0.11188 48 2PX -0.06507 -0.08897 0.02700 49 2PY -0.07661 -0.06047 0.04902 50 2PZ -0.00026 -0.00009 -0.00013 51 3S -2.62562 -3.17605 1.89112 52 3PX 0.31453 0.28343 -0.27320 53 3PY 0.35398 -0.17167 0.02684 54 3PZ 0.00075 0.00020 0.00045 55 4XX 0.65107 0.91591 -0.51668 56 4YY 0.72947 1.04002 -0.71294 57 4ZZ 0.70835 0.87210 -0.49343 58 4XY -0.10176 -0.09171 0.09042 59 4XZ -0.00005 -0.00009 -0.00002 60 4YZ 0.00010 0.00014 0.00004 61 5 C 1S -0.02819 -0.28999 0.25472 62 2S 0.25018 1.66068 -1.39404 63 2PX -0.02738 0.03891 -0.07034 64 2PY 0.01504 -0.11383 0.09066 65 2PZ 0.00003 -0.00006 0.00004 66 3S 0.51996 1.80449 -1.57177 67 3PX 0.09984 -0.11471 0.17001 68 3PY 0.00670 0.08078 0.01488 69 3PZ -0.00029 0.00002 -0.00013 70 4XX -0.12397 -1.09833 0.97412 71 4YY -0.23655 -1.30014 1.10668 72 4ZZ -0.10703 -1.07787 0.92764 73 4XY 0.04491 0.09162 -0.06598 74 4XZ 0.00007 0.00005 0.00005 75 4YZ -0.00011 -0.00011 0.00011 76 6 O 1S -0.33381 0.04791 -0.15968 77 2S -0.35303 0.09623 -0.11173 78 2PX -0.13336 0.03723 -0.05593 79 2PY 0.04947 0.00777 -0.00120 80 2PZ 0.00010 -0.00016 -0.00029 81 3S 4.06295 -0.68817 1.88896 82 3PX 0.22601 -0.40568 0.11347 83 3PY -0.33473 -0.08295 -0.24963 84 3PZ -0.00024 0.00036 0.00102 85 4XX -1.13100 0.07898 -0.59552 86 4YY -1.25296 0.13942 -0.63264 87 4ZZ -1.10929 0.17800 -0.49280 88 4XY -0.13878 0.02395 -0.14323 89 4XZ 0.00009 -0.00011 -0.00007 90 4YZ 0.00014 -0.00013 0.00011 91 7 C 1S 0.26554 0.12084 0.25450 92 2S -1.56506 -0.61526 -1.39254 93 2PX -0.06893 -0.03914 -0.04329 94 2PY -0.06293 -0.07245 -0.10618 95 2PZ 0.00003 -0.00026 0.00042 96 3S -1.82431 -0.45261 -1.57075 97 3PX 0.03868 -0.04192 -0.09796 98 3PY 0.07948 0.14169 0.14012 99 3PZ -0.00023 0.00029 -0.00229 100 4XX 1.11150 0.44018 1.02319 101 4YY 1.14840 0.44893 1.05562 102 4ZZ 0.98810 0.44723 0.92676 103 4XY 0.16648 0.00518 0.09917 104 4XZ -0.00011 -0.00016 0.00057 105 4YZ -0.00004 -0.00009 -0.00026 106 8 H 1S 0.05412 0.01643 -0.04661 107 2S -0.20159 0.26400 0.21383 108 9 H 1S 0.03732 -0.00178 -0.00851 109 2S -0.19389 0.30469 0.33578 110 10 H 1S 0.03835 -0.00160 -0.00758 111 2S -0.19536 0.30386 0.33356 112 11 H 1S -0.02052 -0.03242 -0.00766 113 2S 0.36085 0.01720 0.33363 114 12 H 1S -0.01287 -0.05513 -0.04657 115 2S 0.32939 0.04268 0.21387 116 13 H 1S -0.02026 -0.03144 -0.00841 117 2S 0.36075 0.01588 0.33589 118 14 H 1S -0.01733 0.03352 -0.00807 119 2S -0.16582 -0.32034 0.33497 120 15 H 1S -0.01737 0.03348 -0.00822 121 2S -0.16613 -0.32031 0.33497 122 16 H 1S -0.04125 0.03857 -0.04660 123 2S -0.12783 -0.30623 0.21426 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.04583 2 2S -0.00479 0.20186 3 2PX 0.00000 0.00000 0.29506 4 2PY 0.00000 0.00000 0.00001 0.29505 5 2PZ 0.00000 0.00003 0.00001 0.00000 0.14507 6 3S -0.05179 0.06845 0.00002 -0.00001 -0.00005 7 3PX 0.00000 0.00000 -0.00637 0.02298 0.00001 8 3PY 0.00000 0.00000 -0.02302 -0.00637 -0.00007 9 3PZ 0.00001 0.00000 -0.00002 -0.00001 0.07387 10 4XX -0.01731 0.00292 0.02641 -0.00971 0.00001 11 4YY -0.01731 0.00292 -0.02640 0.00971 0.00000 12 4ZZ -0.00993 -0.01823 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01120 -0.03048 0.00000 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.01567 -0.01840 0.02437 0.03889 0.00001 17 2S -0.03145 0.04021 -0.05591 -0.08711 -0.00002 18 2PX -0.05075 0.08778 -0.06807 -0.15324 -0.00002 19 2PY -0.08909 0.15242 -0.20851 -0.20704 -0.00003 20 2PZ -0.00002 0.00002 -0.00005 -0.00004 0.16716 21 3S -0.03091 0.01029 -0.03090 -0.04702 -0.00004 22 3PX -0.02409 0.03602 -0.02702 -0.05180 -0.00003 23 3PY -0.05974 0.08930 -0.11298 -0.10367 -0.00005 24 3PZ -0.00003 0.00004 -0.00004 -0.00002 0.10844 25 4XX 0.00174 -0.00168 0.00796 0.00173 0.00000 26 4YY -0.00461 0.00970 -0.01175 -0.00576 0.00000 27 4ZZ 0.00269 -0.00094 0.00148 0.00207 0.00000 28 4XY -0.00236 0.00396 0.00202 -0.00215 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 30 4YZ 0.00000 0.00001 -0.00001 -0.00001 0.00798 31 3 C 1S -0.00352 0.00552 -0.00785 -0.00989 -0.00002 32 2S 0.00658 -0.01338 0.02028 0.01941 0.00001 33 2PX 0.01753 -0.03418 0.02946 0.05849 0.00001 34 2PY 0.00517 -0.01165 0.01169 0.00947 0.00004 35 2PZ 0.00001 -0.00001 0.00000 0.00002 -0.02409 36 3S 0.00866 -0.00934 0.01604 0.03095 0.00011 37 3PX 0.01158 -0.01693 0.01240 0.02826 -0.00002 38 3PY 0.00687 -0.00834 -0.00736 -0.00663 0.00020 39 3PZ 0.00007 -0.00013 0.00005 -0.00006 -0.00943 40 4XX 0.00085 -0.00125 -0.00246 0.00279 0.00000 41 4YY -0.00150 0.00239 -0.00145 -0.00284 0.00005 42 4ZZ -0.00006 0.00070 0.00076 -0.00173 -0.00005 43 4XY -0.00343 0.00709 -0.01008 -0.00978 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00807 45 4YZ -0.00003 0.00004 -0.00004 -0.00004 -0.00168 46 4 O 1S 0.01568 -0.01840 -0.04586 0.00165 -0.00001 47 2S -0.03146 0.04023 0.10341 -0.00487 0.00001 48 2PX 0.10252 -0.17588 -0.32893 0.05786 -0.00009 49 2PY 0.00062 -0.00023 0.00253 0.05386 -0.00006 50 2PZ 0.00005 -0.00005 -0.00011 0.00001 0.16715 51 3S -0.03091 0.01030 0.05618 -0.00323 -0.00002 52 3PX 0.06377 -0.09532 -0.15582 0.03858 -0.00005 53 3PY 0.00902 -0.01348 -0.02264 0.02519 -0.00005 54 3PZ 0.00004 -0.00004 -0.00007 0.00000 0.10843 55 4XX -0.00479 0.00982 0.00741 -0.00184 0.00000 56 4YY 0.00193 -0.00180 -0.00202 0.00058 0.00001 57 4ZZ 0.00269 -0.00094 -0.00253 0.00024 -0.00001 58 4XY -0.00199 0.00371 0.00775 -0.00807 0.00000 59 4XZ 0.00000 0.00001 0.00001 0.00000 -0.00708 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00370 61 5 C 1S -0.00352 0.00552 0.01249 -0.00185 0.00000 62 2S 0.00658 -0.01338 -0.02696 0.00785 0.00000 63 2PX -0.01325 0.02720 0.04490 -0.00280 0.00001 64 2PY 0.01260 -0.02378 -0.04960 -0.00592 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.02408 66 3S 0.00866 -0.00934 -0.03482 -0.00158 0.00000 67 3PX -0.01175 0.01569 0.00720 0.00435 0.00001 68 3PY 0.00659 -0.01048 -0.03129 -0.00141 0.00000 69 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00942 70 4XX -0.00348 0.00680 0.01223 -0.00364 0.00000 71 4YY 0.00284 -0.00566 -0.01023 0.00028 -0.00001 72 4ZZ -0.00006 0.00070 0.00112 0.00152 0.00001 73 4XY 0.00054 -0.00171 -0.00455 0.00376 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00258 75 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00782 76 6 O 1S 0.01567 -0.01840 0.02149 -0.04054 0.00001 77 2S -0.03145 0.04021 -0.04747 0.09197 -0.00003 78 2PX -0.05177 0.08810 -0.01566 0.17824 0.00001 79 2PY 0.08848 -0.15222 0.12297 -0.25944 0.00003 80 2PZ 0.00001 0.00008 -0.00001 0.00006 0.16714 81 3S -0.03091 0.01030 -0.02528 0.05027 0.00000 82 3PX -0.03968 0.05932 -0.01316 0.10497 0.00000 83 3PY 0.05074 -0.07584 0.04380 -0.11752 0.00002 84 3PZ 0.00000 0.00008 0.00001 0.00004 0.10843 85 4XX -0.00124 0.00388 0.00220 0.00836 0.00000 86 4YY -0.00162 0.00413 -0.00379 -0.00306 0.00000 87 4ZZ 0.00269 -0.00094 0.00105 -0.00231 -0.00001 88 4XY 0.00436 -0.00767 -0.00025 -0.01007 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00001 0.00675 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00428 91 7 C 1S -0.00352 0.00552 -0.00464 0.01175 -0.00002 92 2S 0.00658 -0.01338 0.00668 -0.02727 0.00002 93 2PX -0.00429 0.00700 -0.01591 0.01451 0.00003 94 2PY -0.01777 0.03543 -0.03229 0.05486 -0.00003 95 2PZ 0.00001 -0.00002 0.00002 -0.00001 -0.02409 96 3S 0.00866 -0.00934 0.01879 -0.02937 0.00013 97 3PX 0.00016 0.00123 -0.01092 0.02082 0.00016 98 3PY -0.01347 0.01883 -0.01480 0.01670 -0.00009 99 3PZ 0.00006 -0.00012 -0.00006 -0.00002 -0.00943 100 4XX 0.00166 -0.00384 0.00218 -0.00802 0.00003 101 4YY -0.00231 0.00498 -0.00027 0.01144 0.00001 102 4ZZ -0.00006 0.00070 -0.00187 0.00021 -0.00005 103 4XY 0.00289 -0.00537 0.00440 -0.00778 -0.00002 104 4XZ -0.00002 0.00003 -0.00001 0.00005 -0.00549 105 4YZ 0.00001 -0.00002 0.00001 -0.00003 -0.00615 106 8 H 1S -0.01071 0.02139 -0.02513 -0.02959 0.00030 107 2S -0.01222 0.02446 -0.04287 -0.04490 0.00047 108 9 H 1S 0.00269 -0.00579 0.01188 0.00472 -0.02324 109 2S 0.00579 -0.01040 0.01421 0.00767 -0.02657 110 10 H 1S 0.00286 -0.00614 0.01232 0.00510 0.02291 111 2S 0.00613 -0.01110 0.01506 0.00819 0.02598 112 11 H 1S 0.00286 -0.00612 -0.00175 -0.01320 0.02292 113 2S 0.00612 -0.01105 -0.00043 -0.01710 0.02600 114 12 H 1S -0.01071 0.02139 -0.01306 0.03656 0.00028 115 2S -0.01221 0.02446 -0.01746 0.05959 0.00043 116 13 H 1S 0.00269 -0.00580 -0.00185 -0.01267 -0.02324 117 2S 0.00580 -0.01044 -0.00047 -0.01617 -0.02655 118 14 H 1S 0.00277 -0.00596 -0.01030 0.00803 -0.02307 119 2S 0.00596 -0.01075 -0.01418 0.00872 -0.02628 120 15 H 1S 0.00278 -0.00595 -0.01029 0.00802 0.02308 121 2S 0.00595 -0.01073 -0.01418 0.00868 0.02628 122 16 H 1S -0.01071 0.02139 0.03819 -0.00697 0.00000 123 2S -0.01222 0.02446 0.06032 -0.01468 -0.00001 6 7 8 9 10 6 3S 0.03402 7 3PX 0.00000 0.01578 8 3PY -0.00001 -0.00001 0.01581 9 3PZ -0.00003 0.00001 -0.00003 0.03782 10 4XX 0.00087 -0.00587 0.00303 0.00000 0.00640 11 4YY 0.00087 0.00587 -0.00303 0.00000 -0.00564 12 4ZZ -0.00515 0.00000 0.00000 0.00000 -0.00033 13 4XY 0.00000 0.00349 0.00678 0.00000 0.00000 14 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 16 2 O 1S 0.00242 -0.01151 0.00023 0.00000 0.00331 17 2S -0.01371 0.02740 0.01270 0.00001 -0.00712 18 2PX 0.05644 0.01638 -0.03624 0.00002 -0.02459 19 2PY 0.04882 -0.02720 0.06129 -0.00004 0.00983 20 2PZ -0.00014 0.00022 -0.00005 0.08419 0.00000 21 3S -0.02239 0.04882 0.00522 0.00000 -0.01443 22 3PX 0.02620 0.00958 -0.02016 0.00000 -0.01280 23 3PY 0.02741 -0.01597 0.04051 -0.00005 0.00788 24 3PZ -0.00010 0.00018 -0.00003 0.05491 0.00000 25 4XX -0.00142 -0.00124 -0.00018 0.00000 0.00128 26 4YY 0.00324 -0.00213 0.00207 0.00000 0.00027 27 4ZZ 0.00012 -0.00061 -0.00098 0.00000 -0.00002 28 4XY 0.00198 0.00051 -0.00194 0.00000 -0.00070 29 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 30 4YZ 0.00000 0.00001 0.00000 0.00403 0.00000 31 3 C 1S 0.00337 -0.00327 -0.00222 0.00000 -0.00186 32 2S -0.00477 -0.00290 0.00262 0.00000 0.00519 33 2PX -0.03893 -0.00824 0.02999 -0.00002 0.01672 34 2PY -0.00588 0.00654 -0.00593 0.00000 0.00247 35 2PZ 0.00010 -0.00006 0.00004 -0.01764 0.00000 36 3S 0.00116 -0.00267 -0.00016 0.00005 0.00298 37 3PX -0.01349 -0.00606 0.00896 -0.00002 0.00655 38 3PY -0.00395 -0.00048 0.00099 0.00010 0.00219 39 3PZ 0.00000 -0.00010 0.00000 -0.00712 0.00003 40 4XX -0.00349 0.00003 0.00354 0.00000 0.00104 41 4YY 0.00229 -0.00064 -0.00122 0.00003 -0.00055 42 4ZZ 0.00139 0.00046 -0.00184 -0.00003 -0.00053 43 4XY 0.00295 -0.00163 0.00235 0.00000 0.00015 44 4XZ -0.00001 0.00001 0.00000 0.00426 0.00000 45 4YZ 0.00002 -0.00002 0.00002 -0.00110 0.00000 46 4 O 1S 0.00242 0.00556 -0.01007 -0.00001 -0.01248 47 2S -0.01372 -0.02472 0.01736 0.00001 0.02742 48 2PX -0.07054 0.02253 0.03078 0.00001 -0.03645 49 2PY 0.02438 0.03976 0.05509 -0.00001 0.01058 50 2PZ 0.00007 -0.00007 -0.00007 0.08417 -0.00001 51 3S -0.02241 -0.02897 0.03968 0.00000 0.03246 52 3PX -0.03686 0.01709 0.02032 0.00001 -0.01699 53 3PY 0.00894 0.02448 0.03297 -0.00001 0.00323 54 3PZ 0.00006 -0.00006 -0.00005 0.05489 -0.00001 55 4XX 0.00355 0.00072 -0.00135 0.00000 0.00018 56 4YY -0.00173 -0.00067 -0.00252 0.00000 -0.00107 57 4ZZ 0.00012 0.00115 -0.00004 0.00000 -0.00067 58 4XY 0.00134 -0.00146 -0.00166 0.00000 0.00083 59 4XZ 0.00000 0.00000 0.00000 -0.00363 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00176 0.00000 61 5 C 1S 0.00337 0.00355 -0.00172 0.00000 0.00286 62 2S -0.00475 -0.00082 -0.00384 0.00000 -0.00562 63 2PX 0.02455 0.00932 0.00362 0.00000 0.00063 64 2PY -0.03075 -0.01982 -0.02347 0.00000 -0.01147 65 2PZ -0.00004 -0.00001 0.00001 -0.01762 -0.00001 66 3S 0.00117 0.00148 -0.00225 0.00000 -0.00677 67 3PX 0.01016 0.00289 0.00567 0.00000 0.00076 68 3PY -0.00970 -0.00377 -0.00796 0.00000 -0.00663 69 3PZ 0.00000 -0.00002 0.00001 -0.00712 0.00000 70 4XX 0.00306 -0.00065 -0.00233 0.00000 0.00058 71 4YY -0.00426 -0.00105 0.00065 0.00000 -0.00067 72 4ZZ 0.00139 0.00136 0.00132 0.00001 0.00038 73 4XY 0.00142 0.00283 0.00219 0.00000 -0.00056 74 4XZ 0.00000 0.00000 0.00000 -0.00117 0.00000 75 4YZ 0.00000 0.00000 -0.00001 0.00424 0.00000 76 6 O 1S 0.00242 0.00594 0.00985 0.00000 0.00312 77 2S -0.01371 -0.00267 -0.03008 0.00000 -0.00688 78 2PX 0.01410 0.07744 -0.00809 -0.00004 -0.03302 79 2PY -0.07328 0.00094 0.00015 0.00002 0.01190 80 2PZ -0.00008 -0.00007 -0.00009 0.08419 0.00001 81 3S -0.02238 -0.01984 -0.04491 0.00004 -0.00338 82 3PX 0.01066 0.04837 -0.00644 -0.00003 -0.02196 83 3PY -0.03640 -0.00225 0.00168 0.00001 0.00588 84 3PZ -0.00005 -0.00006 -0.00008 0.05491 0.00000 85 4XX 0.00059 0.00371 0.00050 0.00000 -0.00103 86 4YY 0.00123 -0.00039 0.00147 0.00000 0.00038 87 4ZZ 0.00012 -0.00054 0.00102 0.00000 0.00056 88 4XY -0.00331 -0.00023 -0.00009 0.00000 -0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00334 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00226 0.00000 91 7 C 1S 0.00337 -0.00029 0.00394 -0.00001 0.00132 92 2S -0.00476 0.00372 0.00121 0.00000 -0.00272 93 2PX 0.01438 -0.02230 0.00158 0.00001 0.00553 94 2PY 0.03664 -0.02185 0.00815 0.00000 0.00531 95 2PZ 0.00006 0.00005 0.00003 -0.01763 0.00001 96 3S 0.00116 0.00119 0.00239 0.00006 -0.00092 97 3PX 0.00332 -0.00443 -0.00046 0.00008 -0.00008 98 3PY 0.01365 -0.00988 -0.00063 -0.00004 0.00108 99 3PZ -0.00001 0.00004 0.00010 -0.00712 0.00002 100 4XX -0.00137 -0.00192 0.00024 0.00002 0.00107 101 4YY 0.00017 0.00423 -0.00088 0.00000 -0.00160 102 4ZZ 0.00139 -0.00182 0.00052 -0.00003 0.00050 103 4XY -0.00437 0.00047 -0.00160 -0.00002 0.00001 104 4XZ 0.00002 0.00002 0.00001 -0.00308 0.00000 105 4YZ -0.00001 -0.00001 0.00000 -0.00314 0.00000 106 8 H 1S 0.01517 -0.00581 0.00205 0.00020 -0.00282 107 2S 0.01464 -0.00832 0.00665 0.00028 -0.00176 108 9 H 1S 0.00293 0.00386 -0.00921 -0.01458 -0.00132 109 2S -0.00001 0.00484 -0.01100 -0.01577 -0.00241 110 10 H 1S 0.00265 0.00405 -0.00940 0.01436 -0.00129 111 2S -0.00038 0.00497 -0.01131 0.01545 -0.00235 112 11 H 1S 0.00268 -0.01014 0.00120 0.01437 0.00256 113 2S -0.00036 -0.01224 0.00136 0.01546 0.00459 114 12 H 1S 0.01517 0.00467 0.00401 0.00018 -0.00299 115 2S 0.01464 0.00991 0.00388 0.00025 -0.00439 116 13 H 1S 0.00290 -0.00992 0.00125 -0.01456 0.00251 117 2S -0.00004 -0.01196 0.00129 -0.01576 0.00446 118 14 H 1S 0.00277 0.00608 0.00809 -0.01446 0.00094 119 2S -0.00024 0.00722 0.00984 -0.01560 0.00094 120 15 H 1S 0.00281 0.00606 0.00805 0.01447 0.00095 121 2S -0.00016 0.00716 0.00980 0.01561 0.00094 122 16 H 1S 0.01517 0.00113 -0.00605 -0.00001 -0.00074 123 2S 0.01464 -0.00159 -0.01053 -0.00001 0.00183 11 12 13 14 15 11 4YY 0.00640 12 4ZZ -0.00033 0.00184 13 4XY 0.00000 0.00000 0.00803 14 4XZ 0.00000 0.00000 0.00000 0.00295 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00295 16 2 O 1S -0.00734 0.00322 -0.01040 0.00000 0.00000 17 2S 0.01606 -0.00765 0.02287 0.00000 0.00001 18 2PX 0.03059 -0.00763 0.01412 0.00000 0.00001 19 2PY -0.00880 -0.01147 0.04054 0.00000 0.00001 20 2PZ -0.00002 -0.00001 0.00001 -0.02289 -0.03380 21 3S 0.02420 -0.00552 0.02390 0.00000 0.00000 22 3PX 0.01573 -0.00318 0.00361 0.00000 0.00000 23 3PY -0.00854 -0.00624 0.02336 0.00000 -0.00001 24 3PZ -0.00001 -0.00001 0.00001 -0.01689 -0.02503 25 4XX -0.00136 0.00008 -0.00091 0.00000 0.00000 26 4YY -0.00019 -0.00075 0.00075 0.00000 0.00000 27 4ZZ -0.00007 0.00011 -0.00082 0.00000 0.00000 28 4XY 0.00086 -0.00035 -0.00034 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00040 0.00035 30 4YZ 0.00000 0.00000 0.00000 -0.00077 -0.00097 31 3 C 1S 0.00340 -0.00062 0.00102 0.00000 0.00000 32 2S -0.00729 0.00114 -0.00193 0.00000 0.00000 33 2PX -0.01731 0.00193 -0.00192 0.00000 0.00000 34 2PY 0.00406 -0.00082 0.00204 0.00001 0.00001 35 2PZ 0.00001 0.00000 -0.00002 -0.00055 0.00046 36 3S -0.00612 0.00152 -0.00389 -0.00003 0.00003 37 3PX -0.00686 0.00119 -0.00349 0.00000 -0.00001 38 3PY 0.00064 -0.00017 0.00218 -0.00003 0.00005 39 3PZ -0.00003 0.00001 -0.00004 -0.00131 -0.00249 40 4XX -0.00092 -0.00006 0.00066 0.00000 0.00000 41 4YY 0.00035 -0.00008 -0.00037 0.00000 -0.00001 42 4ZZ 0.00076 -0.00007 -0.00008 0.00000 0.00001 43 4XY -0.00034 -0.00046 0.00149 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00100 -0.00140 45 4YZ -0.00001 0.00000 0.00000 0.00010 0.00036 46 4 O 1S 0.00845 0.00322 -0.00013 0.00000 0.00000 47 2S -0.01847 -0.00765 0.00016 0.00001 0.00000 48 2PX 0.03255 0.01375 0.01535 -0.00002 0.00000 49 2PY -0.00588 -0.00087 0.03257 0.00000 0.00001 50 2PZ 0.00003 0.00002 -0.00001 0.04072 -0.00291 51 3S -0.02270 -0.00552 0.00737 0.00002 0.00000 52 3PX 0.01610 0.00700 0.01098 -0.00001 0.00000 53 3PY -0.00037 0.00037 0.02074 -0.00001 0.00001 54 3PZ 0.00002 0.00001 -0.00001 0.03012 -0.00210 55 4XX -0.00002 -0.00081 0.00004 0.00000 0.00000 56 4YY 0.00091 0.00014 -0.00151 0.00000 0.00000 57 4ZZ 0.00059 0.00011 0.00039 0.00000 0.00000 58 4XY -0.00083 -0.00024 -0.00035 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00080 0.00007 60 4YZ 0.00000 0.00000 0.00000 -0.00104 0.00024 61 5 C 1S -0.00131 -0.00062 0.00212 0.00000 0.00000 62 2S 0.00352 0.00114 -0.00527 0.00000 0.00000 63 2PX -0.00599 -0.00026 0.00823 0.00000 0.00000 64 2PY 0.00768 0.00208 -0.01379 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00013 -0.00071 66 3S 0.00362 0.00152 -0.00260 -0.00001 0.00000 67 3PX -0.00305 -0.00045 0.00409 0.00000 -0.00001 68 3PY 0.00495 0.00112 -0.00336 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00281 0.00011 70 4XX -0.00085 -0.00042 -0.00060 0.00000 0.00000 71 4YY 0.00085 0.00028 -0.00008 0.00000 0.00000 72 4ZZ -0.00015 -0.00007 0.00068 0.00000 0.00000 73 4XY 0.00049 0.00022 0.00147 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00055 0.00016 75 4YZ 0.00000 0.00000 0.00000 0.00166 -0.00009 76 6 O 1S -0.00715 0.00322 0.01053 0.00000 0.00000 77 2S 0.01583 -0.00765 -0.02302 0.00000 0.00000 78 2PX 0.03092 -0.00612 0.00783 0.00000 0.00000 79 2PY -0.01763 0.01234 0.03549 0.00000 0.00001 80 2PZ 0.00003 -0.00001 0.00001 -0.01783 0.03672 81 3S 0.01315 -0.00552 -0.03126 -0.00001 -0.00001 82 3PX 0.01993 -0.00381 0.00502 -0.00001 0.00000 83 3PY -0.00808 0.00588 0.01566 0.00001 0.00001 84 3PZ 0.00003 -0.00001 0.00000 -0.01324 0.02714 85 4XX 0.00095 -0.00027 0.00079 0.00000 0.00000 86 4YY -0.00030 -0.00039 0.00084 0.00000 0.00000 87 4ZZ -0.00065 0.00011 0.00044 0.00000 0.00000 88 4XY -0.00011 0.00059 0.00127 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00044 0.00125 90 4YZ 0.00000 0.00000 0.00000 0.00014 -0.00012 91 7 C 1S 0.00022 -0.00062 -0.00314 0.00000 0.00000 92 2S 0.00062 0.00113 0.00720 0.00000 0.00000 93 2PX 0.00043 -0.00168 -0.01056 0.00000 -0.00001 94 2PY -0.00806 -0.00126 -0.01466 0.00000 0.00000 95 2PZ -0.00001 0.00000 0.00000 0.00068 0.00024 96 3S -0.00222 0.00152 0.00649 0.00004 0.00000 97 3PX 0.00269 -0.00074 -0.00450 0.00005 0.00000 98 3PY -0.00222 -0.00095 -0.00716 -0.00002 0.00000 99 3PZ -0.00001 0.00001 0.00005 -0.00151 0.00238 100 4XX -0.00105 0.00027 0.00034 0.00000 0.00000 101 4YY 0.00150 -0.00041 0.00004 0.00000 0.00000 102 4ZZ -0.00027 -0.00007 -0.00060 0.00000 -0.00001 103 4XY 0.00025 0.00024 0.00071 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00058 -0.00101 105 4YZ 0.00000 0.00000 0.00000 0.00049 -0.00122 106 8 H 1S -0.00154 -0.00039 0.00150 -0.00002 -0.00004 107 2S -0.00112 -0.00099 0.00415 -0.00007 -0.00005 108 9 H 1S 0.00274 0.00007 -0.00105 0.00158 0.00303 109 2S 0.00444 0.00023 -0.00232 0.00255 0.00717 110 10 H 1S 0.00277 0.00008 -0.00107 -0.00154 -0.00299 111 2S 0.00444 0.00026 -0.00246 -0.00246 -0.00716 112 11 H 1S -0.00108 0.00008 -0.00149 -0.00182 0.00283 113 2S -0.00249 0.00026 -0.00217 -0.00497 0.00571 114 12 H 1S -0.00137 -0.00039 -0.00139 -0.00002 0.00004 115 2S 0.00151 -0.00099 -0.00240 -0.00001 0.00008 116 13 H 1S -0.00110 0.00007 -0.00151 0.00183 -0.00288 117 2S -0.00245 0.00023 -0.00226 0.00494 -0.00579 118 14 H 1S 0.00050 0.00007 0.00257 -0.00339 -0.00015 119 2S 0.00111 0.00024 0.00461 -0.00745 -0.00141 120 15 H 1S 0.00051 0.00008 0.00256 0.00339 0.00016 121 2S 0.00112 0.00025 0.00460 0.00746 0.00141 122 16 H 1S -0.00362 -0.00039 -0.00012 0.00000 0.00000 123 2S -0.00471 -0.00099 -0.00175 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07283 17 2S -0.17330 0.49219 18 2PX -0.02024 0.03222 0.56040 19 2PY 0.02890 -0.05592 -0.03383 0.72618 20 2PZ 0.00000 -0.00002 0.00002 -0.00001 0.76341 21 3S -0.21501 0.53123 0.09857 -0.20436 0.00007 22 3PX -0.00715 0.01338 0.27022 -0.05786 0.00002 23 3PY 0.03121 -0.06369 -0.07151 0.45172 0.00006 24 3PZ 0.00000 -0.00002 0.00002 0.00005 0.54497 25 4XX -0.01939 0.00449 -0.01632 -0.00623 -0.00001 26 4YY -0.01369 -0.00716 -0.00160 0.03362 0.00002 27 4ZZ -0.01356 -0.00741 0.00221 -0.00444 -0.00002 28 4XY -0.00281 0.00589 0.01671 -0.01121 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00741 30 4YZ 0.00000 0.00000 0.00000 0.00002 0.02646 31 3 C 1S 0.00497 -0.00942 0.06546 -0.00928 -0.00001 32 2S -0.00550 0.00932 -0.13569 0.02133 0.00003 33 2PX -0.03867 0.09588 -0.34795 0.04720 0.00000 34 2PY 0.00024 -0.00423 0.02149 -0.00589 0.00001 35 2PZ 0.00000 0.00002 -0.00002 0.00000 0.00072 36 3S 0.02333 -0.06084 -0.10591 0.03560 -0.00004 37 3PX -0.00201 0.00569 -0.11971 0.00693 0.00004 38 3PY 0.00098 -0.00145 0.00047 0.02159 -0.00010 39 3PZ 0.00001 0.00000 -0.00005 -0.00027 0.04079 40 4XX -0.00783 0.02010 -0.02917 0.00750 0.00000 41 4YY 0.00331 -0.00750 0.01401 -0.00067 0.00011 42 4ZZ 0.00286 -0.00673 0.01545 -0.00341 -0.00011 43 4XY 0.00251 -0.00561 0.00354 0.03007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.03233 45 4YZ 0.00001 -0.00002 -0.00002 0.00010 -0.00545 46 4 O 1S -0.00196 0.00521 0.00995 -0.00236 0.00000 47 2S 0.00269 -0.00658 -0.01709 -0.00228 0.00000 48 2PX -0.01936 0.04102 0.05447 0.01912 0.00003 49 2PY -0.01381 0.02492 0.03198 0.01131 0.00004 50 2PZ 0.00000 0.00002 0.00001 -0.00001 -0.08628 51 3S 0.01069 -0.02279 -0.05656 0.05655 -0.00008 52 3PX -0.01178 0.02349 0.04081 -0.01410 0.00003 53 3PY -0.01293 0.02229 0.04356 0.00301 0.00002 54 3PZ 0.00000 0.00002 0.00001 -0.00002 -0.08206 55 4XX -0.00209 0.00440 0.00717 -0.00005 0.00001 56 4YY 0.00008 -0.00009 0.00001 -0.00500 0.00000 57 4ZZ -0.00104 0.00236 0.00327 -0.00169 0.00000 58 4XY -0.00014 0.00036 -0.00054 0.00360 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00276 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00105 61 5 C 1S -0.00196 0.00436 0.00650 -0.00207 0.00000 62 2S 0.00475 -0.00990 -0.01562 0.00257 0.00001 63 2PX -0.00593 0.01249 0.01518 -0.00459 0.00000 64 2PY -0.00143 0.00543 0.00428 -0.02206 0.00001 65 2PZ 0.00000 -0.00001 -0.00001 0.00001 -0.01549 66 3S 0.00587 -0.01313 -0.01947 0.03136 -0.00004 67 3PX 0.00437 -0.00863 -0.00932 0.02943 0.00008 68 3PY -0.00352 0.00895 0.01454 -0.00787 0.00003 69 3PZ 0.00001 -0.00001 -0.00002 0.00005 -0.03231 70 4XX -0.00041 0.00117 0.00323 -0.00449 0.00000 71 4YY -0.00050 0.00105 0.00077 0.00168 0.00000 72 4ZZ 0.00021 -0.00061 -0.00073 0.00114 0.00000 73 4XY -0.00074 0.00144 0.00203 0.00032 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00070 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00286 76 6 O 1S -0.00196 0.00269 -0.00227 0.02367 0.00002 77 2S 0.00521 -0.00659 0.00105 -0.04798 -0.00009 78 2PX -0.00701 0.00657 -0.00003 0.01234 0.00010 79 2PY -0.00744 0.01594 -0.00050 0.06582 0.00001 80 2PZ 0.00000 0.00003 0.00003 -0.00008 -0.08627 81 3S -0.00280 0.00834 0.03473 -0.12636 0.00004 82 3PX -0.00617 0.00672 0.00755 0.01524 0.00013 83 3PY -0.00108 0.00412 -0.00826 0.03695 -0.00010 84 3PZ 0.00000 0.00003 0.00003 -0.00007 -0.08371 85 4XX 0.00032 -0.00077 -0.00379 0.00237 0.00000 86 4YY -0.00080 0.00197 0.00025 0.01185 -0.00001 87 4ZZ 0.00033 -0.00014 -0.00119 0.00169 -0.00001 88 4XY -0.00031 0.00085 0.00177 0.00314 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00243 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00385 91 7 C 1S 0.00048 -0.00148 0.00018 -0.00962 0.00000 92 2S -0.00148 0.00299 -0.00124 0.02772 0.00004 93 2PX 0.00288 -0.00334 0.00090 -0.02937 -0.00002 94 2PY 0.00400 -0.00827 0.00019 -0.04899 -0.00006 95 2PZ -0.00001 0.00001 0.00001 0.00001 0.00630 96 3S 0.00104 -0.00592 -0.00669 0.02688 -0.00020 97 3PX 0.00053 -0.00069 0.00091 -0.02220 -0.00031 98 3PY 0.00119 0.00110 -0.00267 -0.01169 0.00005 99 3PZ -0.00002 0.00002 0.00006 0.00004 -0.00866 100 4XX 0.00023 0.00004 -0.00034 0.00153 -0.00001 101 4YY -0.00017 0.00005 -0.00049 -0.00195 0.00000 102 4ZZ 0.00036 -0.00035 -0.00037 -0.00018 0.00002 103 4XY -0.00001 0.00014 -0.00050 0.00144 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00312 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00329 106 8 H 1S 0.01196 -0.02667 0.02425 0.05694 0.00073 107 2S 0.01054 -0.02186 0.03999 0.08775 0.00145 108 9 H 1S 0.00393 -0.01258 0.03318 -0.03092 -0.05870 109 2S -0.00428 0.00693 0.05740 -0.07274 -0.12060 110 10 H 1S 0.00383 -0.01240 0.03332 -0.03207 0.05797 111 2S -0.00445 0.00726 0.05759 -0.07536 0.11928 112 11 H 1S 0.00091 -0.00052 -0.00028 -0.00078 -0.01353 113 2S 0.00094 -0.00090 0.00285 -0.00884 -0.01537 114 12 H 1S 0.00005 -0.00192 -0.00017 -0.00848 -0.00015 115 2S -0.00103 -0.00083 0.00464 -0.02547 -0.00041 116 13 H 1S 0.00090 -0.00054 -0.00030 -0.00084 0.01369 117 2S 0.00094 -0.00095 0.00274 -0.00907 0.01605 118 14 H 1S 0.00238 -0.00576 -0.00661 0.01069 0.00282 119 2S -0.00331 0.00678 0.00893 -0.00302 0.04447 120 15 H 1S 0.00237 -0.00575 -0.00660 0.01067 -0.00280 121 2S -0.00330 0.00676 0.00889 -0.00295 -0.04444 122 16 H 1S -0.00138 0.00344 0.00459 -0.01150 -0.00001 123 2S -0.00530 0.01144 0.01627 -0.03710 -0.00005 21 22 23 24 25 21 3S 0.62985 22 3PX 0.05357 0.13350 23 3PY -0.15940 -0.05968 0.29041 24 3PZ 0.00006 0.00001 0.00010 0.39245 25 4XX 0.00210 -0.00759 -0.00272 -0.00001 0.00127 26 4YY -0.01534 -0.00245 0.02105 0.00002 -0.00016 27 4ZZ -0.00698 0.00138 -0.00273 -0.00002 0.00003 28 4XY 0.00906 0.00874 -0.00795 0.00000 -0.00020 29 4XZ 0.00000 0.00000 0.00000 -0.00477 0.00000 30 4YZ -0.00001 0.00000 0.00002 0.01855 0.00000 31 3 C 1S 0.01070 0.03080 -0.01180 -0.00001 -0.00779 32 2S -0.02887 -0.06372 0.02436 0.00003 0.01271 33 2PX 0.06130 -0.17279 0.05247 0.00000 0.00766 34 2PY 0.01817 0.00612 -0.03106 0.00003 -0.00377 35 2PZ -0.00002 -0.00001 -0.00001 -0.02867 0.00000 36 3S -0.09716 -0.04977 0.03510 -0.00002 0.00957 37 3PX -0.00705 -0.05859 0.01250 0.00002 0.00191 38 3PY 0.00021 -0.00275 0.00136 -0.00009 -0.00144 39 3PZ -0.00007 0.00000 -0.00019 0.01778 0.00001 40 4XX 0.01740 -0.01472 0.00609 0.00000 0.00065 41 4YY -0.00798 0.00713 -0.00040 0.00012 -0.00017 42 4ZZ -0.00441 0.00752 -0.00407 -0.00012 -0.00047 43 4XY -0.01245 0.00025 0.01929 0.00001 -0.00028 44 4XZ 0.00000 0.00000 0.00001 0.02408 0.00000 45 4YZ -0.00008 -0.00001 0.00010 -0.00536 0.00000 46 4 O 1S -0.00279 0.00402 -0.00480 0.00001 -0.00075 47 2S 0.00833 -0.00693 0.00376 -0.00001 0.00193 48 2PX 0.09205 0.03262 -0.00077 0.00003 -0.01053 49 2PY 0.09330 0.02275 0.01188 0.00002 -0.00543 50 2PZ -0.00003 -0.00003 0.00002 -0.08371 0.00000 51 3S -0.01411 -0.02638 0.04218 -0.00009 0.00107 52 3PX 0.06551 0.02479 -0.01490 0.00003 -0.00604 53 3PY 0.06872 0.02563 0.00131 0.00001 -0.00431 54 3PZ -0.00002 -0.00002 0.00001 -0.07392 0.00000 55 4XX 0.00494 0.00334 -0.00028 0.00001 0.00002 56 4YY -0.00118 -0.00004 -0.00338 0.00000 0.00013 57 4ZZ 0.00375 0.00168 -0.00143 0.00000 -0.00016 58 4XY -0.00338 -0.00106 0.00206 0.00000 0.00038 59 4XZ 0.00000 0.00000 0.00000 -0.00125 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 61 5 C 1S 0.00738 0.00419 -0.00103 0.00000 -0.00009 62 2S -0.01920 -0.00826 0.00190 0.00002 0.00027 63 2PX 0.02539 0.01052 -0.00100 -0.00001 -0.00067 64 2PY -0.00630 0.00255 -0.01801 0.00002 0.00027 65 2PZ -0.00001 0.00001 0.00001 -0.00747 0.00000 66 3S -0.02971 -0.01205 0.02024 -0.00002 0.00009 67 3PX -0.00911 -0.00433 0.02186 0.00006 -0.00060 68 3PY 0.00853 0.00752 -0.00785 0.00002 -0.00063 69 3PZ -0.00003 -0.00001 0.00004 -0.02264 0.00000 70 4XX 0.00034 0.00158 -0.00291 0.00000 0.00029 71 4YY 0.00180 0.00035 0.00058 0.00000 -0.00023 72 4ZZ 0.00015 -0.00039 0.00102 0.00000 -0.00005 73 4XY 0.00447 0.00135 0.00027 0.00000 -0.00036 74 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00312 0.00000 76 6 O 1S 0.01069 -0.00530 0.01667 0.00005 -0.00037 77 2S -0.02278 0.00755 -0.03149 -0.00014 0.00076 78 2PX 0.07722 -0.00030 0.03781 0.00026 -0.00669 79 2PY 0.02071 -0.01981 0.04413 0.00001 0.00132 80 2PZ -0.00006 -0.00002 -0.00028 -0.08205 0.00001 81 3S -0.01410 0.02672 -0.09108 -0.00010 0.00289 82 3PX 0.04970 0.00254 0.02773 0.00023 -0.00439 83 3PY 0.00176 -0.01277 0.02357 -0.00009 0.00069 84 3PZ -0.00005 -0.00001 -0.00022 -0.07392 0.00001 85 4XX 0.00260 -0.00197 0.00342 0.00001 -0.00024 86 4YY -0.00005 -0.00044 0.00723 -0.00001 -0.00011 87 4ZZ -0.00043 -0.00068 0.00100 -0.00001 0.00004 88 4XY 0.00061 0.00016 0.00148 0.00000 -0.00006 89 4XZ 0.00000 0.00000 -0.00001 -0.00248 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00238 0.00000 91 7 C 1S 0.00180 0.00233 -0.00686 0.00000 -0.00019 92 2S 0.00444 -0.00427 0.02007 0.00004 -0.00080 93 2PX -0.02467 0.00595 -0.02816 -0.00006 0.00171 94 2PY -0.02045 0.00892 -0.03920 -0.00009 0.00124 95 2PZ 0.00004 0.00001 0.00004 0.00721 0.00000 96 3S -0.00699 -0.00705 0.01991 -0.00013 -0.00031 97 3PX -0.00292 0.00352 -0.01657 -0.00026 0.00026 98 3PY -0.00981 0.00124 -0.01069 0.00003 0.00080 99 3PZ 0.00011 0.00004 0.00002 -0.00540 -0.00001 100 4XX -0.00186 -0.00047 0.00034 -0.00002 0.00019 101 4YY 0.00420 -0.00004 0.00048 0.00001 -0.00031 102 4ZZ -0.00229 0.00010 -0.00084 0.00002 0.00012 103 4XY -0.00018 -0.00096 0.00125 0.00001 0.00009 104 4XZ 0.00003 0.00000 0.00002 0.00290 0.00000 105 4YZ -0.00001 0.00000 0.00001 0.00309 0.00000 106 8 H 1S -0.05693 0.01283 0.04957 0.00071 0.00411 107 2S -0.05100 0.01759 0.06337 0.00119 0.00081 108 9 H 1S -0.00602 0.01779 -0.02868 -0.05742 0.00183 109 2S 0.02845 0.03121 -0.05697 -0.10047 -0.00049 110 10 H 1S -0.00536 0.01787 -0.02968 0.05673 0.00181 111 2S 0.02941 0.03142 -0.05886 0.09936 -0.00049 112 11 H 1S -0.01100 0.00045 -0.00431 -0.01248 0.00066 113 2S -0.01116 0.00264 -0.01069 -0.01410 0.00091 114 12 H 1S 0.00700 0.00197 -0.00295 -0.00012 -0.00088 115 2S 0.01679 0.00622 -0.01304 -0.00034 -0.00133 116 13 H 1S -0.01081 0.00046 -0.00421 0.01259 0.00064 117 2S -0.01099 0.00262 -0.01063 0.01460 0.00090 118 14 H 1S -0.00417 -0.00381 0.00761 0.00550 -0.00035 119 2S 0.01820 0.00511 -0.00268 0.03707 -0.00098 120 15 H 1S -0.00418 -0.00383 0.00759 -0.00549 -0.00035 121 2S 0.01811 0.00507 -0.00264 -0.03706 -0.00098 122 16 H 1S 0.00268 0.00354 -0.00625 -0.00001 0.00058 123 2S 0.01328 0.00977 -0.02418 -0.00004 0.00128 26 27 28 29 30 26 4YY 0.00198 27 4ZZ 0.00007 0.00033 28 4XY -0.00040 0.00009 0.00108 29 4XZ 0.00000 0.00000 0.00000 0.00033 30 4YZ 0.00000 0.00000 0.00000 -0.00026 0.00097 31 3 C 1S 0.00023 0.00155 0.00249 0.00000 0.00000 32 2S -0.00060 -0.00267 -0.00496 0.00000 0.00000 33 2PX 0.00178 -0.00244 -0.00973 0.00000 0.00000 34 2PY -0.00306 0.00016 -0.01130 -0.00001 -0.00004 35 2PZ -0.00003 0.00004 -0.00001 -0.01005 0.00118 36 3S 0.00085 -0.00143 -0.00500 0.00000 0.00000 37 3PX 0.00076 -0.00007 -0.00343 0.00000 0.00000 38 3PY -0.00013 -0.00003 -0.00530 0.00000 -0.00001 39 3PZ -0.00002 0.00002 0.00001 -0.00471 0.00171 40 4XX 0.00024 -0.00041 -0.00070 0.00000 0.00000 41 4YY 0.00018 0.00017 0.00081 0.00001 0.00000 42 4ZZ -0.00023 0.00016 -0.00006 -0.00001 0.00000 43 4XY 0.00155 -0.00010 0.00010 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00004 0.00109 45 4YZ 0.00001 0.00000 0.00002 -0.00042 -0.00012 46 4 O 1S 0.00028 0.00033 -0.00040 0.00000 0.00000 47 2S -0.00072 -0.00014 0.00095 0.00000 0.00000 48 2PX -0.00001 -0.00087 -0.00331 0.00000 0.00000 49 2PY -0.00475 -0.00187 -0.00060 0.00000 0.00000 50 2PZ 0.00000 0.00001 -0.00001 0.00455 -0.00018 51 3S 0.00148 -0.00044 -0.00163 0.00000 0.00000 52 3PX -0.00197 -0.00052 -0.00135 0.00000 0.00000 53 3PY -0.00312 -0.00109 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00001 -0.00001 0.00330 -0.00096 55 4XX 0.00002 -0.00005 0.00045 0.00000 0.00000 56 4YY -0.00003 0.00008 0.00004 0.00000 0.00000 57 4ZZ -0.00014 -0.00003 0.00006 0.00000 0.00000 58 4XY 0.00019 0.00000 0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00021 60 4YZ 0.00000 0.00000 0.00000 -0.00011 -0.00001 61 5 C 1S -0.00030 -0.00012 0.00052 0.00000 0.00000 62 2S 0.00097 0.00020 -0.00102 0.00000 0.00000 63 2PX -0.00098 -0.00028 0.00212 0.00000 0.00000 64 2PY 0.00177 0.00082 0.00131 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00042 -0.00141 66 3S 0.00209 -0.00001 -0.00161 0.00000 0.00000 67 3PX 0.00126 -0.00022 0.00004 0.00000 0.00000 68 3PY 0.00050 0.00019 0.00074 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00049 -0.00140 70 4XX -0.00013 0.00006 0.00043 0.00000 0.00000 71 4YY 0.00013 -0.00001 -0.00012 0.00000 0.00000 72 4ZZ -0.00010 -0.00005 -0.00013 0.00000 0.00000 73 4XY -0.00020 -0.00009 -0.00008 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00016 0.00006 76 6 O 1S -0.00165 -0.00104 -0.00102 0.00000 0.00000 77 2S 0.00355 0.00236 0.00207 0.00000 0.00000 78 2PX -0.00127 -0.00310 -0.00134 -0.00001 0.00000 79 2PY -0.00501 -0.00198 -0.00368 0.00000 0.00000 80 2PZ -0.00001 0.00002 -0.00001 0.00229 0.00187 81 3S 0.00088 0.00375 0.00475 0.00000 0.00000 82 3PX -0.00042 -0.00207 -0.00065 -0.00001 0.00001 83 3PY -0.00172 -0.00074 -0.00218 0.00000 0.00000 84 3PZ -0.00001 0.00001 0.00000 0.00165 0.00050 85 4XX -0.00010 -0.00020 -0.00025 0.00000 0.00000 86 4YY 0.00058 -0.00011 -0.00007 0.00000 0.00000 87 4ZZ -0.00002 -0.00003 -0.00007 0.00000 0.00000 88 4XY -0.00010 -0.00004 -0.00018 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00011 0.00009 90 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00021 91 7 C 1S -0.00043 -0.00002 0.00038 0.00000 0.00000 92 2S 0.00019 -0.00087 -0.00096 0.00000 0.00000 93 2PX 0.00053 0.00157 0.00103 0.00000 0.00000 94 2PY 0.00095 0.00111 0.00232 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00032 -0.00057 96 3S 0.00001 -0.00080 -0.00108 0.00001 0.00000 97 3PX -0.00028 0.00060 0.00036 0.00001 -0.00001 98 3PY 0.00115 0.00043 0.00104 0.00000 0.00000 99 3PZ -0.00001 0.00000 0.00000 -0.00009 -0.00049 100 4XX 0.00002 0.00005 -0.00002 0.00000 0.00000 101 4YY -0.00010 -0.00012 -0.00002 0.00000 0.00000 102 4ZZ 0.00012 0.00009 0.00005 0.00000 0.00000 103 4XY -0.00012 0.00000 -0.00013 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00006 105 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00006 106 8 H 1S 0.00394 -0.00065 0.00646 0.00006 0.00004 107 2S 0.00554 -0.00025 0.00572 0.00005 0.00007 108 9 H 1S -0.00276 -0.00021 -0.00266 -0.00466 -0.00139 109 2S -0.00419 0.00047 -0.00041 -0.00327 -0.00340 110 10 H 1S -0.00281 -0.00025 -0.00277 0.00459 0.00135 111 2S -0.00430 0.00045 -0.00046 0.00322 0.00333 112 11 H 1S 0.00032 0.00039 0.00009 0.00035 0.00029 113 2S 0.00003 0.00066 0.00038 0.00030 0.00039 114 12 H 1S 0.00022 -0.00049 0.00049 0.00000 0.00000 115 2S -0.00056 -0.00035 0.00067 0.00001 0.00000 116 13 H 1S 0.00033 0.00038 0.00010 -0.00035 -0.00029 117 2S 0.00004 0.00065 0.00039 -0.00031 -0.00038 118 14 H 1S -0.00014 -0.00023 -0.00124 -0.00014 -0.00054 119 2S -0.00109 -0.00030 -0.00053 -0.00070 0.00073 120 15 H 1S -0.00014 -0.00022 -0.00124 0.00014 0.00054 121 2S -0.00109 -0.00030 -0.00053 0.00070 -0.00073 122 16 H 1S -0.00026 0.00013 0.00156 0.00000 0.00000 123 2S -0.00152 0.00031 0.00240 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04937 32 2S -0.05719 0.31443 33 2PX 0.02017 -0.03498 0.30491 34 2PY -0.00154 0.00179 0.00496 0.43811 35 2PZ 0.00002 -0.00003 0.00001 -0.00006 0.43511 36 3S -0.15999 0.26423 -0.05497 0.00820 -0.00013 37 3PX 0.01735 -0.03459 0.10775 0.00444 0.00006 38 3PY -0.00314 0.00287 0.00864 0.17899 -0.00006 39 3PZ 0.00002 -0.00006 0.00004 -0.00019 0.18320 40 4XX -0.01556 -0.00501 0.02909 -0.00249 0.00001 41 4YY -0.01855 0.00032 -0.01381 -0.01634 -0.00059 42 4ZZ -0.01856 0.00000 -0.01290 0.01800 0.00058 43 4XY -0.00021 0.00053 -0.00333 -0.01663 -0.00003 44 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.01521 45 4YZ 0.00000 0.00000 -0.00002 -0.00068 0.02074 46 4 O 1S 0.00048 -0.00148 -0.00490 0.00050 -0.00001 47 2S -0.00148 0.00299 0.00884 0.00125 0.00002 48 2PX 0.00824 -0.02338 -0.04915 0.00048 -0.00001 49 2PY 0.00497 -0.01494 -0.02910 0.00107 0.00001 50 2PZ 0.00002 0.00001 -0.00001 0.00001 0.00630 51 3S 0.00180 0.00445 0.03005 -0.01113 0.00003 52 3PX 0.00477 -0.01525 -0.03624 0.00380 0.00001 53 3PY 0.00545 -0.01374 -0.03330 0.00300 0.00001 54 3PZ 0.00002 0.00001 -0.00001 0.00002 0.00721 55 4XX -0.00009 -0.00078 -0.00319 0.00000 0.00000 56 4YY -0.00053 0.00017 0.00017 0.00084 0.00000 57 4ZZ -0.00002 -0.00087 -0.00175 0.00080 0.00000 58 4XY -0.00031 0.00098 0.00168 -0.00031 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 C 1S 0.00074 -0.00188 -0.00398 -0.00005 0.00000 62 2S -0.00137 0.00324 0.00939 -0.00017 -0.00001 63 2PX 0.00134 -0.00327 -0.00870 -0.00057 0.00001 64 2PY 0.00024 0.00048 -0.00238 0.00294 -0.00002 65 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00231 66 3S -0.00255 0.00563 0.01252 -0.00189 -0.00001 67 3PX 0.00121 -0.00118 0.00497 -0.00719 -0.00001 68 3PY 0.00153 -0.00259 -0.00866 0.00169 -0.00001 69 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00563 70 4XX 0.00032 -0.00031 -0.00106 0.00028 0.00000 71 4YY 0.00026 -0.00046 -0.00080 0.00002 0.00000 72 4ZZ 0.00000 -0.00006 0.00034 -0.00011 0.00000 73 4XY 0.00029 -0.00089 -0.00171 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 76 6 O 1S -0.00197 0.00476 0.00174 0.00586 -0.00005 77 2S 0.00437 -0.00992 -0.00155 -0.01355 0.00014 78 2PX -0.00506 0.01006 -0.01261 0.02067 -0.00025 79 2PY -0.00460 0.01225 0.01179 0.00574 -0.00006 80 2PZ -0.00005 -0.00003 -0.00004 0.00023 -0.01551 81 3S 0.00739 -0.01921 -0.01817 -0.01886 0.00021 82 3PX -0.00299 0.00579 -0.01155 0.01377 -0.00019 83 3PY -0.00311 0.00620 0.01020 0.00404 0.00007 84 3PZ -0.00002 -0.00003 -0.00002 0.00017 -0.00749 85 4XX -0.00064 0.00156 0.00160 0.00195 -0.00001 86 4YY 0.00025 -0.00032 0.00099 -0.00155 0.00001 87 4ZZ -0.00012 0.00020 0.00085 -0.00017 0.00001 88 4XY -0.00015 0.00016 -0.00076 0.00148 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00143 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00034 91 7 C 1S 0.00074 -0.00137 -0.00046 -0.00129 0.00003 92 2S -0.00188 0.00325 0.00205 0.00260 -0.00005 93 2PX 0.00194 -0.00485 0.00131 -0.00522 0.00007 94 2PY 0.00347 -0.00806 -0.00341 -0.00708 0.00011 95 2PZ 0.00001 0.00000 -0.00001 -0.00002 0.00231 96 3S -0.00196 0.00616 0.00374 0.00523 -0.00012 97 3PX 0.00107 -0.00235 -0.00131 0.00062 0.00006 98 3PY 0.00078 -0.00341 0.00348 -0.00735 0.00010 99 3PZ 0.00001 -0.00002 -0.00006 0.00002 0.00106 100 4XX 0.00009 -0.00010 0.00075 -0.00096 0.00000 101 4YY -0.00013 0.00040 -0.00060 0.00098 -0.00001 102 4ZZ 0.00009 -0.00024 0.00040 -0.00054 0.00001 103 4XY -0.00013 0.00052 0.00075 -0.00024 0.00000 104 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00058 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00072 106 8 H 1S -0.05625 0.11235 -0.08646 -0.26036 -0.00291 107 2S -0.01172 0.03301 -0.05713 -0.22471 -0.00249 108 9 H 1S -0.05573 0.11033 -0.07314 0.13273 0.22759 109 2S -0.00905 0.02714 -0.05206 0.11118 0.19572 110 10 H 1S -0.05574 0.11032 -0.07295 0.13783 -0.22467 111 2S -0.00900 0.02700 -0.05194 0.11529 -0.19306 112 11 H 1S 0.00027 -0.00104 0.00195 -0.00244 -0.00220 113 2S 0.00127 -0.00281 -0.00035 -0.00475 -0.00349 114 12 H 1S 0.00023 -0.00090 -0.00360 0.00172 -0.00004 115 2S 0.00093 -0.00219 -0.00878 0.00576 -0.00007 116 13 H 1S 0.00028 -0.00103 0.00190 -0.00245 0.00227 117 2S 0.00127 -0.00275 -0.00034 -0.00474 0.00360 118 14 H 1S -0.00036 0.00046 0.00303 -0.00089 -0.00033 119 2S 0.00144 -0.00365 -0.00643 0.00066 -0.00714 120 15 H 1S -0.00035 0.00047 0.00303 -0.00088 0.00033 121 2S 0.00145 -0.00363 -0.00640 0.00063 0.00715 122 16 H 1S 0.00008 0.00038 -0.00092 0.00072 0.00000 123 2S -0.00009 0.00018 -0.00703 0.00556 0.00001 36 37 38 39 40 36 3S 0.23995 37 3PX -0.03560 0.04249 38 3PY 0.00424 0.00478 0.07570 39 3PZ -0.00016 0.00009 -0.00009 0.08004 40 4XX -0.00702 0.00962 -0.00025 0.00001 0.00327 41 4YY 0.00246 -0.00460 -0.00679 -0.00023 -0.00113 42 4ZZ 0.00266 -0.00425 0.00700 0.00023 -0.00127 43 4XY 0.00149 -0.00140 -0.00576 -0.00001 -0.00012 44 4XZ 0.00000 0.00000 -0.00001 -0.00471 0.00000 45 4YZ -0.00001 -0.00001 -0.00027 0.00837 0.00000 46 4 O 1S 0.00104 -0.00130 -0.00014 -0.00002 -0.00008 47 2S -0.00592 -0.00061 -0.00115 0.00004 0.00015 48 2PX -0.01994 -0.01932 0.01052 -0.00006 0.00042 49 2PY -0.01924 -0.00902 0.00852 0.00007 -0.00071 50 2PZ -0.00032 0.00002 -0.00032 -0.00866 0.00001 51 3S -0.00698 0.00995 0.00237 0.00014 0.00255 52 3PX -0.01373 -0.01378 0.00657 -0.00002 -0.00077 53 3PY -0.01607 -0.01125 0.00660 0.00004 -0.00144 54 3PZ -0.00025 0.00002 -0.00025 -0.00540 0.00001 55 4XX -0.00088 -0.00166 -0.00081 -0.00001 -0.00024 56 4YY 0.00058 -0.00002 -0.00018 -0.00001 -0.00004 57 4ZZ -0.00080 -0.00067 0.00031 0.00000 -0.00008 58 4XY 0.00070 0.00053 -0.00021 0.00000 0.00004 59 4XZ 0.00000 0.00000 0.00000 0.00047 0.00000 60 4YZ 0.00001 0.00000 0.00001 0.00017 0.00000 61 5 C 1S -0.00195 -0.00120 0.00054 0.00002 -0.00018 62 2S 0.00614 0.00412 -0.00033 -0.00003 0.00067 63 2PX -0.00638 -0.00405 -0.00221 0.00004 -0.00042 64 2PY 0.00063 -0.00506 -0.00459 -0.00007 0.00011 65 2PZ 0.00005 0.00000 0.00000 0.00106 0.00000 66 3S 0.00970 0.00520 0.00005 -0.00005 0.00100 67 3PX -0.00036 0.00137 -0.00292 -0.00001 0.00058 68 3PY -0.00221 -0.00485 -0.00133 -0.00003 -0.00033 69 3PZ 0.00000 0.00000 -0.00003 0.00099 0.00000 70 4XX -0.00059 -0.00046 -0.00065 0.00000 -0.00021 71 4YY -0.00055 -0.00060 0.00021 0.00000 0.00006 72 4ZZ 0.00011 0.00036 0.00026 0.00000 0.00002 73 4XY -0.00074 -0.00042 0.00043 0.00000 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 75 4YZ -0.00002 0.00000 -0.00001 -0.00032 0.00000 76 6 O 1S 0.00588 -0.00524 -0.00202 -0.00020 0.00008 77 2S -0.01316 0.01208 0.00298 0.00039 0.00000 78 2PX 0.03695 -0.02732 -0.01905 -0.00099 -0.00002 79 2PY 0.00118 -0.00416 0.01008 -0.00005 0.00017 80 2PZ 0.00070 -0.00016 0.00113 -0.03234 -0.00002 81 3S -0.02974 0.01195 0.00361 0.00065 -0.00192 82 3PX 0.02359 -0.01972 -0.01298 -0.00067 -0.00025 83 3PY 0.00031 0.00136 0.00750 0.00006 0.00055 84 3PZ 0.00051 -0.00011 0.00082 -0.02266 -0.00002 85 4XX 0.00280 -0.00068 -0.00049 -0.00005 0.00015 86 4YY -0.00062 0.00024 -0.00002 0.00000 0.00023 87 4ZZ -0.00001 0.00028 0.00009 0.00001 0.00007 88 4XY -0.00020 -0.00033 0.00129 0.00001 -0.00006 89 4XZ 0.00002 -0.00001 0.00004 -0.00146 0.00000 90 4YZ -0.00001 0.00000 -0.00001 0.00028 0.00000 91 7 C 1S -0.00255 0.00072 -0.00181 0.00002 0.00006 92 2S 0.00564 -0.00165 0.00232 -0.00008 0.00024 93 2PX -0.00790 0.00938 0.00465 0.00028 -0.00014 94 2PY -0.00991 0.00612 -0.00272 0.00023 -0.00041 95 2PZ -0.00012 0.00002 -0.00018 0.00563 0.00000 96 3S 0.00971 -0.00173 0.00143 -0.00016 0.00000 97 3PX -0.00256 0.00271 0.00214 0.00008 -0.00016 98 3PY -0.00454 0.00408 -0.00268 0.00013 0.00038 99 3PZ -0.00003 -0.00002 0.00001 0.00099 0.00000 100 4XX -0.00096 0.00073 0.00047 0.00002 0.00003 101 4YY 0.00152 -0.00118 -0.00097 -0.00005 -0.00001 102 4ZZ -0.00047 0.00070 0.00026 0.00003 0.00003 103 4XY 0.00013 0.00017 0.00037 0.00001 0.00002 104 4XZ -0.00002 0.00000 -0.00005 0.00123 0.00000 105 4YZ -0.00003 0.00001 -0.00003 0.00123 0.00000 106 8 H 1S 0.10026 -0.03976 -0.10497 -0.00113 -0.00661 107 2S 0.03015 -0.02321 -0.08794 -0.00090 -0.00362 108 9 H 1S 0.10067 -0.03225 0.05268 0.09245 -0.00818 109 2S 0.02419 -0.01894 0.04311 0.07481 -0.00567 110 10 H 1S 0.10077 -0.03219 0.05475 -0.09138 -0.00821 111 2S 0.02399 -0.01881 0.04466 -0.07375 -0.00571 112 11 H 1S -0.00238 0.00400 0.00327 -0.00532 0.00004 113 2S -0.00611 0.00443 0.00342 -0.00688 -0.00018 114 12 H 1S 0.00240 -0.00312 -0.00368 -0.00016 -0.00015 115 2S 0.00170 -0.00507 -0.00330 -0.00022 -0.00053 116 13 H 1S -0.00254 0.00397 0.00281 0.00562 0.00005 117 2S -0.00630 0.00442 0.00276 0.00735 -0.00017 118 14 H 1S 0.00203 0.00278 0.00225 0.00087 0.00023 119 2S -0.00392 -0.00123 0.00284 0.00068 -0.00021 120 15 H 1S 0.00192 0.00279 0.00218 -0.00087 0.00023 121 2S -0.00405 -0.00122 0.00272 -0.00065 -0.00020 122 16 H 1S -0.00085 -0.00086 -0.00268 0.00001 -0.00028 123 2S -0.00312 -0.00291 -0.00148 0.00004 -0.00103 41 42 43 44 45 41 4YY 0.00144 42 4ZZ 0.00010 0.00149 43 4XY 0.00084 -0.00059 0.00197 44 4XZ 0.00003 -0.00003 0.00000 0.00190 45 4YZ 0.00000 0.00000 0.00003 -0.00095 0.00104 46 4 O 1S 0.00014 0.00036 -0.00020 0.00000 0.00000 47 2S -0.00006 -0.00035 -0.00006 0.00000 0.00000 48 2PX 0.00037 0.00034 0.00204 0.00000 0.00000 49 2PY 0.00021 -0.00023 0.00138 0.00000 0.00000 50 2PZ -0.00001 0.00003 0.00000 -0.00441 0.00106 51 3S -0.00021 -0.00229 0.00312 0.00000 0.00003 52 3PX 0.00031 0.00068 0.00013 0.00000 -0.00001 53 3PY 0.00059 0.00051 0.00088 0.00000 0.00000 54 3PZ -0.00001 0.00003 0.00000 -0.00413 0.00096 55 4XX 0.00012 0.00016 -0.00002 0.00000 0.00000 56 4YY -0.00004 0.00009 -0.00027 0.00000 0.00000 57 4ZZ 0.00000 0.00009 -0.00008 0.00000 0.00000 58 4XY 0.00000 -0.00002 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 61 5 C 1S 0.00013 0.00009 -0.00004 0.00000 0.00000 62 2S -0.00037 -0.00024 -0.00001 0.00000 0.00000 63 2PX 0.00033 0.00027 -0.00042 0.00000 0.00000 64 2PY 0.00002 0.00062 -0.00145 0.00000 -0.00001 65 2PZ -0.00001 0.00000 0.00000 -0.00091 0.00014 66 3S -0.00044 -0.00047 0.00117 0.00000 0.00001 67 3PX 0.00008 -0.00057 0.00130 0.00000 0.00001 68 3PY 0.00019 0.00048 -0.00045 0.00000 0.00000 69 3PZ -0.00001 0.00001 0.00000 -0.00168 0.00045 70 4XX 0.00008 0.00013 -0.00024 0.00000 0.00000 71 4YY -0.00001 -0.00001 0.00010 0.00000 0.00000 72 4ZZ -0.00003 -0.00004 0.00007 0.00000 0.00000 73 4XY 0.00001 0.00000 0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00004 76 6 O 1S -0.00099 0.00021 0.00041 0.00001 -0.00001 77 2S 0.00223 -0.00061 -0.00066 -0.00001 0.00003 78 2PX -0.00442 0.00135 -0.00293 0.00002 -0.00006 79 2PY -0.00223 0.00006 0.00143 0.00000 -0.00001 80 2PZ -0.00002 0.00001 -0.00002 -0.00212 0.00204 81 3S 0.00407 0.00014 -0.00296 -0.00001 0.00003 82 3PX -0.00273 0.00108 -0.00160 0.00002 -0.00004 83 3PY -0.00106 -0.00017 0.00099 -0.00001 0.00000 84 3PZ -0.00002 0.00001 -0.00002 -0.00257 0.00179 85 4XX -0.00037 0.00001 -0.00015 0.00000 0.00000 86 4YY 0.00004 -0.00016 0.00056 0.00000 0.00000 87 4ZZ -0.00002 -0.00005 0.00008 0.00000 0.00000 88 4XY -0.00006 0.00009 0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00002 90 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00001 91 7 C 1S 0.00052 0.00000 -0.00012 0.00000 0.00001 92 2S -0.00101 -0.00006 0.00052 0.00000 -0.00001 93 2PX 0.00133 -0.00026 -0.00025 -0.00001 0.00001 94 2PY 0.00187 -0.00024 -0.00069 -0.00001 0.00002 95 2PZ 0.00000 0.00000 0.00000 0.00021 -0.00029 96 3S -0.00113 0.00012 0.00035 0.00000 -0.00001 97 3PX 0.00031 0.00005 -0.00070 -0.00002 0.00000 98 3PY 0.00076 -0.00044 0.00008 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00033 0.00006 100 4XX 0.00009 -0.00007 0.00015 0.00000 0.00000 101 4YY -0.00019 0.00006 -0.00023 0.00000 0.00000 102 4ZZ 0.00009 -0.00004 0.00007 0.00000 0.00000 103 4XY -0.00006 -0.00002 0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00009 -0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00006 106 8 H 1S 0.01352 -0.00742 0.01330 0.00015 0.00027 107 2S 0.01110 -0.00719 0.01313 0.00016 0.00023 108 9 H 1S -0.00210 0.00877 -0.00534 -0.01047 0.01108 109 2S -0.00225 0.00704 -0.00641 -0.01193 0.01013 110 10 H 1S -0.00166 0.00835 -0.00555 0.01031 -0.01136 111 2S -0.00184 0.00665 -0.00664 0.01176 -0.01036 112 11 H 1S 0.00032 -0.00020 0.00026 -0.00043 0.00034 113 2S 0.00081 -0.00021 0.00027 -0.00037 0.00043 114 12 H 1S -0.00017 0.00012 -0.00048 0.00000 0.00000 115 2S -0.00017 0.00046 -0.00125 -0.00001 -0.00001 116 13 H 1S 0.00032 -0.00020 0.00026 0.00043 -0.00034 117 2S 0.00080 -0.00021 0.00025 0.00039 -0.00042 118 14 H 1S -0.00016 -0.00032 0.00068 0.00009 -0.00007 119 2S 0.00007 -0.00002 0.00019 0.00214 -0.00071 120 15 H 1S -0.00016 -0.00031 0.00068 -0.00009 0.00008 121 2S 0.00004 0.00001 0.00019 -0.00214 0.00070 122 16 H 1S 0.00013 0.00029 -0.00082 0.00000 0.00000 123 2S 0.00029 0.00083 -0.00196 0.00000 -0.00001 46 47 48 49 50 46 4 O 1S 2.07283 47 2S -0.17329 0.49218 48 2PX -0.01489 0.03228 0.65538 49 2PY -0.03198 0.05586 0.08873 0.63123 50 2PZ -0.00003 0.00006 0.00001 -0.00004 0.76340 51 3S -0.21501 0.53122 0.12765 0.18763 0.00016 52 3PX -0.02344 0.04844 0.35022 0.11776 0.00004 53 3PY -0.02180 0.04345 0.10414 0.37173 -0.00006 54 3PZ -0.00002 0.00005 0.00000 -0.00006 0.54496 55 4XX -0.01722 0.00018 -0.01682 -0.00135 0.00000 56 4YY -0.01585 -0.00284 0.00206 -0.02788 0.00001 57 4ZZ -0.01356 -0.00741 0.00273 0.00413 -0.00003 58 4XY 0.00426 -0.00878 -0.02161 -0.01362 0.00000 59 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.01920 60 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.01964 61 5 C 1S 0.00497 -0.00942 -0.02472 0.06132 0.00003 62 2S -0.00551 0.00932 0.04943 -0.12816 -0.00005 63 2PX 0.01915 -0.04434 -0.06181 0.14394 0.00006 64 2PY -0.03360 0.08513 0.11818 -0.29202 -0.00013 65 2PZ -0.00001 0.00003 0.00005 -0.00013 0.00072 66 3S 0.02332 -0.06082 0.02216 -0.10952 -0.00006 67 3PX 0.00016 -0.00160 -0.01059 0.06261 0.00002 68 3PY -0.00223 0.00565 0.05614 -0.08752 -0.00008 69 3PZ 0.00000 0.00000 0.00001 -0.00006 0.04081 70 4XX 0.00241 -0.00480 -0.02366 -0.00691 -0.00001 71 4YY -0.00692 0.01740 0.02533 -0.00963 -0.00003 72 4ZZ 0.00286 -0.00673 -0.00477 0.01508 0.00003 73 4XY 0.00432 -0.01101 0.00660 0.02673 0.00001 74 4XZ 0.00000 -0.00001 0.00000 0.00001 -0.01146 75 4YZ -0.00001 0.00001 0.00001 -0.00003 0.03072 76 6 O 1S -0.00197 0.00521 -0.00294 0.00980 -0.00001 77 2S 0.00269 -0.00659 0.01052 -0.01366 0.00004 78 2PX 0.02164 -0.04209 0.04422 -0.03788 -0.00006 79 2PY -0.00987 0.02308 -0.02505 0.02155 -0.00001 80 2PZ 0.00003 -0.00008 -0.00002 -0.00006 -0.08627 81 3S 0.01070 -0.02279 -0.02066 -0.07728 0.00001 82 3PX 0.01709 -0.03105 0.02524 -0.05254 -0.00019 83 3PY -0.00375 0.00921 0.00508 0.01863 0.00013 84 3PZ 0.00006 -0.00013 -0.00009 -0.00019 -0.08205 85 4XX -0.00057 0.00130 0.00023 0.00174 -0.00001 86 4YY -0.00145 0.00301 0.00055 0.00701 0.00000 87 4ZZ -0.00104 0.00236 -0.00017 0.00368 0.00001 88 4XY 0.00115 -0.00243 0.00535 -0.00073 0.00001 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00047 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00291 91 7 C 1S -0.00197 0.00437 -0.00145 0.00668 -0.00005 92 2S 0.00476 -0.00992 0.00558 -0.01483 -0.00002 93 2PX 0.00421 -0.01096 -0.01290 -0.02051 0.00021 94 2PY -0.00443 0.00812 -0.01161 0.00602 -0.00008 95 2PZ -0.00005 0.00012 0.00007 0.00022 -0.01552 96 3S 0.00588 -0.01316 -0.01747 -0.03263 0.00066 97 3PX 0.00087 -0.00347 0.01079 -0.00295 0.00096 98 3PY 0.00554 -0.01194 -0.01782 -0.02801 -0.00040 99 3PZ -0.00018 0.00035 0.00042 0.00081 -0.03234 100 4XX -0.00103 0.00217 -0.00178 0.00233 -0.00001 101 4YY 0.00013 0.00006 0.00222 0.00255 -0.00004 102 4ZZ 0.00021 -0.00061 -0.00062 -0.00120 0.00001 103 4XY 0.00033 -0.00079 -0.00141 -0.00342 0.00001 104 4XZ -0.00001 0.00003 0.00002 0.00005 0.00282 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00082 106 8 H 1S 0.00005 -0.00192 0.00743 0.00409 -0.00016 107 2S -0.00103 -0.00083 0.01973 0.01675 -0.00047 108 9 H 1S 0.00090 -0.00054 0.00089 0.00017 0.01371 109 2S 0.00094 -0.00095 0.00650 0.00691 0.01610 110 10 H 1S 0.00091 -0.00053 0.00081 0.00014 -0.01351 111 2S 0.00094 -0.00090 0.00622 0.00689 -0.01531 112 11 H 1S 0.00241 -0.00584 -0.00601 -0.01116 -0.00283 113 2S -0.00341 0.00694 -0.00167 0.00964 -0.04490 114 12 H 1S -0.00139 0.00345 0.00767 0.00974 -0.00009 115 2S -0.00531 0.01146 0.02400 0.03269 0.00016 116 13 H 1S 0.00235 -0.00569 -0.00589 -0.01099 0.00279 117 2S -0.00320 0.00661 -0.00204 0.00880 0.04405 118 14 H 1S 0.00388 -0.01249 0.01066 0.04459 -0.05830 119 2S -0.00436 0.00709 0.03541 0.08691 -0.11988 120 15 H 1S 0.00388 -0.01249 0.01061 0.04452 0.05837 121 2S -0.00436 0.00710 0.03529 0.08676 0.12000 122 16 H 1S 0.01196 -0.02667 -0.06144 -0.00750 -0.00003 123 2S 0.01054 -0.02186 -0.09600 -0.00930 -0.00006 51 52 53 54 55 51 3S 0.62988 52 3PX 0.11123 0.19940 53 3PY 0.12617 0.09780 0.22452 54 3PZ 0.00013 0.00003 -0.00006 0.39245 55 4XX -0.00417 -0.00932 -0.00213 0.00000 0.00121 56 4YY -0.00906 -0.00153 -0.01574 0.00001 -0.00002 57 4ZZ -0.00698 0.00166 0.00256 -0.00002 0.00012 58 4XY -0.01325 -0.01283 -0.00949 0.00000 0.00032 59 4XZ -0.00001 -0.00001 0.00000 -0.01367 0.00000 60 4YZ -0.00001 0.00000 -0.00001 -0.01341 0.00000 61 5 C 1S 0.01070 -0.00520 0.03257 0.00002 0.00009 62 2S -0.02887 0.01079 -0.06736 -0.00003 -0.00099 63 2PX -0.04641 -0.04117 0.06997 0.00004 0.01217 64 2PY 0.04398 0.02359 -0.16267 -0.00007 0.00236 65 2PZ 0.00004 0.00000 -0.00006 -0.02866 0.00000 66 3S -0.09715 -0.00549 -0.06066 -0.00004 -0.00072 67 3PX 0.00334 -0.00943 0.03117 0.00001 0.00460 68 3PY -0.00620 0.01591 -0.04779 -0.00005 0.00090 69 3PZ 0.00001 -0.00001 -0.00003 0.01780 0.00000 70 4XX -0.01096 -0.01451 -0.00626 -0.00001 0.00135 71 4YY 0.02038 0.01339 -0.00315 -0.00002 -0.00083 72 4ZZ -0.00441 -0.00024 0.00855 0.00003 -0.00033 73 4XY -0.00648 0.00574 0.01580 0.00001 -0.00014 74 4XZ -0.00001 0.00000 0.00001 -0.00741 0.00000 75 4YZ 0.00001 0.00001 -0.00002 0.02353 0.00000 76 6 O 1S -0.00279 0.00214 0.00589 -0.00001 -0.00029 77 2S 0.00831 0.00022 -0.00789 0.00003 0.00065 78 2PX -0.12679 0.02657 -0.02622 -0.00005 0.00721 79 2PY 0.03312 -0.00272 0.01793 -0.00002 -0.00176 80 2PZ -0.00015 -0.00003 -0.00004 -0.08371 0.00000 81 3S -0.01415 -0.02331 -0.04396 0.00001 0.00015 82 3PX -0.09223 0.01183 -0.03310 -0.00015 0.00495 83 3PY 0.02242 0.00741 0.01429 0.00009 -0.00177 84 3PZ -0.00023 -0.00008 -0.00012 -0.07392 0.00000 85 4XX -0.00218 0.00091 0.00054 -0.00001 0.00032 86 4YY 0.00595 0.00060 0.00414 0.00000 0.00007 87 4ZZ 0.00375 0.00039 0.00217 0.00001 -0.00010 88 4XY -0.00137 0.00282 0.00029 0.00001 -0.00030 89 4XZ -0.00001 0.00000 0.00000 -0.00039 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00167 0.00000 91 7 C 1S 0.00739 -0.00120 0.00415 -0.00002 0.00014 92 2S -0.01922 0.00248 -0.00811 -0.00003 0.00003 93 2PX -0.00727 -0.01022 -0.01454 0.00016 -0.00240 94 2PY 0.02515 -0.01096 0.00273 -0.00005 -0.00059 95 2PZ 0.00021 0.00013 0.00012 -0.00749 0.00000 96 3S -0.02976 -0.01153 -0.02061 0.00047 0.00038 97 3PX -0.00287 0.00573 -0.00172 0.00070 -0.00108 98 3PY -0.01215 -0.01604 -0.01794 -0.00029 0.00033 99 3PZ 0.00060 0.00036 0.00051 -0.02267 -0.00001 100 4XX 0.00479 -0.00076 0.00149 -0.00001 -0.00019 101 4YY -0.00264 0.00181 0.00135 -0.00003 0.00043 102 4ZZ 0.00014 -0.00069 -0.00084 0.00001 -0.00018 103 4XY -0.00152 -0.00075 -0.00193 0.00001 -0.00002 104 4XZ 0.00004 0.00002 0.00003 0.00283 0.00000 105 4YZ 0.00000 0.00000 -0.00001 0.00133 0.00000 106 8 H 1S 0.00700 0.00157 0.00318 -0.00016 0.00031 107 2S 0.01678 0.00817 0.01190 -0.00041 -0.00024 108 9 H 1S -0.01080 0.00345 0.00252 0.01263 0.00048 109 2S -0.01100 0.00795 0.00760 0.01468 0.00055 110 10 H 1S -0.01101 0.00347 0.00253 -0.01244 0.00047 111 2S -0.01116 0.00789 0.00762 -0.01401 0.00054 112 11 H 1S -0.00427 -0.00474 -0.00717 -0.00548 -0.00114 113 2S 0.01853 -0.00011 0.00603 -0.03736 -0.00149 114 12 H 1S 0.00271 0.00364 0.00621 -0.00011 0.00112 115 2S 0.01332 0.01607 0.02059 0.00006 0.00098 116 13 H 1S -0.00412 -0.00461 -0.00708 0.00549 -0.00111 117 2S 0.01779 -0.00035 0.00546 0.03679 -0.00144 118 14 H 1S -0.00567 0.01636 0.03008 -0.05705 -0.00367 119 2S 0.02894 0.03452 0.05616 -0.09987 -0.00363 120 15 H 1S -0.00570 0.01633 0.03001 0.05711 -0.00367 121 2S 0.02893 0.03444 0.05603 0.09997 -0.00363 122 16 H 1S -0.05693 -0.04934 -0.01371 -0.00003 0.00883 123 2S -0.05100 -0.06368 -0.01650 -0.00005 0.00865 56 57 58 59 60 56 4YY 0.00176 57 4ZZ -0.00003 0.00033 58 4XY 0.00034 -0.00002 0.00127 59 4XZ 0.00000 0.00000 0.00000 0.00059 60 4YZ 0.00000 0.00000 0.00000 0.00041 0.00071 61 5 C 1S -0.00765 0.00155 0.00277 0.00000 -0.00001 62 2S 0.01310 -0.00267 -0.00419 0.00000 0.00001 63 2PX -0.01098 0.00108 -0.00615 0.00000 -0.00001 64 2PY 0.00923 -0.00219 -0.00134 0.00000 0.00001 65 2PZ 0.00001 -0.00001 0.00000 0.00401 -0.00929 66 3S 0.01113 -0.00143 -0.00187 0.00000 0.00001 67 3PX -0.00458 0.00006 -0.00343 0.00000 0.00000 68 3PY 0.00220 -0.00004 -0.00067 0.00000 0.00001 69 3PZ 0.00000 -0.00001 0.00000 0.00088 -0.00493 70 4XX -0.00017 -0.00005 0.00051 0.00000 0.00000 71 4YY 0.00056 -0.00019 -0.00060 0.00000 0.00000 72 4ZZ -0.00037 0.00016 0.00015 0.00000 0.00000 73 4XY -0.00094 0.00034 -0.00062 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00021 0.00052 75 4YZ 0.00000 0.00000 0.00000 -0.00099 -0.00029 76 6 O 1S -0.00019 0.00033 0.00072 0.00000 0.00000 77 2S 0.00056 -0.00014 -0.00180 0.00000 0.00000 78 2PX 0.00686 0.00206 -0.00401 0.00000 0.00001 79 2PY -0.00229 0.00018 0.00567 0.00000 0.00000 80 2PZ 0.00001 0.00000 0.00000 -0.00212 0.00403 81 3S 0.00240 -0.00043 0.00102 0.00000 0.00000 82 3PX 0.00548 0.00121 -0.00187 0.00000 0.00001 83 3PY -0.00147 0.00009 0.00205 0.00000 0.00000 84 3PZ 0.00001 0.00000 0.00001 -0.00082 0.00333 85 4XX 0.00018 0.00005 -0.00022 0.00000 0.00000 86 4YY -0.00045 -0.00002 -0.00010 0.00000 0.00000 87 4ZZ -0.00021 -0.00003 -0.00002 0.00000 0.00000 88 4XY 0.00004 0.00007 0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00017 0.00007 91 7 C 1S -0.00053 -0.00012 -0.00037 0.00000 0.00000 92 2S 0.00121 0.00020 0.00086 0.00000 0.00000 93 2PX 0.00146 -0.00057 0.00053 -0.00001 -0.00001 94 2PY -0.00186 -0.00065 -0.00110 0.00000 0.00000 95 2PZ -0.00001 0.00001 -0.00001 0.00101 0.00107 96 3S 0.00180 -0.00001 0.00181 -0.00002 -0.00001 97 3PX 0.00087 -0.00006 -0.00062 -0.00002 -0.00002 98 3PY 0.00031 -0.00029 0.00069 0.00001 0.00001 99 3PZ -0.00003 0.00001 -0.00003 0.00097 0.00113 100 4XX -0.00027 -0.00006 0.00016 0.00000 0.00000 101 4YY 0.00008 0.00011 -0.00035 0.00000 0.00000 102 4ZZ 0.00004 -0.00005 0.00004 0.00000 0.00000 103 4XY 0.00018 0.00001 0.00028 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00008 105 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00008 106 8 H 1S -0.00096 -0.00049 0.00031 -0.00001 0.00000 107 2S -0.00164 -0.00035 0.00005 0.00000 0.00001 108 9 H 1S 0.00049 0.00038 -0.00021 0.00043 -0.00016 109 2S 0.00039 0.00065 -0.00062 0.00049 -0.00008 110 10 H 1S 0.00050 0.00039 -0.00021 -0.00042 0.00016 111 2S 0.00040 0.00066 -0.00063 -0.00049 0.00006 112 11 H 1S 0.00064 -0.00023 0.00073 -0.00053 -0.00016 113 2S -0.00062 -0.00031 0.00021 0.00030 0.00097 114 12 H 1S -0.00080 0.00013 -0.00120 0.00000 0.00000 115 2S -0.00122 0.00031 -0.00260 -0.00001 0.00000 116 13 H 1S 0.00063 -0.00022 0.00071 0.00054 0.00015 117 2S -0.00059 -0.00030 0.00021 -0.00027 -0.00096 118 14 H 1S 0.00271 -0.00023 -0.00095 0.00350 -0.00332 119 2S -0.00110 0.00046 -0.00166 0.00453 -0.00113 120 15 H 1S 0.00270 -0.00023 -0.00095 -0.00351 0.00332 121 2S -0.00110 0.00046 -0.00166 -0.00454 0.00113 122 16 H 1S -0.00079 -0.00065 -0.00331 0.00000 0.00000 123 2S -0.00229 -0.00025 -0.00049 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.04937 62 2S -0.05719 0.31442 63 2PX -0.00877 0.01596 0.40903 64 2PY 0.01823 -0.03118 0.05525 0.33398 65 2PZ 0.00001 -0.00001 0.00002 -0.00005 0.43511 66 3S -0.15999 0.26422 0.02043 -0.05169 -0.00001 67 3PX -0.00596 0.01483 0.16682 0.02552 0.00001 68 3PY 0.01660 -0.03138 0.02970 0.11992 -0.00003 69 3PZ 0.00001 -0.00001 0.00001 -0.00004 0.18319 70 4XX -0.01796 -0.00062 0.02474 0.00788 0.00002 71 4YY -0.01616 -0.00407 -0.01607 0.01478 0.00003 72 4ZZ -0.01856 0.00000 -0.00913 -0.02018 -0.00005 73 4XY -0.00139 0.00240 0.00873 -0.01782 0.00001 74 4XZ 0.00000 0.00000 0.00003 0.00001 -0.01034 75 4YZ 0.00000 0.00000 0.00001 0.00003 -0.02356 76 6 O 1S 0.00048 -0.00148 0.00203 -0.00449 0.00000 77 2S -0.00148 0.00299 -0.00550 0.00702 0.00000 78 2PX -0.00843 0.02463 -0.02391 0.04368 0.00001 79 2PY 0.00465 -0.01280 0.01414 -0.02420 -0.00001 80 2PZ -0.00002 0.00003 -0.00004 0.00007 0.00630 81 3S 0.00180 0.00446 -0.00540 0.03159 0.00002 82 3PX -0.00711 0.01952 -0.01961 0.04290 0.00004 83 3PY 0.00141 -0.00635 0.00584 -0.01368 -0.00003 84 3PZ -0.00001 0.00003 -0.00004 0.00011 0.00720 85 4XX -0.00066 0.00066 -0.00065 0.00031 0.00000 86 4YY 0.00004 -0.00128 0.00143 -0.00335 0.00000 87 4ZZ -0.00002 -0.00087 0.00018 -0.00192 0.00000 88 4XY -0.00007 -0.00002 -0.00092 0.00044 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00034 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00057 91 7 C 1S 0.00074 -0.00188 0.00204 -0.00342 0.00000 92 2S -0.00137 0.00324 -0.00456 0.00822 0.00001 93 2PX -0.00088 0.00122 -0.00125 0.00669 -0.00001 94 2PY 0.00104 -0.00307 0.00488 -0.00452 0.00001 95 2PZ 0.00002 -0.00004 0.00005 -0.00011 0.00231 96 3S -0.00256 0.00564 -0.00464 0.01181 -0.00009 97 3PX -0.00193 0.00284 -0.00436 0.00328 -0.00015 98 3PY 0.00029 0.00027 0.00182 0.01101 0.00007 99 3PZ 0.00002 -0.00007 0.00004 -0.00033 0.00563 100 4XX 0.00049 -0.00109 0.00100 -0.00190 0.00000 101 4YY 0.00009 0.00032 -0.00033 0.00014 0.00000 102 4ZZ 0.00000 -0.00006 -0.00008 0.00035 0.00000 103 4XY -0.00017 0.00037 -0.00038 0.00093 0.00000 104 4XZ 0.00001 -0.00001 0.00001 -0.00002 -0.00036 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 106 8 H 1S 0.00023 -0.00090 0.00031 -0.00397 -0.00003 107 2S 0.00094 -0.00219 -0.00059 -0.01047 -0.00005 108 9 H 1S 0.00028 -0.00103 0.00115 0.00284 0.00224 109 2S 0.00125 -0.00275 0.00421 0.00204 0.00354 110 10 H 1S 0.00028 -0.00103 0.00116 0.00293 -0.00222 111 2S 0.00129 -0.00280 0.00434 0.00210 -0.00354 112 11 H 1S -0.00036 0.00047 -0.00077 0.00309 0.00034 113 2S 0.00145 -0.00369 0.00265 -0.00608 0.00723 114 12 H 1S 0.00008 0.00038 -0.00016 -0.00116 0.00000 115 2S -0.00009 0.00018 -0.00129 -0.00888 -0.00005 116 13 H 1S -0.00035 0.00047 -0.00073 0.00305 -0.00032 117 2S 0.00144 -0.00360 0.00264 -0.00569 -0.00706 118 14 H 1S -0.05574 0.11032 -0.08065 -0.13110 0.22602 119 2S -0.00902 0.02706 -0.07210 -0.10182 0.19431 120 15 H 1S -0.05573 0.11032 -0.08045 -0.13080 -0.22627 121 2S -0.00902 0.02707 -0.07193 -0.10158 -0.19452 122 16 H 1S -0.05625 0.11235 0.26869 0.05548 0.00015 123 2S -0.01172 0.03302 0.22314 0.06302 0.00014 66 67 68 69 70 66 3S 0.23994 67 3PX 0.01415 0.07152 68 3PY -0.03295 0.01201 0.04666 69 3PZ -0.00001 0.00000 -0.00002 0.08004 70 4XX 0.00120 0.00925 0.00293 0.00001 0.00261 71 4YY -0.00576 -0.00567 0.00493 0.00001 -0.00129 72 4ZZ 0.00266 -0.00394 -0.00718 -0.00002 -0.00069 73 4XY 0.00400 0.00356 -0.00535 0.00000 -0.00026 74 4XZ 0.00000 0.00001 0.00001 -0.00489 0.00000 75 4YZ -0.00001 0.00000 0.00001 -0.00827 0.00000 76 6 O 1S 0.00104 0.00077 -0.00105 0.00000 -0.00007 77 2S -0.00592 0.00130 0.00004 0.00000 -0.00005 78 2PX 0.02664 0.00220 0.02145 0.00002 -0.00183 79 2PY -0.00767 0.00192 -0.01301 0.00000 0.00115 80 2PZ 0.00008 -0.00006 0.00005 -0.00867 0.00000 81 3S -0.00698 -0.00703 0.00743 -0.00001 0.00282 82 3PX 0.02079 -0.00053 0.01890 0.00001 -0.00071 83 3PY -0.00387 0.00109 -0.00667 0.00000 -0.00025 84 3PZ 0.00008 -0.00006 0.00006 -0.00541 0.00001 85 4XX 0.00074 0.00045 0.00022 0.00000 -0.00011 86 4YY -0.00104 0.00125 -0.00118 0.00000 -0.00012 87 4ZZ -0.00080 0.00007 -0.00073 0.00000 -0.00008 88 4XY 0.00038 -0.00064 0.00027 0.00000 -0.00017 89 4XZ 0.00000 0.00000 0.00000 -0.00038 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00032 0.00000 91 7 C 1S -0.00196 0.00014 -0.00131 -0.00001 0.00002 92 2S 0.00615 -0.00178 0.00374 0.00001 -0.00012 93 2PX 0.00265 -0.00761 0.00301 0.00001 0.00099 94 2PY -0.00584 0.00016 -0.00104 -0.00001 0.00037 95 2PZ -0.00013 0.00005 -0.00008 0.00106 -0.00001 96 3S 0.00971 -0.00266 0.00449 0.00001 0.00081 97 3PX 0.00211 -0.00403 0.00175 0.00000 -0.00035 98 3PY 0.00079 -0.00019 0.00405 0.00000 0.00117 99 3PZ -0.00013 0.00004 -0.00013 0.00099 -0.00003 100 4XX -0.00111 0.00016 -0.00092 0.00000 0.00005 101 4YY -0.00002 0.00074 0.00022 0.00000 -0.00014 102 4ZZ 0.00011 -0.00041 0.00018 0.00000 0.00004 103 4XY 0.00039 -0.00026 0.00002 0.00000 0.00011 104 4XZ -0.00002 0.00001 -0.00001 0.00022 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00026 0.00000 106 8 H 1S 0.00239 0.00475 -0.00085 -0.00006 -0.00053 107 2S 0.00170 0.00539 -0.00272 -0.00010 -0.00119 108 9 H 1S -0.00242 -0.00457 0.00190 0.00549 0.00044 109 2S -0.00610 -0.00483 0.00227 0.00716 0.00074 110 10 H 1S -0.00250 -0.00467 0.00194 -0.00544 0.00045 111 2S -0.00630 -0.00494 0.00229 -0.00706 0.00077 112 11 H 1S 0.00204 -0.00337 0.00134 -0.00086 0.00045 113 2S -0.00399 -0.00183 -0.00250 -0.00065 0.00012 114 12 H 1S -0.00086 0.00275 0.00059 -0.00002 -0.00059 115 2S -0.00313 0.00274 -0.00179 -0.00003 -0.00152 116 13 H 1S 0.00191 -0.00326 0.00127 0.00089 0.00044 117 2S -0.00398 -0.00175 -0.00240 0.00068 0.00014 118 14 H 1S 0.10072 -0.03042 -0.05484 0.09187 -0.00755 119 2S 0.02408 -0.02859 -0.03835 0.07425 -0.00785 120 15 H 1S 0.10070 -0.03034 -0.05472 -0.09196 -0.00755 121 2S 0.02408 -0.02852 -0.03826 -0.07433 -0.00786 122 16 H 1S 0.10026 0.11078 0.01811 0.00006 0.01846 123 2S 0.03016 0.08776 0.02392 0.00005 0.01727 71 72 73 74 75 71 4YY 0.00243 72 4ZZ -0.00048 0.00149 73 4XY -0.00101 0.00098 0.00176 74 4XZ 0.00000 0.00000 0.00000 0.00043 75 4YZ 0.00000 0.00000 0.00000 0.00010 0.00252 76 6 O 1S 0.00012 0.00036 0.00021 0.00000 0.00000 77 2S 0.00014 -0.00035 -0.00008 0.00000 0.00000 78 2PX 0.00188 0.00003 0.00072 0.00000 0.00000 79 2PY -0.00022 0.00041 -0.00079 0.00000 0.00000 80 2PZ 0.00000 -0.00001 0.00000 0.00129 -0.00435 81 3S -0.00048 -0.00229 -0.00294 0.00000 0.00000 82 3PX 0.00168 -0.00078 -0.00074 0.00000 -0.00001 83 3PY 0.00028 0.00033 0.00012 0.00000 0.00001 84 3PZ 0.00000 -0.00001 -0.00001 0.00123 -0.00405 85 4XX 0.00005 0.00009 0.00009 0.00000 0.00000 86 4YY -0.00001 0.00015 0.00023 0.00000 0.00000 87 4ZZ 0.00001 0.00009 0.00008 0.00000 0.00000 88 4XY 0.00018 -0.00002 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00014 91 7 C 1S -0.00007 0.00009 0.00018 0.00000 0.00000 92 2S 0.00042 -0.00024 -0.00051 0.00000 0.00000 93 2PX -0.00106 -0.00067 -0.00088 0.00000 0.00001 94 2PY -0.00052 -0.00008 0.00016 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00033 -0.00086 96 3S -0.00024 -0.00047 -0.00131 -0.00001 0.00003 97 3PX 0.00014 -0.00013 0.00003 -0.00001 0.00005 98 3PY -0.00052 -0.00073 -0.00102 0.00000 -0.00002 99 3PZ 0.00001 0.00002 0.00003 0.00045 -0.00168 100 4XX -0.00006 0.00002 -0.00001 0.00000 0.00000 101 4YY 0.00007 0.00010 0.00019 0.00000 0.00000 102 4ZZ -0.00005 -0.00004 -0.00006 0.00000 0.00000 103 4XY 0.00000 -0.00007 -0.00017 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00014 105 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00005 106 8 H 1S 0.00020 0.00012 0.00023 0.00000 -0.00001 107 2S 0.00050 0.00046 0.00080 0.00000 -0.00002 108 9 H 1S -0.00008 -0.00020 0.00001 0.00008 0.00055 109 2S -0.00012 -0.00020 0.00036 0.00017 0.00055 110 10 H 1S -0.00008 -0.00020 0.00001 -0.00008 -0.00054 111 2S -0.00013 -0.00021 0.00036 -0.00018 -0.00052 112 11 H 1S -0.00038 -0.00032 -0.00054 -0.00002 -0.00011 113 2S -0.00028 0.00000 0.00005 0.00046 -0.00223 114 12 H 1S 0.00044 0.00029 0.00061 0.00000 0.00000 115 2S 0.00077 0.00083 0.00164 0.00000 0.00001 116 13 H 1S -0.00037 -0.00031 -0.00053 0.00002 0.00011 117 2S -0.00029 -0.00001 0.00002 -0.00046 0.00219 118 14 H 1S -0.00251 0.00854 0.00589 -0.00452 -0.01462 119 2S 0.00014 0.00682 0.00509 -0.00295 -0.01539 120 15 H 1S -0.00254 0.00858 0.00587 0.00451 0.01461 121 2S 0.00010 0.00687 0.00507 0.00294 0.01539 122 16 H 1S -0.01155 -0.00742 0.00344 0.00002 0.00000 123 2S -0.00978 -0.00719 0.00082 0.00001 0.00000 76 77 78 79 80 76 6 O 1S 2.07283 77 2S -0.17329 0.49218 78 2PX 0.03514 -0.06452 0.71405 79 2PY 0.00308 0.00006 -0.05487 0.57254 80 2PZ -0.00001 0.00001 -0.00003 0.00000 0.76341 81 3S -0.21502 0.53123 -0.22629 0.01677 0.00006 82 3PX 0.03060 -0.06185 0.46240 -0.03943 0.00001 83 3PY -0.00940 0.02023 -0.05304 0.25958 0.00003 84 3PZ 0.00000 0.00000 0.00002 -0.00003 0.54497 85 4XX -0.01300 -0.00867 0.03668 -0.00061 0.00001 86 4YY -0.02007 0.00600 -0.00399 0.00243 0.00000 87 4ZZ -0.01356 -0.00741 -0.00495 0.00031 -0.00002 88 4XY -0.00145 0.00288 -0.00454 0.02077 -0.00001 89 4XZ 0.00000 0.00000 0.00001 -0.00001 0.02662 90 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00681 91 7 C 1S 0.00497 -0.00942 -0.04077 -0.05206 0.00000 92 2S -0.00551 0.00933 0.08633 0.10686 0.00002 93 2PX 0.01955 -0.05161 -0.12112 -0.15243 0.00002 94 2PY 0.03337 -0.08094 -0.17814 -0.23270 0.00002 95 2PZ -0.00001 0.00002 0.00003 0.00004 0.00073 96 3S 0.02332 -0.06083 0.08376 0.07392 -0.00008 97 3PX 0.00186 -0.00410 -0.01692 -0.05980 -0.00007 98 3PY 0.00125 -0.00420 -0.06624 -0.08117 0.00005 99 3PZ 0.00001 0.00000 -0.00019 0.00017 0.04080 100 4XX -0.00136 0.00361 -0.01862 0.01010 0.00007 101 4YY -0.00316 0.00899 0.03212 -0.00039 0.00003 102 4ZZ 0.00286 -0.00673 -0.01068 -0.01167 -0.00010 103 4XY -0.00683 0.01661 0.00220 0.02570 -0.00006 104 4XZ 0.00001 -0.00002 0.00008 -0.00003 -0.02089 105 4YZ 0.00000 0.00001 -0.00005 0.00002 -0.02528 106 8 H 1S -0.00139 0.00345 -0.01227 0.00177 -0.00009 107 2S -0.00531 0.01147 -0.04031 0.00444 0.00019 108 9 H 1S 0.00235 -0.00568 0.01245 0.00040 0.00278 109 2S -0.00319 0.00659 -0.00656 -0.00616 0.04399 110 10 H 1S 0.00241 -0.00585 0.01268 0.00038 -0.00284 111 2S -0.00342 0.00696 -0.00754 -0.00626 -0.04495 112 11 H 1S 0.00383 -0.01241 -0.04439 -0.01283 0.05800 113 2S -0.00444 0.00725 -0.09398 -0.01224 0.11934 114 12 H 1S 0.01196 -0.02667 0.03719 -0.04947 0.00068 115 2S 0.01054 -0.02186 0.05602 -0.07851 0.00134 116 13 H 1S 0.00393 -0.01258 -0.04341 -0.01326 -0.05867 117 2S -0.00428 0.00694 -0.09179 -0.01330 -0.12057 118 14 H 1S 0.00091 -0.00054 -0.00056 0.00066 0.01359 119 2S 0.00094 -0.00094 -0.00914 0.00206 0.01568 120 15 H 1S 0.00090 -0.00053 -0.00057 0.00066 -0.01363 121 2S 0.00094 -0.00091 -0.00918 0.00207 -0.01577 122 16 H 1S 0.00005 -0.00192 -0.00725 0.00439 0.00001 123 2S -0.00103 -0.00083 -0.02437 0.00872 0.00005 81 82 83 84 85 81 3S 0.62990 82 3PX -0.16486 0.30291 83 3PY 0.03326 -0.03809 0.12105 84 3PZ 0.00005 0.00005 0.00000 0.39246 85 4XX -0.01778 0.02340 -0.00162 0.00001 0.00227 86 4YY 0.00454 -0.00250 0.00115 0.00000 -0.00018 87 4ZZ -0.00698 -0.00305 0.00016 -0.00002 -0.00001 88 4XY 0.00419 -0.00338 0.00996 -0.00001 -0.00012 89 4XZ 0.00000 0.00001 0.00000 0.01845 0.00000 90 4YZ 0.00001 -0.00001 0.00000 -0.00514 0.00000 91 7 C 1S 0.01070 -0.02562 -0.02078 0.00000 -0.00364 92 2S -0.02887 0.05296 0.04301 0.00003 0.00645 93 2PX -0.01490 -0.09185 -0.05285 0.00003 -0.00074 94 2PY -0.06216 -0.09920 -0.11200 0.00000 -0.01175 95 2PZ -0.00001 0.00001 0.00001 -0.02866 -0.00002 96 3S -0.09714 0.05527 0.02556 -0.00005 0.00678 97 3PX 0.00370 -0.01783 -0.02076 -0.00006 0.00124 98 3PY 0.00600 -0.03601 -0.03938 0.00006 -0.00489 99 3PZ -0.00007 -0.00015 0.00009 0.01779 -0.00001 100 4XX 0.00770 -0.01222 0.00534 0.00008 -0.00093 101 4YY 0.00172 0.02093 -0.00161 0.00003 0.00129 102 4ZZ -0.00441 -0.00728 -0.00448 -0.00010 -0.00025 103 4XY 0.01891 -0.00002 0.01277 -0.00006 0.00019 104 4XZ -0.00006 0.00007 -0.00004 -0.01669 0.00000 105 4YZ 0.00003 -0.00005 0.00002 -0.01818 0.00000 106 8 H 1S 0.00271 -0.00719 0.00006 -0.00012 -0.00122 107 2S 0.01332 -0.02586 0.00363 0.00007 -0.00262 108 9 H 1S -0.00413 0.00841 -0.00044 0.00549 0.00073 109 2S 0.01771 -0.00454 -0.00302 0.03675 -0.00064 110 10 H 1S -0.00424 0.00859 -0.00055 -0.00549 0.00075 111 2S 0.01861 -0.00517 -0.00313 -0.03740 -0.00069 112 11 H 1S -0.00538 -0.03462 -0.00064 0.05676 0.00042 113 2S 0.02937 -0.06664 0.00221 0.09942 -0.00300 114 12 H 1S -0.05693 0.03652 -0.03589 0.00066 -0.00087 115 2S -0.05100 0.04611 -0.04692 0.00110 0.00007 116 13 H 1S -0.00599 -0.03376 -0.00107 -0.05740 0.00039 117 2S 0.02850 -0.06501 0.00146 -0.10045 -0.00296 118 14 H 1S -0.01091 -0.00389 0.00171 0.01250 0.00033 119 2S -0.01108 -0.01051 0.00302 0.01429 -0.00003 120 15 H 1S -0.01090 -0.00394 0.00176 -0.01257 0.00033 121 2S -0.01108 -0.01060 0.00310 -0.01442 -0.00004 122 16 H 1S 0.00700 -0.00354 -0.00024 0.00003 -0.00041 123 2S 0.01678 -0.01439 0.00113 0.00006 -0.00125 86 87 88 89 90 86 4YY 0.00101 87 4ZZ 0.00010 0.00033 88 4XY 0.00007 -0.00006 0.00106 89 4XZ 0.00000 0.00000 0.00000 0.00103 90 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00026 91 7 C 1S -0.00392 0.00155 -0.00526 0.00000 0.00000 92 2S 0.00566 -0.00267 0.00914 0.00000 0.00000 93 2PX -0.00990 0.00136 0.00068 -0.00002 0.00002 94 2PY 0.00699 0.00203 -0.00941 0.00002 -0.00001 95 2PZ -0.00001 0.00003 0.00002 0.00605 0.00812 96 3S 0.00364 -0.00143 0.00686 0.00000 -0.00001 97 3PX -0.00393 0.00001 0.00058 -0.00001 0.00000 98 3PY 0.00336 0.00007 -0.00298 0.00001 0.00000 99 3PZ 0.00001 0.00002 0.00001 0.00383 0.00322 100 4XX 0.00021 0.00010 0.00043 0.00000 -0.00001 101 4YY 0.00034 -0.00034 -0.00045 0.00000 0.00000 102 4ZZ -0.00045 0.00016 -0.00009 0.00000 0.00001 103 4XY -0.00038 -0.00024 0.00105 0.00000 0.00001 104 4XZ 0.00001 0.00000 -0.00001 -0.00037 0.00065 105 4YZ -0.00001 0.00000 0.00001 -0.00085 0.00029 106 8 H 1S 0.00154 0.00013 -0.00036 0.00000 -0.00001 107 2S 0.00238 0.00031 0.00020 0.00001 -0.00001 108 9 H 1S -0.00120 -0.00022 0.00051 -0.00040 0.00039 109 2S -0.00138 -0.00029 0.00032 0.00097 0.00025 110 10 H 1S -0.00125 -0.00024 0.00052 0.00040 -0.00038 111 2S -0.00143 -0.00031 0.00033 -0.00100 -0.00023 112 11 H 1S -0.00142 -0.00025 0.00369 -0.00113 -0.00466 113 2S -0.00179 0.00045 0.00213 0.00127 -0.00446 114 12 H 1S 0.00891 -0.00065 -0.00315 0.00000 -0.00007 115 2S 0.00628 -0.00025 -0.00522 0.00003 -0.00007 116 13 H 1S -0.00132 -0.00022 0.00363 0.00112 0.00473 117 2S -0.00173 0.00047 0.00205 -0.00130 0.00453 118 14 H 1S 0.00064 0.00039 0.00011 -0.00007 0.00045 119 2S 0.00098 0.00066 0.00024 -0.00019 0.00045 120 15 H 1S 0.00064 0.00039 0.00012 0.00007 -0.00045 121 2S 0.00098 0.00066 0.00024 0.00018 -0.00046 122 16 H 1S -0.00024 -0.00049 -0.00079 0.00000 0.00000 123 2S -0.00063 -0.00035 -0.00072 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.04937 92 2S -0.05719 0.31442 93 2PX -0.01141 0.01904 0.40052 94 2PY -0.01670 0.02939 -0.06014 0.34251 95 2PZ 0.00002 -0.00002 -0.00005 0.00003 0.43511 96 3S -0.15999 0.26421 0.03459 0.04352 -0.00012 97 3PX -0.01140 0.01978 0.15551 -0.03622 -0.00007 98 3PY -0.01346 0.02853 -0.03202 0.13121 -0.00002 99 3PZ 0.00002 -0.00005 -0.00016 0.00006 0.18319 100 4XX -0.01765 -0.00141 -0.00006 0.00071 -0.00038 101 4YY -0.01647 -0.00328 -0.02389 -0.00453 -0.00014 102 4ZZ -0.01856 0.00000 0.02204 0.00218 0.00053 103 4XY 0.00160 -0.00293 0.00164 -0.02763 0.00029 104 4XZ 0.00000 0.00000 -0.00045 0.00028 0.02557 105 4YZ 0.00000 0.00000 0.00029 -0.00017 0.00281 106 8 H 1S 0.00008 0.00038 0.00109 0.00045 0.00000 107 2S -0.00009 0.00017 0.00834 0.00333 -0.00005 108 9 H 1S -0.00035 0.00046 -0.00228 -0.00216 -0.00032 109 2S 0.00143 -0.00359 0.00359 0.00511 -0.00705 110 10 H 1S -0.00036 0.00047 -0.00230 -0.00222 0.00034 111 2S 0.00145 -0.00369 0.00394 0.00535 0.00725 112 11 H 1S -0.05574 0.11032 0.15568 -0.00564 -0.22479 113 2S -0.00901 0.02701 0.12569 -0.01258 -0.19318 114 12 H 1S -0.05625 0.11235 -0.18225 0.20505 -0.00270 115 2S -0.01172 0.03301 -0.16606 0.16184 -0.00231 116 13 H 1S -0.05573 0.11033 0.15169 -0.00311 0.22748 117 2S -0.00904 0.02713 0.12246 -0.01057 0.19563 118 14 H 1S 0.00029 -0.00104 -0.00311 -0.00043 0.00225 119 2S 0.00128 -0.00278 -0.00399 0.00269 0.00359 120 15 H 1S 0.00027 -0.00104 -0.00305 -0.00045 -0.00221 121 2S 0.00126 -0.00278 -0.00388 0.00265 -0.00349 122 16 H 1S 0.00023 -0.00090 0.00329 0.00225 -0.00001 123 2S 0.00093 -0.00218 0.00937 0.00471 -0.00002 96 97 98 99 100 96 3S 0.23993 97 3PX 0.02148 0.06325 98 3PY 0.02873 -0.01677 0.05491 99 3PZ -0.00015 -0.00011 -0.00002 0.08004 100 4XX -0.00103 -0.00072 0.00041 -0.00015 0.00079 101 4YY -0.00354 -0.00788 -0.00124 -0.00006 -0.00057 102 4ZZ 0.00266 0.00818 0.00018 0.00021 0.00020 103 4XY -0.00548 0.00142 -0.00984 0.00012 0.00038 104 4XZ -0.00001 -0.00018 0.00011 0.00961 -0.00003 105 4YZ 0.00001 0.00012 -0.00007 -0.00010 0.00000 106 8 H 1S -0.00087 -0.00189 0.00209 -0.00001 0.00064 107 2S -0.00314 0.00018 0.00328 0.00001 0.00143 108 9 H 1S 0.00196 0.00055 -0.00347 0.00089 -0.00056 109 2S -0.00391 0.00300 -0.00035 0.00070 -0.00015 110 10 H 1S 0.00202 0.00050 -0.00359 -0.00085 -0.00057 111 2S -0.00404 0.00303 -0.00032 -0.00063 -0.00015 112 11 H 1S 0.10075 0.06344 0.00055 -0.09142 0.00084 113 2S 0.02399 0.04804 -0.00601 -0.07379 0.00216 114 12 H 1S 0.10026 -0.07102 0.08691 -0.00105 -0.00149 115 2S 0.03015 -0.06456 0.06407 -0.00083 -0.00242 116 13 H 1S 0.10067 0.06182 0.00156 0.09240 0.00041 117 2S 0.02419 0.04685 -0.00519 0.07477 0.00172 118 14 H 1S -0.00257 0.00049 -0.00490 0.00558 0.00006 119 2S -0.00637 0.00023 -0.00529 0.00728 0.00037 120 15 H 1S -0.00236 0.00080 -0.00503 -0.00536 0.00006 121 2S -0.00605 0.00070 -0.00546 -0.00695 0.00036 122 16 H 1S 0.00240 -0.00163 0.00455 -0.00009 0.00019 123 2S 0.00171 -0.00033 0.00604 -0.00011 0.00068 101 102 103 104 105 101 4YY 0.00280 102 4ZZ -0.00137 0.00149 103 4XY 0.00017 -0.00039 0.00272 104 4XZ 0.00001 0.00001 0.00000 0.00208 105 4YZ -0.00002 0.00002 0.00002 0.00085 0.00086 106 8 H 1S -0.00079 0.00029 0.00021 0.00000 0.00000 107 2S -0.00218 0.00083 0.00032 -0.00002 0.00000 108 9 H 1S 0.00063 -0.00031 -0.00014 -0.00011 -0.00004 109 2S 0.00002 -0.00003 -0.00023 -0.00166 -0.00149 110 10 H 1S 0.00065 -0.00032 -0.00014 0.00011 0.00004 111 2S -0.00002 0.00002 -0.00021 0.00170 0.00152 112 11 H 1S -0.01074 0.00837 -0.00050 -0.01499 -0.00326 113 2S -0.00972 0.00667 0.00139 -0.01485 -0.00501 114 12 H 1S 0.00840 -0.00742 -0.01671 0.00015 -0.00024 115 2S 0.00991 -0.00719 -0.01393 0.00011 -0.00024 116 13 H 1S -0.01067 0.00876 -0.00038 0.01484 0.00352 117 2S -0.00963 0.00702 0.00149 0.01475 0.00526 118 14 H 1S 0.00031 -0.00020 -0.00027 -0.00050 -0.00021 119 2S 0.00027 -0.00021 -0.00063 -0.00054 -0.00012 120 15 H 1S 0.00030 -0.00020 -0.00026 0.00051 0.00020 121 2S 0.00025 -0.00021 -0.00062 0.00056 0.00012 122 16 H 1S -0.00052 0.00012 0.00025 0.00000 0.00000 123 2S -0.00137 0.00046 0.00045 -0.00001 0.00000 106 107 108 109 110 106 8 H 1S 0.21762 107 2S 0.16557 0.14133 108 9 H 1S -0.02779 -0.05048 0.21670 109 2S -0.05116 -0.05437 0.16794 0.15493 110 10 H 1S -0.02778 -0.05040 -0.02753 -0.05324 0.21665 111 2S -0.05101 -0.05408 -0.05328 -0.06080 0.16771 112 11 H 1S 0.00139 0.00516 -0.00073 0.00768 -0.00220 113 2S 0.00260 0.00769 -0.00184 0.01115 -0.00239 114 12 H 1S -0.00172 -0.00520 0.00139 0.00049 0.00140 115 2S -0.00465 -0.00888 0.00384 0.00378 0.00390 116 13 H 1S 0.00138 0.00497 -0.00214 -0.00764 -0.00071 117 2S 0.00252 0.00730 -0.00232 -0.00832 -0.00174 118 14 H 1S 0.00140 0.00390 -0.00216 -0.00236 -0.00074 119 2S 0.00045 0.00378 -0.00766 -0.00837 0.00782 120 15 H 1S 0.00138 0.00384 -0.00069 -0.00171 -0.00218 121 2S 0.00028 0.00346 0.00791 0.01157 -0.00757 122 16 H 1S -0.00172 -0.00464 0.00136 0.00250 0.00140 123 2S -0.00520 -0.00888 0.00500 0.00736 0.00512 111 112 113 114 115 111 2S 0.15484 112 11 H 1S -0.00759 0.21666 113 2S -0.00820 0.16773 0.15487 114 12 H 1S 0.00022 -0.02778 -0.05102 0.21762 115 2S 0.00346 -0.05041 -0.05410 0.16558 0.14134 116 13 H 1S 0.00806 -0.02753 -0.05329 -0.02779 -0.05048 117 2S 0.01179 -0.05324 -0.06081 -0.05116 -0.05437 118 14 H 1S -0.00186 -0.00073 0.00800 0.00140 0.00504 119 2S 0.01136 -0.00182 0.01166 0.00258 0.00745 120 15 H 1S -0.00235 -0.00218 -0.00764 0.00137 0.00509 121 2S -0.00814 -0.00239 -0.00830 0.00253 0.00753 122 16 H 1S 0.00261 0.00141 0.00032 -0.00172 -0.00520 123 2S 0.00761 0.00392 0.00361 -0.00465 -0.00889 116 117 118 119 120 116 13 H 1S 0.21670 117 2S 0.16794 0.15495 118 14 H 1S -0.00215 -0.00760 0.21667 119 2S -0.00233 -0.00822 0.16782 0.15489 120 15 H 1S -0.00070 0.00774 -0.02753 -0.05327 0.21668 121 2S -0.00176 0.01129 -0.05327 -0.06081 0.16784 122 16 H 1S 0.00138 0.00040 -0.02778 -0.05109 -0.02778 123 2S 0.00382 0.00363 -0.05044 -0.05422 -0.05044 121 122 123 121 2S 0.15490 122 16 H 1S -0.05109 0.21762 123 2S -0.05423 0.16556 0.14131 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04583 2 2S -0.00107 0.20186 3 2PX 0.00000 0.00000 0.29506 4 2PY 0.00000 0.00000 0.00000 0.29505 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.14507 6 3S -0.01029 0.05803 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00397 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00398 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.04607 10 4XX -0.00158 0.00211 0.00000 0.00000 0.00000 11 4YY -0.00158 0.00211 0.00000 0.00000 0.00000 12 4ZZ -0.00090 -0.01318 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00000 -0.00042 -0.00064 -0.00145 0.00000 17 2S -0.00015 0.00662 0.00876 0.01948 0.00000 18 2PX -0.00034 0.00836 0.00158 0.02255 0.00000 19 2PY -0.00084 0.02072 0.03068 0.02698 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01334 21 3S -0.00193 0.00380 0.00710 0.01542 0.00000 22 3PX -0.00213 0.01129 -0.00227 0.01582 0.00000 23 3PY -0.00753 0.03996 0.03450 0.01432 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03230 25 4XX 0.00004 -0.00036 -0.00065 -0.00053 0.00000 26 4YY -0.00021 0.00274 0.00356 0.00140 0.00000 27 4ZZ 0.00001 -0.00014 -0.00019 -0.00039 0.00000 28 4XY -0.00012 0.00064 -0.00009 0.00039 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00132 31 3 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 32 2S 0.00000 -0.00018 -0.00053 -0.00023 0.00000 33 2PX 0.00000 -0.00075 -0.00116 -0.00121 0.00000 34 2PY 0.00000 -0.00012 -0.00024 -0.00003 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 36 3S 0.00007 -0.00082 -0.00169 -0.00149 0.00000 37 3PX 0.00032 -0.00341 -0.00235 -0.00324 0.00000 38 3PY 0.00009 -0.00077 0.00084 -0.00006 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 40 4XX 0.00000 -0.00003 0.00010 -0.00006 0.00000 41 4YY 0.00000 0.00002 0.00003 0.00001 0.00000 42 4ZZ 0.00000 0.00000 -0.00001 0.00001 0.00000 43 4XY 0.00000 0.00010 0.00028 0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 46 4 O 1S 0.00000 -0.00042 -0.00209 -0.00001 0.00000 47 2S -0.00015 0.00662 0.02813 0.00012 0.00000 48 2PX -0.00118 0.02907 0.07598 0.00157 0.00000 49 2PY 0.00000 0.00000 0.00007 0.00417 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01334 51 3S -0.00193 0.00381 0.02240 0.00011 0.00000 52 3PX -0.00978 0.05188 0.05408 0.00218 0.00000 53 3PY 0.00012 -0.00064 -0.00128 0.00738 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03230 55 4XX -0.00032 0.00340 0.00325 0.00011 0.00000 56 4YY 0.00001 -0.00027 -0.00047 0.00000 0.00000 57 4ZZ 0.00001 -0.00014 -0.00057 0.00000 0.00000 58 4XY 0.00002 -0.00011 -0.00038 0.00157 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00142 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 61 5 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 -0.00018 -0.00064 -0.00013 0.00000 63 2PX 0.00000 -0.00054 -0.00137 -0.00007 0.00000 64 2PY 0.00000 -0.00033 -0.00129 0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 66 3S 0.00007 -0.00082 -0.00328 0.00011 0.00000 67 3PX 0.00029 -0.00283 -0.00101 0.00062 0.00000 68 3PY 0.00012 -0.00135 -0.00448 0.00006 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 70 4XX 0.00000 0.00012 0.00036 0.00010 0.00000 71 4YY 0.00000 -0.00006 -0.00024 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 73 4XY 0.00000 0.00003 0.00014 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 76 6 O 1S 0.00000 -0.00042 -0.00041 -0.00168 0.00000 77 2S -0.00015 0.00661 0.00548 0.02276 0.00000 78 2PX -0.00025 0.00618 -0.00037 0.02137 0.00000 79 2PY -0.00093 0.02289 0.01475 0.04604 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01333 81 3S -0.00193 0.00380 0.00428 0.01823 0.00000 82 3PX -0.00258 0.01369 -0.00239 0.02612 0.00000 83 3PY -0.00708 0.03755 0.01090 0.02773 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03229 85 4XX -0.00002 0.00072 -0.00007 0.00233 0.00000 86 4YY -0.00009 0.00129 0.00096 -0.00101 0.00000 87 4ZZ 0.00001 -0.00014 -0.00010 -0.00048 0.00000 88 4XY -0.00019 0.00100 0.00001 0.00186 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00057 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00078 91 7 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 92 2S 0.00000 -0.00018 0.00002 -0.00079 0.00000 93 2PX 0.00000 -0.00002 -0.00009 -0.00008 0.00000 94 2PY 0.00000 -0.00085 0.00017 -0.00266 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 96 3S 0.00007 -0.00082 0.00021 -0.00338 0.00000 97 3PX 0.00000 -0.00003 -0.00064 -0.00060 0.00000 98 3PY 0.00041 -0.00415 0.00042 -0.00399 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00058 100 4XX 0.00000 -0.00002 0.00000 -0.00009 0.00000 101 4YY 0.00000 0.00012 0.00000 0.00060 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00002 -0.00003 -0.00006 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 106 8 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 107 2S -0.00001 0.00031 0.00072 0.00058 0.00000 108 9 H 1S 0.00000 -0.00001 -0.00005 0.00000 -0.00003 109 2S 0.00002 -0.00049 -0.00089 -0.00009 -0.00058 110 10 H 1S 0.00000 -0.00001 -0.00005 0.00000 -0.00003 111 2S 0.00002 -0.00054 -0.00096 -0.00009 -0.00057 112 11 H 1S 0.00000 -0.00001 0.00000 -0.00006 -0.00003 113 2S 0.00002 -0.00053 -0.00001 -0.00104 -0.00057 114 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 115 2S -0.00001 0.00031 0.00005 0.00125 0.00000 116 13 H 1S 0.00000 -0.00001 0.00000 -0.00005 -0.00003 117 2S 0.00002 -0.00050 -0.00001 -0.00098 -0.00058 118 14 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 119 2S 0.00002 -0.00051 -0.00059 -0.00043 -0.00058 120 15 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 121 2S 0.00002 -0.00051 -0.00059 -0.00042 -0.00058 122 16 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S -0.00001 0.00031 0.00118 0.00012 0.00000 6 7 8 9 10 6 3S 0.03402 7 3PX 0.00000 0.01578 8 3PY 0.00000 0.00000 0.01581 9 3PZ 0.00000 0.00000 0.00000 0.03782 10 4XX 0.00055 0.00000 0.00000 0.00000 0.00640 11 4YY 0.00055 0.00000 0.00000 0.00000 -0.00188 12 4ZZ -0.00325 0.00000 0.00000 0.00000 -0.00011 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 O 1S 0.00010 0.00051 -0.00001 0.00000 0.00006 17 2S -0.00339 -0.00632 -0.00418 0.00000 -0.00095 18 2PX 0.00356 0.00098 0.00309 0.00000 -0.00033 19 2PY 0.00440 0.00232 -0.00015 0.00000 0.00159 20 2PZ 0.00000 0.00000 0.00000 0.01006 0.00000 21 3S -0.01132 -0.01775 -0.00271 0.00000 -0.00403 22 3PX 0.00653 0.00280 0.00515 0.00000 -0.00130 23 3PY 0.00975 0.00408 0.00432 0.00000 0.00334 24 3PZ 0.00000 0.00000 0.00000 0.02590 0.00000 25 4XX -0.00042 0.00023 0.00007 0.00000 0.00010 26 4YY 0.00102 0.00061 -0.00062 0.00000 0.00009 27 4ZZ 0.00003 0.00015 0.00035 0.00000 0.00000 28 4XY 0.00010 0.00003 0.00000 0.00000 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 31 3 C 1S 0.00004 0.00011 0.00003 0.00000 0.00000 32 2S -0.00041 0.00060 -0.00025 0.00000 0.00009 33 2PX -0.00297 0.00111 -0.00254 0.00000 0.00051 34 2PY -0.00020 -0.00055 -0.00008 0.00000 0.00004 35 2PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 36 3S 0.00025 0.00098 0.00003 0.00000 0.00029 37 3PX -0.00428 0.00196 -0.00220 0.00000 0.00130 38 3PY -0.00057 0.00012 0.00010 0.00000 0.00026 39 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 40 4XX -0.00032 -0.00001 -0.00038 0.00000 0.00003 41 4YY 0.00015 0.00011 0.00007 0.00000 -0.00001 42 4ZZ 0.00008 -0.00007 0.00012 0.00000 0.00000 43 4XY 0.00008 0.00008 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 46 4 O 1S 0.00010 0.00042 0.00007 0.00000 -0.00069 47 2S -0.00339 -0.00991 -0.00061 0.00000 0.00896 48 2PX 0.00773 -0.00137 0.00049 0.00000 0.01185 49 2PY 0.00023 0.00063 0.00651 0.00000 0.00046 50 2PZ 0.00000 0.00000 0.00000 0.01006 0.00000 51 3S -0.01134 -0.01829 -0.00219 0.00000 0.01399 52 3PX 0.01595 -0.00117 0.00096 0.00000 0.00776 53 3PY 0.00034 0.00116 0.01541 0.00000 0.00022 54 3PZ 0.00000 0.00000 0.00000 0.02589 0.00000 55 4XX 0.00119 0.00028 0.00006 0.00000 0.00009 56 4YY -0.00047 -0.00029 0.00007 0.00000 -0.00025 57 4ZZ 0.00003 0.00050 0.00000 0.00000 -0.00015 58 4XY -0.00001 0.00001 0.00019 0.00000 -0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00043 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 61 5 C 1S 0.00004 0.00010 0.00004 0.00000 0.00000 62 2S -0.00041 -0.00015 0.00050 0.00000 -0.00008 63 2PX -0.00168 -0.00091 0.00038 0.00000 -0.00001 64 2PY -0.00149 -0.00210 0.00056 0.00000 -0.00022 65 2PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 66 3S 0.00025 0.00049 0.00052 0.00000 -0.00059 67 3PX -0.00289 -0.00063 0.00174 0.00000 -0.00011 68 3PY -0.00196 -0.00116 0.00003 0.00000 -0.00099 69 3PZ 0.00000 0.00000 0.00000 -0.00152 0.00000 70 4XX 0.00026 -0.00010 0.00032 0.00000 0.00001 71 4YY -0.00030 -0.00017 -0.00006 0.00000 -0.00001 72 4ZZ 0.00008 0.00018 -0.00012 0.00000 0.00000 73 4XY -0.00005 -0.00015 0.00004 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 76 6 O 1S 0.00010 -0.00019 0.00068 0.00000 0.00003 77 2S -0.00339 0.00045 -0.01096 0.00000 -0.00061 78 2PX 0.00066 0.00674 -0.00056 0.00000 0.00063 79 2PY 0.00731 0.00007 0.00000 0.00000 -0.00139 80 2PZ 0.00000 0.00000 0.00000 0.01006 0.00000 81 3S -0.01132 0.00531 -0.02580 0.00000 -0.00083 82 3PX 0.00196 0.01811 -0.00134 0.00000 -0.00105 83 3PY 0.01433 -0.00047 0.00004 0.00000 -0.00242 84 3PZ 0.00000 0.00000 0.00000 0.02590 0.00000 85 4XX 0.00017 -0.00049 0.00021 0.00000 -0.00007 86 4YY 0.00040 0.00009 0.00051 0.00000 0.00010 87 4ZZ 0.00003 0.00010 0.00040 0.00000 0.00004 88 4XY 0.00014 0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00024 0.00000 91 7 C 1S 0.00004 0.00000 0.00014 0.00000 0.00000 92 2S -0.00041 0.00008 0.00027 0.00000 -0.00001 93 2PX -0.00011 -0.00110 -0.00003 0.00000 0.00000 94 2PY -0.00306 0.00046 -0.00139 0.00000 -0.00002 95 2PZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 3S 0.00025 0.00005 0.00096 0.00000 -0.00004 97 3PX -0.00011 -0.00092 0.00003 0.00000 0.00000 98 3PY -0.00474 0.00061 0.00027 0.00000 -0.00014 99 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 100 4XX -0.00008 -0.00002 0.00004 0.00000 0.00000 101 4YY 0.00002 0.00011 -0.00020 0.00000 -0.00001 102 4ZZ 0.00008 -0.00003 0.00008 0.00000 0.00000 103 4XY -0.00003 -0.00002 -0.00002 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00014 0.00000 106 8 H 1S 0.00014 0.00015 -0.00004 0.00000 0.00000 107 2S 0.00091 0.00102 -0.00063 0.00000 -0.00002 108 9 H 1S 0.00009 -0.00036 0.00016 -0.00047 0.00000 109 2S 0.00000 -0.00135 0.00058 -0.00154 -0.00013 110 10 H 1S 0.00009 -0.00038 0.00016 -0.00047 0.00000 111 2S -0.00006 -0.00140 0.00058 -0.00150 -0.00013 112 11 H 1S 0.00009 -0.00033 0.00011 -0.00047 0.00000 113 2S -0.00005 -0.00119 0.00037 -0.00151 0.00012 114 12 H 1S 0.00014 -0.00002 0.00013 0.00000 0.00000 115 2S 0.00091 -0.00021 0.00060 0.00000 -0.00002 116 13 H 1S 0.00009 -0.00031 0.00011 -0.00047 0.00000 117 2S -0.00001 -0.00113 0.00035 -0.00154 0.00011 118 14 H 1S 0.00009 0.00038 -0.00059 -0.00047 0.00000 119 2S -0.00003 0.00134 -0.00214 -0.00152 0.00003 120 15 H 1S 0.00009 0.00038 -0.00058 -0.00047 0.00000 121 2S -0.00002 0.00133 -0.00213 -0.00152 0.00003 122 16 H 1S 0.00014 0.00004 0.00008 0.00000 0.00000 123 2S 0.00091 -0.00023 0.00062 0.00000 0.00003 11 12 13 14 15 11 4YY 0.00640 12 4ZZ -0.00011 0.00184 13 4XY 0.00000 0.00000 0.00803 14 4XZ 0.00000 0.00000 0.00000 0.00295 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00295 16 2 O 1S -0.00027 0.00000 -0.00046 0.00000 0.00000 17 2S 0.00374 -0.00028 0.00544 0.00000 0.00000 18 2PX 0.00621 -0.00021 0.00126 0.00000 0.00000 19 2PY -0.00129 -0.00045 0.00883 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00198 0.00418 21 3S 0.00865 -0.00113 0.00445 0.00000 0.00000 22 3PX 0.00598 -0.00069 -0.00016 0.00000 0.00000 23 3PY -0.00225 -0.00193 0.00265 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00286 0.00604 25 4XX -0.00048 0.00001 -0.00009 0.00000 0.00000 26 4YY -0.00004 -0.00008 0.00022 0.00000 0.00000 27 4ZZ -0.00001 0.00001 -0.00013 0.00000 0.00000 28 4XY 0.00019 -0.00003 -0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00016 0.00020 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00004 0.00000 -0.00002 0.00000 0.00000 33 2PX -0.00019 0.00001 -0.00005 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00033 0.00007 -0.00017 0.00000 0.00000 37 3PX -0.00100 0.00014 -0.00032 0.00000 0.00000 38 3PY 0.00002 -0.00001 -0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00007 0.00006 40 4XX -0.00001 0.00000 0.00002 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 47 2S -0.00072 -0.00028 -0.00001 0.00000 0.00000 48 2PX -0.00166 -0.00065 0.00085 0.00000 0.00000 49 2PY 0.00006 0.00000 0.00471 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00613 0.00004 51 3S -0.00467 -0.00113 -0.00025 0.00000 0.00000 52 3PX -0.00612 -0.00264 0.00042 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00598 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00884 0.00005 55 4XX 0.00000 -0.00012 0.00000 0.00000 0.00000 56 4YY 0.00009 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00002 0.00001 -0.00001 0.00000 0.00000 58 4XY -0.00002 0.00000 0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00028 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00003 0.00000 0.00008 0.00000 0.00000 63 2PX 0.00009 0.00000 0.00022 0.00000 0.00000 64 2PY 0.00005 0.00000 0.00022 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00024 0.00007 0.00014 0.00000 0.00000 67 3PX 0.00048 0.00005 0.00039 0.00000 0.00000 68 3PY 0.00035 0.00008 0.00014 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 70 4XX -0.00001 0.00000 0.00002 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00001 0.00000 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 O 1S -0.00033 0.00000 -0.00038 0.00000 0.00000 77 2S 0.00438 -0.00028 0.00446 0.00000 0.00000 78 2PX 0.00552 -0.00012 0.00007 0.00000 0.00000 79 2PY 0.00397 -0.00053 0.00748 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00114 0.00502 81 3S 0.00515 -0.00113 0.00474 0.00000 0.00000 82 3PX 0.00612 -0.00061 0.00075 0.00000 0.00000 83 3PY 0.00283 -0.00201 0.00204 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00165 0.00725 85 4XX 0.00030 -0.00001 -0.00001 0.00000 0.00000 86 4YY -0.00010 -0.00005 -0.00026 0.00000 0.00000 87 4ZZ -0.00013 0.00001 -0.00006 0.00000 0.00000 88 4XY 0.00003 -0.00004 -0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00021 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00003 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00002 0.00000 0.00000 93 2PX 0.00000 0.00000 -0.00006 0.00000 0.00000 94 2PY 0.00033 0.00001 0.00010 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00024 0.00007 0.00007 0.00000 0.00000 97 3PX -0.00008 0.00001 -0.00026 0.00000 0.00000 98 3PY 0.00055 0.00012 0.00019 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00015 100 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00007 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 0.00000 0.00004 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00010 0.00001 -0.00003 -0.00005 -0.00003 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00010 0.00001 -0.00003 -0.00005 -0.00003 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00013 0.00001 -0.00004 0.00004 -0.00011 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00003 0.00000 0.00001 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00013 0.00001 -0.00004 0.00003 -0.00012 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00005 0.00001 -0.00014 -0.00010 0.00002 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00005 0.00001 -0.00014 -0.00010 0.00002 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 0.00000 0.00001 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07283 17 2S -0.04050 0.49219 18 2PX 0.00000 0.00000 0.56040 19 2PY 0.00000 0.00000 0.00000 0.72618 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.76341 21 3S -0.03597 0.40567 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13552 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.22655 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27331 25 4XX -0.00065 0.00246 0.00000 0.00000 0.00000 26 4YY -0.00046 -0.00392 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00405 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00002 -0.00030 0.00000 0.00000 32 2S -0.00004 0.00082 0.01618 0.00021 0.00000 33 2PX -0.00072 0.01489 0.06474 0.00088 0.00000 34 2PY 0.00000 0.00005 0.00040 -0.00024 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S 0.00085 -0.01323 0.01361 0.00037 0.00000 37 3PX -0.00016 0.00231 0.01538 0.00014 0.00000 38 3PY -0.00001 0.00005 0.00001 0.00249 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00476 40 4XX -0.00015 0.00395 0.00746 0.00021 0.00000 41 4YY 0.00000 -0.00018 -0.00052 0.00000 0.00000 42 4ZZ 0.00000 -0.00015 -0.00055 -0.00001 0.00000 43 4XY -0.00001 0.00014 0.00013 0.00236 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00266 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00025 -0.00077 0.00036 0.00000 52 3PX 0.00004 -0.00086 -0.00161 0.00030 0.00000 53 3PY 0.00002 -0.00038 -0.00093 -0.00001 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00053 55 4XX 0.00000 0.00001 0.00002 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 -0.00016 -0.00025 -0.00004 0.00000 67 3PX -0.00002 0.00037 0.00039 0.00015 0.00000 68 3PY 0.00000 0.00004 0.00007 -0.00004 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00009 0.00005 -0.00190 0.00000 82 3PX 0.00000 -0.00002 0.00005 -0.00007 0.00000 83 3PY 0.00000 -0.00017 0.00004 -0.00181 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00054 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00002 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 -0.00007 -0.00011 -0.00013 0.00000 107 2S 0.00012 -0.00169 -0.00222 -0.00239 0.00000 108 9 H 1S 0.00000 -0.00002 -0.00011 -0.00004 -0.00010 109 2S -0.00004 0.00048 -0.00279 -0.00127 -0.00296 110 10 H 1S 0.00000 -0.00002 -0.00011 -0.00004 -0.00010 111 2S -0.00004 0.00051 -0.00280 -0.00136 -0.00288 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00009 0.00012 0.00001 0.00021 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 0.00009 0.00012 0.00001 0.00021 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.62985 22 3PX 0.00000 0.13350 23 3PY 0.00000 0.00000 0.29041 24 3PZ 0.00000 0.00000 0.00000 0.39245 25 4XX 0.00147 0.00000 0.00000 0.00000 0.00127 26 4YY -0.01072 0.00000 0.00000 0.00000 -0.00005 27 4ZZ -0.00488 0.00000 0.00000 0.00000 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00043 -0.00326 -0.00010 0.00000 -0.00027 32 2S -0.00763 0.03054 0.00095 0.00000 0.00365 33 2PX 0.01666 0.05663 0.00223 0.00000 0.00286 34 2PY -0.00040 0.00026 -0.00596 0.00000 0.00017 35 2PZ 0.00000 0.00000 0.00000 -0.00560 0.00000 36 3S -0.04406 0.02416 0.00139 0.00000 0.00313 37 3PX -0.00433 0.01266 0.00067 0.00000 0.00080 38 3PY -0.00001 -0.00015 0.00059 0.00000 0.00007 39 3PZ 0.00000 0.00000 0.00000 0.00785 0.00000 40 4XX 0.00560 0.00649 0.00033 0.00000 0.00030 41 4YY -0.00131 -0.00243 0.00000 0.00000 -0.00002 42 4ZZ -0.00072 -0.00255 -0.00011 0.00000 -0.00006 43 4XY 0.00028 0.00001 0.00375 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00477 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 46 4 O 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 47 2S 0.00009 -0.00025 0.00006 0.00000 0.00000 48 2PX -0.00126 -0.00129 0.00002 0.00000 0.00003 49 2PY -0.00059 -0.00049 -0.00004 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 51 3S -0.00094 -0.00371 0.00276 0.00000 0.00004 52 3PX -0.00921 -0.00570 0.00206 0.00000 0.00060 53 3PY -0.00450 -0.00354 0.00000 0.00000 0.00025 54 3PZ 0.00000 0.00000 0.00000 -0.00492 0.00000 55 4XX 0.00020 0.00033 -0.00002 0.00000 0.00000 56 4YY -0.00002 0.00000 -0.00005 0.00000 0.00000 57 4ZZ 0.00005 0.00006 -0.00003 0.00000 0.00000 58 4XY -0.00007 -0.00006 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S -0.00014 -0.00021 -0.00001 0.00000 0.00000 63 2PX -0.00032 -0.00044 0.00000 0.00000 0.00000 64 2PY -0.00001 0.00001 -0.00008 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 66 3S -0.00165 -0.00139 -0.00024 0.00000 0.00000 67 3PX 0.00133 0.00109 0.00068 0.00000 0.00006 68 3PY 0.00013 0.00024 -0.00040 0.00000 -0.00001 69 3PZ 0.00000 0.00000 0.00000 -0.00122 0.00000 70 4XX 0.00000 0.00007 0.00002 0.00000 0.00000 71 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00001 0.00000 0.00007 0.00000 0.00000 77 2S -0.00025 0.00003 -0.00127 0.00000 0.00000 78 2PX -0.00010 0.00000 -0.00018 0.00000 0.00000 79 2PY -0.00031 0.00010 -0.00217 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00053 0.00000 81 3S -0.00094 0.00036 -0.01407 0.00000 0.00004 82 3PX -0.00067 0.00016 -0.00087 0.00000 0.00001 83 3PY -0.00027 0.00040 -0.00687 0.00000 -0.00003 84 3PZ 0.00000 0.00000 0.00000 -0.00492 0.00000 85 4XX 0.00003 0.00000 0.00015 0.00000 0.00000 86 4YY 0.00000 -0.00001 0.00093 0.00000 0.00000 87 4ZZ -0.00001 0.00000 0.00004 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00002 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00006 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00004 -0.00003 0.00034 0.00000 0.00000 97 3PX 0.00002 0.00001 0.00028 0.00000 0.00000 98 3PY 0.00021 -0.00002 0.00055 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00257 -0.00149 -0.00283 0.00000 0.00009 107 2S -0.01087 -0.00504 -0.00890 0.00000 0.00011 108 9 H 1S -0.00024 -0.00174 -0.00101 -0.00283 0.00003 109 2S 0.00563 -0.00805 -0.00529 -0.01306 -0.00006 110 10 H 1S -0.00021 -0.00175 -0.00108 -0.00276 0.00003 111 2S 0.00582 -0.00809 -0.00564 -0.01274 -0.00006 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00003 0.00001 -0.00008 0.00002 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00001 0.00000 -0.00004 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00001 -0.00007 0.00003 0.00000 118 14 H 1S -0.00002 -0.00005 -0.00004 0.00003 0.00000 119 2S 0.00110 0.00056 0.00010 0.00146 -0.00003 120 15 H 1S -0.00002 -0.00005 -0.00004 0.00003 0.00000 121 2S 0.00109 0.00056 0.00010 0.00146 -0.00003 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00006 0.00013 0.00001 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00198 27 4ZZ 0.00002 0.00033 28 4XY 0.00000 0.00000 0.00108 29 4XZ 0.00000 0.00000 0.00000 0.00033 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00097 31 3 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 32 2S -0.00004 -0.00019 0.00015 0.00000 0.00000 33 2PX 0.00021 -0.00028 0.00047 0.00000 0.00000 34 2PY -0.00001 0.00000 0.00162 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00149 0.00001 36 3S 0.00020 -0.00033 0.00007 0.00000 0.00000 37 3PX 0.00032 -0.00003 0.00004 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00080 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00072 0.00002 40 4XX 0.00003 -0.00005 0.00005 0.00000 0.00000 41 4YY 0.00001 0.00000 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00002 0.00000 -0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00003 -0.00001 -0.00004 0.00000 0.00000 52 3PX 0.00011 0.00002 0.00008 0.00000 0.00000 53 3PY 0.00005 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00001 55 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00000 0.00001 0.00000 0.00000 67 3PX -0.00006 0.00001 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00005 0.00002 0.00000 0.00000 82 3PX 0.00001 0.00001 -0.00002 0.00000 0.00000 83 3PY 0.00022 0.00003 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00003 0.00000 0.00010 0.00000 0.00000 107 2S 0.00054 -0.00002 0.00027 0.00000 0.00000 108 9 H 1S -0.00001 0.00000 0.00002 0.00005 -0.00001 109 2S -0.00035 0.00004 0.00001 0.00013 -0.00005 110 10 H 1S -0.00001 0.00000 0.00002 0.00005 -0.00001 111 2S -0.00036 0.00004 0.00001 0.00013 -0.00005 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 -0.00001 0.00001 -0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 -0.00001 0.00001 -0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.04937 32 2S -0.01253 0.31443 33 2PX 0.00000 0.00000 0.30491 34 2PY 0.00000 0.00000 0.00000 0.43811 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.43511 36 3S -0.02948 0.21462 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06139 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10198 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10438 40 4XX -0.00123 -0.00356 0.00000 0.00000 0.00000 41 4YY -0.00147 0.00023 0.00000 0.00000 0.00000 42 4ZZ -0.00147 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00001 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00001 0.00000 0.00000 67 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 -0.00014 -0.00014 -0.00020 0.00000 82 3PX 0.00000 -0.00009 0.00013 -0.00031 0.00000 83 3PY 0.00000 -0.00013 -0.00023 -0.00011 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00181 0.03049 0.01195 0.08853 0.00001 107 2S -0.00108 0.01566 0.00571 0.05531 0.00001 108 9 H 1S -0.00178 0.02978 0.00871 0.02318 0.06787 109 2S -0.00083 0.01285 0.00450 0.01411 0.04242 110 10 H 1S -0.00178 0.02978 0.00866 0.02499 0.06614 111 2S -0.00082 0.01278 0.00448 0.01519 0.04130 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.23995 37 3PX 0.00000 0.04249 38 3PY 0.00000 0.00000 0.07570 39 3PZ 0.00000 0.00000 0.00000 0.08004 40 4XX -0.00442 0.00000 0.00000 0.00000 0.00327 41 4YY 0.00155 0.00000 0.00000 0.00000 -0.00038 42 4ZZ 0.00168 0.00000 0.00000 0.00000 -0.00042 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00002 0.00007 -0.00001 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00004 0.00022 0.00001 0.00000 0.00000 52 3PX 0.00024 0.00073 -0.00010 0.00000 0.00000 53 3PY 0.00007 0.00016 0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00005 0.00008 0.00000 0.00000 0.00000 67 3PX 0.00001 -0.00006 -0.00001 0.00000 0.00000 68 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00001 -0.00002 -0.00001 0.00000 0.00000 77 2S -0.00016 0.00031 0.00011 0.00000 0.00000 78 2PX -0.00028 0.00029 0.00044 0.00000 0.00000 79 2PY -0.00001 0.00010 -0.00026 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 81 3S -0.00165 0.00103 0.00043 0.00000 -0.00001 82 3PX -0.00161 0.00102 0.00190 0.00000 0.00000 83 3PY -0.00003 -0.00020 -0.00111 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 85 4XX 0.00006 -0.00002 -0.00003 0.00000 0.00000 86 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00005 -0.00002 0.00002 0.00000 0.00000 97 3PX 0.00002 -0.00003 -0.00005 0.00000 0.00000 98 3PY 0.00006 -0.00010 0.00008 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.03766 0.00770 0.05005 0.00001 -0.00108 107 2S 0.02119 0.00510 0.04751 0.00001 -0.00131 108 9 H 1S 0.03771 0.00541 0.01295 0.03881 -0.00124 109 2S 0.01697 0.00360 0.01202 0.03562 -0.00203 110 10 H 1S 0.03775 0.00538 0.01397 0.03786 -0.00124 111 2S 0.01683 0.00356 0.01293 0.03466 -0.00204 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 0.00002 0.00001 0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 -0.00002 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00001 0.00001 0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 -0.00003 -0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00003 -0.00002 -0.00001 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00144 42 4ZZ 0.00003 0.00149 43 4XY 0.00000 0.00000 0.00197 44 4XZ 0.00000 0.00000 0.00000 0.00190 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00104 46 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00004 0.00000 -0.00003 0.00000 0.00000 82 3PX 0.00006 -0.00001 0.00002 0.00000 0.00000 83 3PY 0.00003 0.00000 -0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00548 -0.00086 0.00271 0.00000 0.00000 107 2S 0.00466 -0.00252 0.00064 0.00000 0.00000 108 9 H 1S -0.00040 0.00297 0.00048 0.00162 0.00251 109 2S -0.00083 0.00284 0.00014 0.00045 0.00055 110 10 H 1S -0.00033 0.00279 0.00052 0.00157 0.00264 111 2S -0.00068 0.00267 0.00015 0.00043 0.00058 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 O 1S 2.07283 47 2S -0.04050 0.49218 48 2PX 0.00000 0.00000 0.65538 49 2PY 0.00000 0.00000 0.00000 0.63123 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.76340 51 3S -0.03597 0.40566 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.17564 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.18643 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.27331 55 4XX -0.00058 0.00010 0.00000 0.00000 0.00000 56 4YY -0.00053 -0.00156 0.00000 0.00000 0.00000 57 4ZZ -0.00045 -0.00405 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00002 -0.00005 -0.00025 0.00000 62 2S -0.00004 0.00082 0.00253 0.01385 0.00000 63 2PX -0.00015 0.00296 0.00000 0.01281 0.00000 64 2PY -0.00057 0.01198 0.01052 0.04244 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S 0.00085 -0.01322 0.00122 0.01276 0.00000 67 3PX -0.00001 0.00028 -0.00076 0.00599 0.00000 68 3PY -0.00016 0.00208 0.00537 0.00741 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00477 70 4XX 0.00001 -0.00026 0.00001 0.00059 0.00000 71 4YY -0.00011 0.00288 0.00321 0.00174 0.00000 72 4ZZ 0.00000 -0.00015 -0.00007 -0.00048 0.00000 73 4XY -0.00006 0.00129 -0.00011 0.00421 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00229 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00001 -0.00025 0.00025 -0.00067 0.00000 82 3PX 0.00006 -0.00103 -0.00079 -0.00138 0.00000 83 3PY 0.00001 -0.00021 0.00013 -0.00022 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00053 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00001 -0.00016 0.00009 -0.00039 0.00000 97 3PX 0.00000 -0.00006 -0.00002 -0.00005 0.00000 98 3PY -0.00003 0.00048 -0.00032 0.00097 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 0.00010 0.00000 0.00013 0.00021 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00002 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00001 0.00012 0.00020 118 14 H 1S 0.00000 -0.00002 0.00001 -0.00016 -0.00010 119 2S -0.00004 0.00049 0.00032 -0.00443 -0.00292 120 15 H 1S 0.00000 -0.00002 0.00001 -0.00016 -0.00010 121 2S -0.00004 0.00050 0.00032 -0.00442 -0.00293 122 16 H 1S 0.00000 -0.00007 -0.00027 0.00002 0.00000 123 2S 0.00012 -0.00169 -0.00494 0.00032 0.00000 51 52 53 54 55 51 3S 0.62988 52 3PX 0.00000 0.19940 53 3PY 0.00000 0.00000 0.22452 54 3PZ 0.00000 0.00000 0.00000 0.39245 55 4XX -0.00292 0.00000 0.00000 0.00000 0.00121 56 4YY -0.00633 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00488 0.00000 0.00000 0.00000 0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00043 -0.00024 -0.00313 0.00000 0.00000 62 2S -0.00763 0.00222 0.02926 0.00000 -0.00011 63 2PX 0.00543 -0.00406 0.01427 0.00000 -0.00013 64 2PY 0.01084 0.00481 0.03814 0.00000 0.00042 65 2PZ 0.00000 0.00000 0.00000 -0.00560 0.00000 66 3S -0.04406 -0.00115 0.02669 0.00000 -0.00018 67 3PX -0.00088 -0.00301 0.00799 0.00000 -0.00054 68 3PY -0.00345 0.00408 0.00472 0.00000 0.00037 69 3PZ 0.00000 0.00000 0.00000 0.00785 0.00000 70 4XX -0.00211 -0.00107 0.00227 0.00000 0.00005 71 4YY 0.00598 0.00352 0.00109 0.00000 -0.00018 72 4ZZ -0.00072 -0.00004 -0.00262 0.00000 -0.00001 73 4XY 0.00070 0.00048 0.00186 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00063 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00422 0.00000 76 6 O 1S 0.00000 -0.00001 0.00001 0.00000 0.00000 77 2S 0.00009 -0.00001 -0.00018 0.00000 0.00000 78 2PX -0.00156 -0.00083 -0.00069 0.00000 0.00002 79 2PY -0.00029 -0.00007 -0.00021 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 81 3S -0.00094 0.00296 -0.00391 0.00000 0.00001 82 3PX -0.01172 -0.00208 -0.00561 0.00000 0.00037 83 3PY -0.00199 0.00126 -0.00075 0.00000 0.00012 84 3PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 85 4XX -0.00008 -0.00007 0.00004 0.00000 0.00000 86 4YY 0.00014 -0.00004 0.00012 0.00000 0.00000 87 4ZZ 0.00005 -0.00001 0.00005 0.00000 0.00000 88 4XY 0.00004 0.00018 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00014 -0.00003 -0.00019 0.00000 0.00000 93 2PX -0.00004 0.00003 -0.00026 0.00000 0.00000 94 2PY -0.00029 -0.00019 -0.00009 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 96 3S -0.00166 0.00055 -0.00219 0.00000 0.00001 97 3PX -0.00017 0.00001 -0.00020 0.00000 -0.00002 98 3PY 0.00163 -0.00185 0.00363 0.00000 -0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00123 0.00000 100 4XX 0.00002 0.00000 0.00002 0.00000 0.00000 101 4YY -0.00003 -0.00003 0.00005 0.00000 0.00000 102 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 103 4XY 0.00001 0.00000 0.00004 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 -0.00002 -0.00001 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00003 -0.00006 -0.00001 0.00003 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00003 -0.00006 -0.00001 0.00002 0.00000 112 11 H 1S -0.00002 0.00001 -0.00011 0.00003 0.00000 113 2S 0.00114 0.00000 0.00070 0.00149 -0.00003 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00006 -0.00010 0.00024 0.00000 0.00000 116 13 H 1S -0.00002 0.00001 -0.00010 0.00003 0.00000 117 2S 0.00106 0.00001 0.00062 0.00144 -0.00002 118 14 H 1S -0.00022 0.00029 -0.00308 -0.00279 -0.00001 119 2S 0.00573 0.00163 -0.01519 -0.01288 -0.00029 120 15 H 1S -0.00022 0.00029 -0.00308 -0.00280 -0.00001 121 2S 0.00572 0.00163 -0.01514 -0.01292 -0.00028 122 16 H 1S -0.00257 -0.00531 0.00099 0.00000 0.00016 123 2S -0.01087 -0.01687 0.00293 0.00000 0.00114 56 57 58 59 60 56 4YY 0.00176 57 4ZZ -0.00001 0.00033 58 4XY 0.00000 0.00000 0.00127 59 4XZ 0.00000 0.00000 0.00000 0.00059 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 C 1S -0.00022 0.00000 -0.00006 0.00000 0.00000 62 2S 0.00326 -0.00019 0.00060 0.00000 0.00000 63 2PX 0.00221 -0.00005 0.00006 0.00000 0.00000 64 2PY 0.00249 -0.00023 0.00027 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00026 0.00125 66 3S 0.00345 -0.00033 0.00012 0.00000 0.00000 67 3PX 0.00111 -0.00001 0.00030 0.00000 0.00000 68 3PY 0.00077 -0.00002 0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00006 0.00068 70 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00016 -0.00002 0.00016 0.00000 0.00000 72 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00025 -0.00002 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 75 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00006 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00006 -0.00001 -0.00003 0.00000 0.00000 82 3PX 0.00036 0.00004 0.00012 0.00000 0.00000 83 3PY 0.00004 0.00000 0.00007 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00002 0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00006 0.00000 -0.00003 0.00000 0.00000 97 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00003 0.00001 0.00003 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00002 -0.00001 0.00000 0.00000 -0.00001 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 -0.00001 0.00000 0.00000 -0.00001 118 14 H 1S 0.00004 0.00000 0.00000 0.00001 0.00004 119 2S -0.00014 0.00004 0.00003 0.00003 0.00005 120 15 H 1S 0.00004 0.00000 0.00000 0.00001 0.00004 121 2S -0.00014 0.00004 0.00003 0.00003 0.00005 122 16 H 1S -0.00001 0.00000 0.00006 0.00000 0.00000 123 2S -0.00024 -0.00002 0.00003 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.04937 62 2S -0.01253 0.31442 63 2PX 0.00000 0.00000 0.40903 64 2PY 0.00000 0.00000 0.00000 0.33398 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43511 66 3S -0.02948 0.21462 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09504 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06833 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10437 70 4XX -0.00142 -0.00044 0.00000 0.00000 0.00000 71 4YY -0.00128 -0.00289 0.00000 0.00000 0.00000 72 4ZZ -0.00147 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00001 0.00000 82 3PX 0.00000 0.00001 0.00002 0.00004 0.00000 83 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00001 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00178 0.02978 0.00764 0.02520 0.06693 119 2S -0.00083 0.01281 0.00496 0.01422 0.04181 120 15 H 1S -0.00178 0.02978 0.00760 0.02509 0.06708 121 2S -0.00083 0.01281 0.00494 0.01416 0.04191 122 16 H 1S -0.00181 0.03049 0.09768 0.00281 0.00000 123 2S -0.00108 0.01567 0.05872 0.00231 0.00000 66 67 68 69 70 66 3S 0.23994 67 3PX 0.00000 0.07152 68 3PY 0.00000 0.00000 0.04666 69 3PZ 0.00000 0.00000 0.00000 0.08004 70 4XX 0.00076 0.00000 0.00000 0.00000 0.00261 71 4YY -0.00363 0.00000 0.00000 0.00000 -0.00043 72 4ZZ 0.00168 0.00000 0.00000 0.00000 -0.00023 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00004 0.00011 0.00012 0.00000 0.00000 82 3PX 0.00026 0.00001 0.00059 0.00000 0.00000 83 3PY 0.00005 0.00003 0.00017 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00001 -0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00005 0.00002 0.00007 0.00000 0.00000 97 3PX 0.00001 0.00002 0.00004 0.00000 0.00000 98 3PY -0.00001 0.00000 -0.00016 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00001 0.00002 0.00000 0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00001 0.00002 0.00000 0.00001 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00003 0.00001 -0.00005 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00001 -0.00005 0.00000 0.00000 118 14 H 1S 0.03773 0.00405 0.01484 0.03829 -0.00104 119 2S 0.01690 0.00432 0.01177 0.03510 -0.00278 120 15 H 1S 0.03773 0.00403 0.01478 0.03838 -0.00104 121 2S 0.01690 0.00430 0.01172 0.03518 -0.00279 122 16 H 1S 0.03766 0.05648 0.00128 0.00000 0.00825 123 2S 0.02120 0.05069 0.00192 0.00000 0.00741 71 72 73 74 75 71 4YY 0.00243 72 4ZZ -0.00016 0.00149 73 4XY 0.00000 0.00000 0.00176 74 4XZ 0.00000 0.00000 0.00000 0.00043 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00252 76 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00052 0.00287 0.00047 0.00055 0.00362 119 2S 0.00005 0.00275 0.00010 0.00009 0.00092 120 15 H 1S -0.00053 0.00289 0.00046 0.00055 0.00362 121 2S 0.00004 0.00276 0.00010 0.00009 0.00092 122 16 H 1S -0.00142 -0.00086 0.00027 0.00000 0.00000 123 2S -0.00344 -0.00252 0.00002 0.00000 0.00000 76 77 78 79 80 76 6 O 1S 2.07283 77 2S -0.04050 0.49218 78 2PX 0.00000 0.00000 0.71405 79 2PY 0.00000 0.00000 0.00000 0.57254 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.76341 81 3S -0.03597 0.40567 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.23190 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.13019 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.27332 85 4XX -0.00044 -0.00474 0.00000 0.00000 0.00000 86 4YY -0.00067 0.00328 0.00000 0.00000 0.00000 87 4ZZ -0.00045 -0.00405 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 -0.00002 -0.00011 -0.00020 0.00000 92 2S -0.00004 0.00082 0.00587 0.01052 0.00000 93 2PX -0.00021 0.00457 0.00388 0.01639 0.00000 94 2PY -0.00051 0.01037 0.01915 0.02636 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 96 3S 0.00085 -0.01323 0.00614 0.00784 0.00000 97 3PX -0.00008 0.00095 -0.00063 0.00690 0.00000 98 3PY -0.00008 0.00141 0.00765 0.00408 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00477 100 4XX -0.00001 0.00029 -0.00046 0.00115 0.00000 101 4YY -0.00004 0.00127 0.00458 -0.00005 0.00000 102 4ZZ 0.00000 -0.00015 -0.00022 -0.00034 0.00000 103 4XY -0.00011 0.00236 0.00017 0.00425 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00098 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00171 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00001 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00009 0.00007 0.00005 0.00020 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00001 0.00010 0.00008 0.00006 0.00021 112 11 H 1S 0.00000 -0.00002 -0.00012 -0.00003 -0.00010 113 2S -0.00004 0.00051 -0.00375 -0.00040 -0.00289 114 12 H 1S 0.00000 -0.00007 0.00001 -0.00026 0.00000 115 2S 0.00012 -0.00169 0.00023 -0.00485 0.00000 116 13 H 1S 0.00000 -0.00002 -0.00012 -0.00003 -0.00010 117 2S -0.00004 0.00048 -0.00363 -0.00044 -0.00295 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.62990 82 3PX 0.00000 0.30291 83 3PY 0.00000 0.00000 0.12105 84 3PZ 0.00000 0.00000 0.00000 0.39246 85 4XX -0.01243 0.00000 0.00000 0.00000 0.00227 86 4YY 0.00317 0.00000 0.00000 0.00000 -0.00006 87 4ZZ -0.00488 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00043 -0.00155 -0.00182 0.00000 -0.00004 92 2S -0.00763 0.01448 0.01702 0.00000 0.00092 93 2PX 0.00231 -0.00231 0.01302 0.00000 0.00004 94 2PY 0.01395 0.02443 0.01803 0.00000 0.00248 95 2PZ 0.00000 0.00000 0.00000 -0.00560 0.00000 96 3S -0.04405 0.01530 0.01024 0.00000 0.00178 97 3PX -0.00130 -0.00406 0.00642 0.00000 -0.00021 98 3PY -0.00304 0.01114 0.00025 0.00000 0.00192 99 3PZ 0.00000 0.00000 0.00000 0.00785 0.00000 100 4XX 0.00165 -0.00152 0.00197 0.00000 -0.00005 101 4YY 0.00047 0.00674 -0.00045 0.00000 0.00034 102 4ZZ -0.00072 -0.00141 -0.00125 0.00000 -0.00001 103 4XY 0.00245 0.00000 0.00140 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00188 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00297 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00006 0.00018 -0.00004 0.00000 0.00000 108 9 H 1S -0.00002 -0.00009 0.00000 0.00003 0.00000 109 2S 0.00105 0.00039 0.00023 0.00144 -0.00002 110 10 H 1S -0.00002 -0.00010 0.00001 0.00003 0.00000 111 2S 0.00114 0.00046 0.00024 0.00149 -0.00002 112 11 H 1S -0.00021 -0.00278 -0.00004 -0.00276 0.00000 113 2S 0.00581 -0.01410 0.00039 -0.01276 -0.00032 114 12 H 1S -0.00257 0.00032 -0.00464 0.00000 0.00000 115 2S -0.01087 0.00099 -0.01493 0.00000 0.00001 116 13 H 1S -0.00024 -0.00268 -0.00007 -0.00283 0.00000 117 2S 0.00564 -0.01362 0.00026 -0.01305 -0.00032 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 -0.00005 -0.00002 0.00002 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00003 -0.00005 -0.00002 0.00003 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00101 87 4ZZ 0.00003 0.00033 88 4XY 0.00000 0.00000 0.00106 89 4XZ 0.00000 0.00000 0.00000 0.00103 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 91 7 C 1S -0.00009 0.00000 -0.00015 0.00000 0.00000 92 2S 0.00124 -0.00019 0.00160 0.00000 0.00000 93 2PX 0.00230 -0.00009 -0.00005 0.00000 0.00000 94 2PY -0.00137 -0.00020 0.00192 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00051 0.00099 96 3S 0.00108 -0.00033 0.00054 0.00000 0.00000 97 3PX 0.00121 0.00000 0.00003 0.00000 0.00000 98 3PY -0.00101 -0.00002 0.00009 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00033 0.00041 100 4XX 0.00006 0.00001 0.00003 0.00000 0.00000 101 4YY 0.00007 -0.00003 -0.00011 0.00000 0.00000 102 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 103 4XY -0.00010 -0.00002 0.00015 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00010 105 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00005 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00003 -0.00001 0.00001 -0.00001 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00004 -0.00001 0.00001 -0.00001 0.00000 112 11 H 1S -0.00001 0.00000 0.00005 0.00001 0.00004 113 2S -0.00018 0.00004 0.00010 -0.00004 0.00012 114 12 H 1S 0.00023 0.00000 -0.00001 0.00000 0.00000 115 2S 0.00096 -0.00002 -0.00004 0.00000 0.00000 116 13 H 1S -0.00001 0.00000 0.00005 0.00001 0.00004 117 2S -0.00017 0.00004 0.00009 -0.00004 0.00013 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.04937 92 2S -0.01253 0.31442 93 2PX 0.00000 0.00000 0.40052 94 2PY 0.00000 0.00000 0.00000 0.34251 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.43511 96 3S -0.02948 0.21461 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.08860 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.07476 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.10437 100 4XX -0.00140 -0.00100 0.00000 0.00000 0.00000 101 4YY -0.00130 -0.00233 0.00000 0.00000 0.00000 102 4ZZ -0.00147 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00178 0.02978 0.03365 -0.00007 0.06620 113 2S -0.00082 0.01279 0.01974 -0.00011 0.04134 114 12 H 1S -0.00181 0.03049 0.04108 0.05940 0.00001 115 2S -0.00108 0.01566 0.02709 0.03393 0.00001 116 13 H 1S -0.00178 0.02977 0.03200 -0.00005 0.06780 117 2S -0.00083 0.01284 0.01878 -0.00012 0.04237 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.23993 97 3PX 0.00000 0.06325 98 3PY 0.00000 0.00000 0.05491 99 3PZ 0.00000 0.00000 0.00000 0.08004 100 4XX -0.00065 0.00000 0.00000 0.00000 0.00079 101 4YY -0.00223 0.00000 0.00000 0.00000 -0.00019 102 4ZZ 0.00168 0.00000 0.00000 0.00000 0.00007 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S -0.00003 -0.00004 0.00001 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00003 -0.00005 0.00001 0.00000 0.00000 112 11 H 1S 0.03775 0.01930 0.00001 0.03790 0.00020 113 2S 0.01684 0.01658 -0.00012 0.03470 0.00081 114 12 H 1S 0.03766 0.02245 0.03531 0.00001 -0.00036 115 2S 0.02119 0.02312 0.02949 0.00000 -0.00092 116 13 H 1S 0.03771 0.01836 0.00003 0.03877 0.00009 117 2S 0.01697 0.01578 -0.00013 0.03558 0.00065 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00003 0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 0.00000 0.00003 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00280 102 4ZZ -0.00046 0.00149 103 4XY 0.00000 0.00000 0.00272 104 4XZ 0.00000 0.00000 0.00000 0.00208 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 106 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00125 0.00279 -0.00001 0.00415 0.00005 113 2S -0.00339 0.00268 0.00000 0.00099 0.00002 114 12 H 1S 0.00274 -0.00086 0.00473 0.00000 0.00000 115 2S 0.00397 -0.00252 0.00095 0.00000 0.00000 116 13 H 1S -0.00124 0.00297 -0.00001 0.00406 0.00007 117 2S -0.00336 0.00283 0.00001 0.00097 0.00003 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21762 107 2S 0.10899 0.14133 108 9 H 1S -0.00050 -0.00747 0.21670 109 2S -0.00757 -0.02173 0.11055 0.15493 110 10 H 1S -0.00050 -0.00746 -0.00051 -0.00798 0.21665 111 2S -0.00755 -0.02161 -0.00799 -0.02449 0.11040 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00001 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00001 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.15484 112 11 H 1S 0.00000 0.21666 113 2S -0.00002 0.11042 0.15487 114 12 H 1S 0.00000 -0.00050 -0.00755 0.21762 115 2S 0.00001 -0.00746 -0.02162 0.10900 0.14134 116 13 H 1S 0.00000 -0.00051 -0.00799 -0.00050 -0.00747 117 2S 0.00001 -0.00798 -0.02450 -0.00757 -0.02173 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00001 0.00000 0.00001 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21670 117 2S 0.11055 0.15495 118 14 H 1S 0.00000 0.00000 0.21667 119 2S 0.00000 -0.00002 0.11047 0.15489 120 15 H 1S 0.00000 0.00000 -0.00051 -0.00799 0.21668 121 2S 0.00000 0.00001 -0.00799 -0.02450 0.11049 122 16 H 1S 0.00000 0.00000 -0.00050 -0.00756 -0.00050 123 2S 0.00000 0.00001 -0.00746 -0.02167 -0.00746 121 122 123 121 2S 0.15490 122 16 H 1S -0.00756 0.21762 123 2S -0.02167 0.10899 0.14131 Gross orbital populations: 1 1 1 B 1S 1.99235 2 2S 0.50933 3 2PX 0.56782 4 2PY 0.56781 5 2PZ 0.32643 6 3S 0.08976 7 3PX -0.00207 8 3PY -0.00197 9 3PZ 0.17420 10 4XX 0.04098 11 4YY 0.04098 12 4ZZ -0.02943 13 4XY 0.06093 14 4XZ 0.02592 15 4YZ 0.02592 16 2 O 1S 1.99204 17 2S 0.88727 18 2PX 0.84828 19 2PY 1.04373 20 2PZ 1.06687 21 3S 0.93099 22 3PX 0.39308 23 3PY 0.57888 24 3PZ 0.69946 25 4XX 0.01413 26 4YY -0.00347 27 4ZZ -0.01004 28 4XY 0.00587 29 4XZ 0.00292 30 4YZ 0.00298 31 3 C 1S 1.99177 32 2S 0.68780 33 2PX 0.56147 34 2PY 0.75550 35 2PZ 0.75208 36 3S 0.57205 37 3PX 0.15284 38 3PY 0.33242 39 3PZ 0.34135 40 4XX 0.00786 41 4YY 0.00537 42 4ZZ 0.00519 43 4XY 0.01390 44 4XZ 0.01365 45 4YZ 0.00741 46 4 O 1S 1.99204 47 2S 0.88726 48 2PX 0.96792 49 2PY 0.92412 50 2PZ 1.06687 51 3S 0.93099 52 3PX 0.46213 53 3PY 0.50983 54 3PZ 0.69946 55 4XX 0.00715 56 4YY 0.00510 57 4ZZ -0.01004 58 4XY 0.00428 59 4XZ 0.00303 60 4YZ 0.00287 61 5 C 1S 1.99177 62 2S 0.68779 63 2PX 0.71432 64 2PY 0.60264 65 2PZ 0.75207 66 3S 0.57206 67 3PX 0.30112 68 3PY 0.18416 69 3PZ 0.34135 70 4XX 0.00947 71 4YY 0.00581 72 4ZZ 0.00519 73 4XY 0.01185 74 4XZ 0.00286 75 4YZ 0.01819 76 6 O 1S 1.99204 77 2S 0.88726 78 2PX 1.02177 79 2PY 0.87026 80 2PZ 1.06687 81 3S 0.93101 82 3PX 0.60263 83 3PY 0.36937 84 3PZ 0.69946 85 4XX -0.00575 86 4YY 0.01388 87 4ZZ -0.01004 88 4XY 0.00840 89 4XZ 0.00290 90 4YZ 0.00300 91 7 C 1S 1.99177 92 2S 0.68780 93 2PX 0.69956 94 2PY 0.61742 95 2PZ 0.75207 96 3S 0.57202 97 3PX 0.27386 98 3PY 0.21137 99 3PZ 0.34134 100 4XX 0.00109 101 4YY 0.00723 102 4ZZ 0.00519 103 4XY 0.01882 104 4XZ 0.01507 105 4YZ 0.00599 106 8 H 1S 0.53458 107 2S 0.31595 108 9 H 1S 0.53259 109 2S 0.31731 110 10 H 1S 0.53252 111 2S 0.31704 112 11 H 1S 0.53253 113 2S 0.31709 114 12 H 1S 0.53458 115 2S 0.31597 116 13 H 1S 0.53258 117 2S 0.31732 118 14 H 1S 0.53255 119 2S 0.31717 120 15 H 1S 0.53255 121 2S 0.31719 122 16 H 1S 0.53458 123 2S 0.31593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.249927 0.414443 -0.027382 0.414405 -0.027354 0.414373 2 O 0.414443 7.953908 0.252445 -0.034908 -0.002217 -0.034911 3 C -0.027382 0.252445 4.853021 0.001430 0.000041 -0.002226 4 O 0.414405 -0.034908 0.001430 7.953935 0.252459 -0.034933 5 C -0.027354 -0.002217 0.000041 0.252459 4.852979 0.001430 6 O 0.414373 -0.034911 -0.002226 -0.034933 0.001430 7.954034 7 C -0.027374 0.001429 0.000041 -0.002237 0.000042 0.252485 8 H 0.003177 -0.037087 0.381719 -0.000022 -0.000029 0.000218 9 H -0.005168 -0.033631 0.370959 -0.000070 0.000025 0.003377 10 H -0.005376 -0.033499 0.370732 -0.000073 0.000025 0.003632 11 H -0.005357 -0.000073 0.000026 0.003620 -0.000072 -0.033511 12 H 0.003177 -0.000022 -0.000029 0.000218 -0.000004 -0.037090 13 H -0.005185 -0.000070 0.000024 0.003390 -0.000067 -0.033631 14 H -0.005272 0.003504 -0.000069 -0.033554 0.370832 -0.000071 15 H -0.005260 0.003487 -0.000069 -0.033557 0.370837 -0.000072 16 H 0.003176 0.000217 -0.000004 -0.037091 0.381735 -0.000022 7 8 9 10 11 12 1 B -0.027374 0.003177 -0.005168 -0.005376 -0.005357 0.003177 2 O 0.001429 -0.037087 -0.033631 -0.033499 -0.000073 -0.000022 3 C 0.000041 0.381719 0.370959 0.370732 0.000026 -0.000029 4 O -0.002237 -0.000022 -0.000070 -0.000073 0.003620 0.000218 5 C 0.000042 -0.000029 0.000025 0.000025 -0.000072 -0.000004 6 O 0.252485 0.000218 0.003377 0.003632 -0.033511 -0.037090 7 C 4.852931 -0.000004 -0.000067 -0.000072 0.370734 0.381717 8 H -0.000004 0.576928 -0.037277 -0.037117 0.000001 -0.000001 9 H -0.000067 -0.037277 0.592732 -0.040977 0.000013 0.000014 10 H -0.000072 -0.037117 -0.040977 0.592293 -0.000024 0.000014 11 H 0.370734 0.000001 0.000013 -0.000024 0.592367 -0.037130 12 H 0.381717 -0.000001 0.000014 0.000014 -0.037130 0.576964 13 H 0.370949 0.000001 -0.000024 0.000014 -0.040982 -0.037276 14 H 0.000024 0.000015 -0.000025 0.000013 0.000014 0.000001 15 H 0.000026 0.000014 0.000013 -0.000024 -0.000025 0.000001 16 H -0.000029 -0.000001 0.000001 0.000001 0.000015 -0.000001 13 14 15 16 1 B -0.005185 -0.005272 -0.005260 0.003176 2 O -0.000070 0.003504 0.003487 0.000217 3 C 0.000024 -0.000069 -0.000069 -0.000004 4 O 0.003390 -0.033554 -0.033557 -0.037091 5 C -0.000067 0.370832 0.370837 0.381735 6 O -0.033631 -0.000071 -0.000072 -0.000022 7 C 0.370949 0.000024 0.000026 -0.000029 8 H 0.000001 0.000015 0.000014 -0.000001 9 H -0.000024 -0.000025 0.000013 0.000001 10 H 0.000014 0.000013 -0.000024 0.000001 11 H -0.040982 0.000014 -0.000025 0.000015 12 H -0.037276 0.000001 0.000001 -0.000001 13 H 0.592758 -0.000024 0.000013 0.000014 14 H -0.000024 0.592508 -0.040984 -0.037199 15 H 0.000013 -0.040984 0.592546 -0.037203 16 H 0.000014 -0.037199 -0.037203 0.576909 Mulliken atomic charges: 1 1 B 0.611050 2 O -0.453015 3 C -0.200658 4 O -0.453013 5 C -0.200660 6 O -0.453080 7 C -0.200594 8 H 0.149468 9 H 0.150105 10 H 0.150438 11 H 0.150387 12 H 0.149449 13 H 0.150097 14 H 0.150287 15 H 0.150257 16 H 0.149483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611050 2 O -0.453015 3 C 0.249354 4 O -0.453013 5 C 0.249366 6 O -0.453080 7 C 0.249338 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486651 2 O -0.935239 3 C 0.581956 4 O -0.935247 5 C 0.582075 6 O -0.935302 7 C 0.582101 8 H -0.041633 9 H -0.050778 10 H -0.049845 11 H -0.049926 12 H -0.041691 13 H -0.050767 14 H -0.050326 15 H -0.050383 16 H -0.041646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486651 2 O -0.935239 3 C 0.439700 4 O -0.935247 5 C 0.439720 6 O -0.935302 7 C 0.439717 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0005 Z= -0.0015 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4661 YY= -38.4719 ZZ= -41.3273 XY= -0.0012 XZ= 0.0002 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9557 YY= 0.9499 ZZ= -1.9055 XY= -0.0012 XZ= 0.0002 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2496 YYY= 10.2042 ZZZ= 0.0270 XYY= 4.2571 XXY= -10.2127 XXZ= -0.0170 XZZ= -0.0004 YZZ= -0.0009 YYZ= -0.0256 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.3962 YYYY= -518.2568 ZZZZ= -57.2008 XXXY= 0.0002 XXXZ= 0.0040 YYYX= -0.0056 YYYZ= -0.0053 ZZZX= -0.0317 ZZZY= 0.0246 XXYY= -172.7764 XXZZ= -101.4768 YYZZ= -101.4461 XXYZ= -0.0172 YYXZ= 0.0839 ZZXY= -0.0016 N-N= 3.168597020446D+02 E-N=-1.500843650736D+03 KE= 3.670921374976D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14361 29.02239 2 (A)--O -19.14361 29.02266 3 (A)--O -19.14360 29.02273 4 (A)--O -10.22581 15.88463 5 (A)--O -10.22579 15.88463 6 (A)--O -10.22578 15.88462 7 (A)--O -6.79169 10.79831 8 (A)--O -1.04166 2.48593 9 (A)--O -1.00126 2.63882 10 (A)--O -1.00125 2.63888 11 (A)--O -0.69298 1.63727 12 (A)--O -0.68110 1.64328 13 (A)--O -0.68109 1.64330 14 (A)--O -0.52533 1.80167 15 (A)--O -0.49712 1.65220 16 (A)--O -0.49711 1.65215 17 (A)--O -0.46192 1.24788 18 (A)--O -0.43555 1.17966 19 (A)--O -0.43554 1.17970 20 (A)--O -0.42997 1.51416 21 (A)--O -0.42996 1.51416 22 (A)--O -0.41283 1.33989 23 (A)--O -0.33263 1.54289 24 (A)--O -0.32255 2.23570 25 (A)--O -0.31301 2.05765 26 (A)--O -0.31299 2.05757 27 (A)--O -0.27612 2.18170 28 (A)--O -0.27611 2.18165 29 (A)--V 0.08698 1.42657 30 (A)--V 0.09591 1.26578 31 (A)--V 0.12230 1.13868 32 (A)--V 0.12232 1.13889 33 (A)--V 0.14958 1.79498 34 (A)--V 0.16250 0.94069 35 (A)--V 0.16937 1.74476 36 (A)--V 0.16938 1.74286 37 (A)--V 0.17679 1.19974 38 (A)--V 0.17680 1.20125 39 (A)--V 0.18169 1.01640 40 (A)--V 0.18171 1.01756 41 (A)--V 0.20823 1.37290 42 (A)--V 0.27559 1.73166 43 (A)--V 0.36956 1.65370 44 (A)--V 0.36966 1.65408 45 (A)--V 0.42827 1.41092 46 (A)--V 0.50726 1.92323 47 (A)--V 0.50734 1.92328 48 (A)--V 0.53531 2.17668 49 (A)--V 0.55496 2.31904 50 (A)--V 0.56687 1.68886 51 (A)--V 0.56689 1.68890 52 (A)--V 0.61555 1.73413 53 (A)--V 0.62193 3.04145 54 (A)--V 0.62202 3.04072 55 (A)--V 0.67934 2.67291 56 (A)--V 0.68732 2.01035 57 (A)--V 0.68733 2.01037 58 (A)--V 0.84244 2.76751 59 (A)--V 0.84669 2.57580 60 (A)--V 0.84671 2.57603 61 (A)--V 0.85618 2.65499 62 (A)--V 0.85618 2.65471 63 (A)--V 0.86772 2.54771 64 (A)--V 0.90392 2.48113 65 (A)--V 0.93970 2.77601 66 (A)--V 0.93970 2.77616 67 (A)--V 0.97646 2.47525 68 (A)--V 1.02097 3.49561 69 (A)--V 1.02100 3.48680 70 (A)--V 1.02330 2.60981 71 (A)--V 1.02333 2.60637 72 (A)--V 1.08310 2.65649 73 (A)--V 1.11386 2.44847 74 (A)--V 1.11396 2.44795 75 (A)--V 1.19017 3.52158 76 (A)--V 1.25373 2.24462 77 (A)--V 1.25375 2.24471 78 (A)--V 1.38105 3.05114 79 (A)--V 1.43439 2.76675 80 (A)--V 1.43458 2.76667 81 (A)--V 1.50942 2.63381 82 (A)--V 1.53299 2.64281 83 (A)--V 1.53302 2.64215 84 (A)--V 1.56352 3.45870 85 (A)--V 1.56353 3.45851 86 (A)--V 1.56827 2.72562 87 (A)--V 1.64669 2.89791 88 (A)--V 1.73640 2.90177 89 (A)--V 1.73644 2.90144 90 (A)--V 1.82583 3.20695 91 (A)--V 1.95192 3.56289 92 (A)--V 1.95194 3.56302 93 (A)--V 2.00012 3.24612 94 (A)--V 2.07450 3.93033 95 (A)--V 2.07459 3.93045 96 (A)--V 2.08396 3.80212 97 (A)--V 2.08841 3.32438 98 (A)--V 2.08850 3.32651 99 (A)--V 2.10730 3.51466 100 (A)--V 2.16411 3.45535 101 (A)--V 2.24234 3.48213 102 (A)--V 2.24246 3.47839 103 (A)--V 2.25287 3.72205 104 (A)--V 2.25305 3.71819 105 (A)--V 2.35584 3.73758 106 (A)--V 2.41569 3.72570 107 (A)--V 2.51703 4.19985 108 (A)--V 2.51712 4.20000 109 (A)--V 2.55749 3.76165 110 (A)--V 2.55760 3.76174 111 (A)--V 2.73617 4.61043 112 (A)--V 2.83442 4.64898 113 (A)--V 2.83454 4.64921 114 (A)--V 2.96457 4.50609 115 (A)--V 3.11410 4.84880 116 (A)--V 3.11425 4.84898 117 (A)--V 3.63991 8.08825 118 (A)--V 4.06475 10.76741 119 (A)--V 4.15391 10.72893 120 (A)--V 4.15401 10.72830 121 (A)--V 4.29967 10.73174 122 (A)--V 4.29971 10.73281 123 (A)--V 4.33371 10.47187 Total kinetic energy from orbitals= 3.670921374976D+02 Exact polarizability: 58.514 0.000 58.510 -0.003 0.010 41.480 Approx polarizability: 70.178 0.000 70.179 -0.004 0.009 56.095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000002398 -0.000038189 -0.000014875 2 8 0.000022857 0.000013771 -0.000000391 3 6 -0.000014431 -0.000002169 0.000014093 4 8 -0.000011386 0.000009980 0.000025017 5 6 0.000044060 0.000002704 -0.000038120 6 8 -0.000022448 0.000008517 0.000040943 7 6 0.000005555 0.000003043 -0.000033825 8 1 0.000007571 -0.000000432 -0.000004143 9 1 -0.000007641 0.000007120 -0.000017220 10 1 -0.000004288 -0.000003648 -0.000003065 11 1 -0.000002636 -0.000002001 0.000002838 12 1 -0.000004404 0.000000842 0.000005208 13 1 -0.000001649 0.000000727 0.000005630 14 1 -0.000002053 -0.000008222 0.000003572 15 1 -0.000007513 0.000007500 0.000004767 16 1 -0.000003993 0.000000458 0.000009572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044060 RMS 0.000015447 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 0.000002( 1) -0.000038( 17) -0.000015( 33) 2 O 0.000023( 2) 0.000014( 18) 0.000000( 34) 3 C -0.000014( 3) -0.000002( 19) 0.000014( 35) 4 O -0.000011( 4) 0.000010( 20) 0.000025( 36) 5 C 0.000044( 5) 0.000003( 21) -0.000038( 37) 6 O -0.000022( 6) 0.000009( 22) 0.000041( 38) 7 C 0.000006( 7) 0.000003( 23) -0.000034( 39) 8 H 0.000008( 8) 0.000000( 24) -0.000004( 40) 9 H -0.000008( 9) 0.000007( 25) -0.000017( 41) 10 H -0.000004( 10) -0.000004( 26) -0.000003( 42) 11 H -0.000003( 11) -0.000002( 27) 0.000003( 43) 12 H -0.000004( 12) 0.000001( 28) 0.000005( 44) 13 H -0.000002( 13) 0.000001( 29) 0.000006( 45) 14 H -0.000002( 14) -0.000008( 30) 0.000004( 46) 15 H -0.000008( 15) 0.000007( 31) 0.000005( 47) 16 H -0.000004( 16) 0.000000( 32) 0.000010( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000044060 RMS 0.000015447 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 316.8597020446 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -370.386529332 A.U. after 9 cycles Convg = 0.3396D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14649 -19.14316 -19.14122 -10.23134 -10.22659 Alpha occ. eigenvalues -- -10.21946 -6.79169 -1.04182 -1.00288 -0.99951 Alpha occ. eigenvalues -- -0.69432 -0.68353 -0.67739 -0.52563 -0.49825 Alpha occ. eigenvalues -- -0.49587 -0.46247 -0.43842 -0.43226 -0.43215 Alpha occ. eigenvalues -- -0.42855 -0.41191 -0.33272 -0.32344 -0.31458 Alpha occ. eigenvalues -- -0.31049 -0.27806 -0.27405 Alpha virt. eigenvalues -- 0.08691 0.09535 0.11867 0.12539 0.14962 Alpha virt. eigenvalues -- 0.15984 0.16741 0.17180 0.17520 0.17784 Alpha virt. eigenvalues -- 0.18149 0.18469 0.20915 0.27563 0.36877 Alpha virt. eigenvalues -- 0.37046 0.42824 0.50504 0.50897 0.53577 Alpha virt. eigenvalues -- 0.55491 0.56318 0.57014 0.61598 0.62118 Alpha virt. eigenvalues -- 0.62283 0.67835 0.68528 0.69043 0.84082 Alpha virt. eigenvalues -- 0.84320 0.84891 0.85368 0.86013 0.86897 Alpha virt. eigenvalues -- 0.90377 0.93596 0.94322 0.97681 1.01978 Alpha virt. eigenvalues -- 1.02096 1.02220 1.02568 1.08306 1.11224 Alpha virt. eigenvalues -- 1.11576 1.19017 1.25282 1.25467 1.38100 Alpha virt. eigenvalues -- 1.43325 1.43575 1.50898 1.53107 1.53536 Alpha virt. eigenvalues -- 1.56221 1.56416 1.56890 1.64671 1.73513 Alpha virt. eigenvalues -- 1.73768 1.82586 1.95038 1.95339 2.00005 Alpha virt. eigenvalues -- 2.07185 2.07590 2.08523 2.08668 2.09013 Alpha virt. eigenvalues -- 2.10737 2.16412 2.24180 2.24309 2.25012 Alpha virt. eigenvalues -- 2.25573 2.35591 2.41568 2.51552 2.51863 Alpha virt. eigenvalues -- 2.55633 2.55882 2.73615 2.83404 2.83491 Alpha virt. eigenvalues -- 2.96458 3.11343 3.11493 3.63990 4.06466 Alpha virt. eigenvalues -- 4.15172 4.15620 4.29712 4.30189 4.33412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.250022 0.416978 -0.027163 0.411863 -0.027697 0.414325 2 O 0.416978 7.955281 0.249221 -0.035174 -0.002010 -0.034830 3 C -0.027163 0.249221 4.857563 0.001378 0.000029 -0.002290 4 O 0.411863 -0.035174 0.001378 7.957867 0.254460 -0.034746 5 C -0.027697 -0.002010 0.000029 0.254460 4.850174 0.001472 6 O 0.414325 -0.034830 -0.002290 -0.034746 0.001472 7.948754 7 C -0.027244 0.001440 0.000048 -0.002378 0.000048 0.253611 8 H 0.003062 -0.036698 0.382294 -0.000022 -0.000032 0.000214 9 H -0.005077 -0.033446 0.371996 -0.000070 0.000026 0.003269 10 H -0.005274 -0.033322 0.371771 -0.000072 0.000027 0.003516 11 H -0.005633 -0.000074 0.000025 0.003659 -0.000076 -0.033659 12 H 0.003255 -0.000022 -0.000027 0.000212 -0.000004 -0.036727 13 H -0.005448 -0.000071 0.000023 0.003427 -0.000071 -0.033777 14 H -0.005098 0.003581 -0.000068 -0.033588 0.371266 -0.000070 15 H -0.005086 0.003564 -0.000067 -0.033590 0.371270 -0.000071 16 H 0.003211 0.000227 -0.000004 -0.037850 0.379242 -0.000022 7 8 9 10 11 12 1 B -0.027244 0.003062 -0.005077 -0.005274 -0.005633 0.003255 2 O 0.001440 -0.036698 -0.033446 -0.033322 -0.000074 -0.000022 3 C 0.000048 0.382294 0.371996 0.371771 0.000025 -0.000027 4 O -0.002378 -0.000022 -0.000070 -0.000072 0.003659 0.000212 5 C 0.000048 -0.000032 0.000026 0.000027 -0.000076 -0.000004 6 O 0.253611 0.000214 0.003269 0.003516 -0.033659 -0.036727 7 C 4.851642 -0.000004 -0.000064 -0.000070 0.369170 0.383426 8 H -0.000004 0.569967 -0.036428 -0.036279 0.000001 -0.000001 9 H -0.000064 -0.036428 0.585591 -0.040098 0.000013 0.000014 10 H -0.000070 -0.036279 -0.040098 0.585185 -0.000024 0.000014 11 H 0.369170 0.000001 0.000013 -0.000024 0.600684 -0.037066 12 H 0.383426 -0.000001 0.000014 0.000014 -0.037066 0.569139 13 H 0.369418 0.000001 -0.000024 0.000014 -0.042170 -0.037198 14 H 0.000023 0.000014 -0.000025 0.000013 0.000014 0.000001 15 H 0.000025 0.000013 0.000014 -0.000024 -0.000025 0.000001 16 H -0.000030 -0.000001 0.000001 0.000001 0.000015 -0.000001 13 14 15 16 1 B -0.005448 -0.005098 -0.005086 0.003211 2 O -0.000071 0.003581 0.003564 0.000227 3 C 0.000023 -0.000068 -0.000067 -0.000004 4 O 0.003427 -0.033588 -0.033590 -0.037850 5 C -0.000071 0.371266 0.371270 0.379242 6 O -0.033777 -0.000070 -0.000071 -0.000022 7 C 0.369418 0.000023 0.000025 -0.000030 8 H 0.000001 0.000014 0.000013 -0.000001 9 H -0.000024 -0.000025 0.000014 0.000001 10 H 0.000014 0.000013 -0.000024 0.000001 11 H -0.042170 0.000014 -0.000025 0.000015 12 H -0.037198 0.000001 0.000001 -0.000001 13 H 0.600900 -0.000024 0.000013 0.000015 14 H -0.000024 0.591511 -0.040700 -0.038123 15 H 0.000013 -0.040700 0.591557 -0.038128 16 H 0.000015 -0.038123 -0.038128 0.591991 Mulliken atomic charges: 1 1 B 0.611003 2 O -0.454646 3 C -0.204729 4 O -0.455375 5 C -0.198123 6 O -0.448967 7 C -0.199060 8 H 0.153899 9 H 0.154308 10 H 0.154623 11 H 0.145147 12 H 0.154985 13 H 0.144973 14 H 0.151271 15 H 0.151236 16 H 0.139456 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611003 2 O -0.454646 3 C 0.258101 4 O -0.455375 5 C 0.243840 6 O -0.448967 7 C 0.246045 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486598 2 O -0.939032 3 C 0.578621 4 O -0.935950 5 C 0.583722 6 O -0.930700 7 C 0.583623 8 H -0.036646 9 H -0.046184 10 H -0.045302 11 H -0.054708 12 H -0.037173 13 H -0.055457 14 H -0.050111 15 H -0.050172 16 H -0.051128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486598 2 O -0.939032 3 C 0.450489 4 O -0.935950 5 C 0.432310 6 O -0.930700 7 C 0.436285 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2801 Y= -0.0006 Z= -0.0015 Tot= 0.2801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5099 YY= -38.4307 ZZ= -41.3277 XY= 0.0758 XZ= 0.0004 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9129 YY= 0.9921 ZZ= -1.9050 XY= 0.0758 XZ= 0.0004 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6799 YYY= 10.2676 ZZZ= 0.0275 XYY= 3.4483 XXY= -10.1895 XXZ= -0.0161 XZZ= -0.2093 YZZ= -0.0717 YYZ= -0.0279 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.2075 YYYY= -517.2231 ZZZZ= -57.2024 XXXY= 2.2603 XXXZ= 0.0037 YYYX= -0.2734 YYYZ= -0.0108 ZZZX= -0.0334 ZZZY= 0.0226 XXYY= -172.9170 XXZZ= -101.3457 YYZZ= -101.5811 XXYZ= -0.0160 YYXZ= 0.0882 ZZXY= -0.0428 N-N= 3.168597020446D+02 E-N=-1.500843338572D+03 KE= 3.670921458253D+02 Exact polarizability: 58.510 0.048 58.506 -0.004 0.010 41.477 Approx polarizability: 70.123 0.083 70.251 -0.005 0.009 56.096 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.003664101 -0.001048961 0.000038028 2 8 0.002793481 0.001105072 -0.000012084 3 6 -0.001978296 -0.000083377 0.000002544 4 8 0.002691633 -0.000588493 -0.000009698 5 6 -0.001211901 0.000867453 -0.000002436 6 8 0.001298456 0.000321568 -0.000009103 7 6 -0.000809193 -0.000281566 -0.000003736 8 1 0.000070328 0.000223558 0.000002447 9 1 0.000161964 -0.000123866 -0.000152862 10 1 0.000148556 -0.000137138 0.000145358 11 1 0.000072852 0.000038318 -0.000193349 12 1 0.000073473 -0.000117846 0.000001578 13 1 0.000065003 0.000039047 0.000193198 14 1 -0.000049907 -0.000126200 -0.000035785 15 1 -0.000046016 -0.000130409 0.000036162 16 1 0.000383668 0.000042842 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664101 RMS 0.000916134 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 316.8597020446 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -370.386530742 A.U. after 9 cycles Convg = 0.2249D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14604 -19.14406 -19.14077 -10.23212 -10.22498 Alpha occ. eigenvalues -- -10.22029 -6.79169 -1.04182 -1.00294 -0.99946 Alpha occ. eigenvalues -- -0.69443 -0.68318 -0.67763 -0.52564 -0.49813 Alpha occ. eigenvalues -- -0.49599 -0.46252 -0.43823 -0.43237 -0.43215 Alpha occ. eigenvalues -- -0.42861 -0.41190 -0.33272 -0.32336 -0.31480 Alpha occ. eigenvalues -- -0.31033 -0.27805 -0.27405 Alpha virt. eigenvalues -- 0.08691 0.09528 0.11900 0.12512 0.14982 Alpha virt. eigenvalues -- 0.15988 0.16699 0.17176 0.17530 0.17735 Alpha virt. eigenvalues -- 0.18162 0.18540 0.20896 0.27562 0.36878 Alpha virt. eigenvalues -- 0.37045 0.42824 0.50494 0.50910 0.53575 Alpha virt. eigenvalues -- 0.55491 0.56318 0.57014 0.61599 0.62118 Alpha virt. eigenvalues -- 0.62284 0.67797 0.68631 0.68978 0.84094 Alpha virt. eigenvalues -- 0.84248 0.84989 0.85332 0.86038 0.86872 Alpha virt. eigenvalues -- 0.90371 0.93603 0.94323 0.97677 1.01976 Alpha virt. eigenvalues -- 1.02093 1.02225 1.02566 1.08308 1.11222 Alpha virt. eigenvalues -- 1.11577 1.19017 1.25279 1.25470 1.38099 Alpha virt. eigenvalues -- 1.43318 1.43584 1.50897 1.53104 1.53541 Alpha virt. eigenvalues -- 1.56241 1.56380 1.56904 1.64671 1.73508 Alpha virt. eigenvalues -- 1.73772 1.82586 1.95040 1.95338 2.00005 Alpha virt. eigenvalues -- 2.07160 2.07637 2.08500 2.08685 2.08997 Alpha virt. eigenvalues -- 2.10737 2.16413 2.24183 2.24298 2.25029 Alpha virt. eigenvalues -- 2.25564 2.35591 2.41567 2.51561 2.51853 Alpha virt. eigenvalues -- 2.55623 2.55892 2.73615 2.83404 2.83491 Alpha virt. eigenvalues -- 2.96458 3.11329 3.11508 3.63990 4.06467 Alpha virt. eigenvalues -- 4.15165 4.15627 4.29703 4.30197 4.33411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.250023 0.411880 -0.027599 0.416901 -0.027013 0.414384 2 O 0.411880 7.952562 0.255538 -0.034641 -0.002418 -0.034992 3 C -0.027599 0.255538 4.848863 0.001483 0.000053 -0.002164 4 O 0.416901 -0.034641 0.001483 7.950003 0.250424 -0.035118 5 C -0.027013 -0.002418 0.000053 0.250424 4.856082 0.001389 6 O 0.414384 -0.034992 -0.002164 -0.035118 0.001389 7.959345 7 C -0.027492 0.001418 0.000035 -0.002094 0.000036 0.251325 8 H 0.003292 -0.037480 0.381085 -0.000022 -0.000027 0.000222 9 H -0.005258 -0.033814 0.369847 -0.000070 0.000023 0.003487 10 H -0.005476 -0.033675 0.369619 -0.000073 0.000023 0.003751 11 H -0.005086 -0.000072 0.000027 0.003581 -0.000068 -0.033361 12 H 0.003097 -0.000022 -0.000032 0.000224 -0.000004 -0.037455 13 H -0.004925 -0.000069 0.000025 0.003354 -0.000063 -0.033483 14 H -0.005441 0.003430 -0.000071 -0.033523 0.370396 -0.000072 15 H -0.005429 0.003414 -0.000071 -0.033525 0.370402 -0.000073 16 H 0.003139 0.000207 -0.000004 -0.036340 0.383948 -0.000022 7 8 9 10 11 12 1 B -0.027492 0.003292 -0.005258 -0.005476 -0.005086 0.003097 2 O 0.001418 -0.037480 -0.033814 -0.033675 -0.000072 -0.000022 3 C 0.000035 0.381085 0.369847 0.369619 0.000027 -0.000032 4 O -0.002094 -0.000022 -0.000070 -0.000073 0.003581 0.000224 5 C 0.000036 -0.000027 0.000023 0.000023 -0.000068 -0.000004 6 O 0.251325 0.000222 0.003487 0.003751 -0.033361 -0.037455 7 C 4.854445 -0.000004 -0.000069 -0.000074 0.372221 0.379929 8 H -0.000004 0.583993 -0.038140 -0.037969 0.000001 -0.000001 9 H -0.000069 -0.038140 0.599987 -0.041875 0.000013 0.000014 10 H -0.000074 -0.037969 -0.041875 0.599514 -0.000025 0.000014 11 H 0.372221 0.000001 0.000013 -0.000025 0.584158 -0.037191 12 H 0.379929 -0.000001 0.000014 0.000014 -0.037191 0.584879 13 H 0.372408 0.000001 -0.000024 0.000014 -0.039812 -0.037352 14 H 0.000025 0.000016 -0.000025 0.000013 0.000014 0.000001 15 H 0.000027 0.000014 0.000013 -0.000024 -0.000025 0.000001 16 H -0.000029 -0.000001 0.000001 0.000001 0.000014 -0.000001 13 14 15 16 1 B -0.004925 -0.005441 -0.005429 0.003139 2 O -0.000069 0.003430 0.003414 0.000207 3 C 0.000025 -0.000071 -0.000071 -0.000004 4 O 0.003354 -0.033523 -0.033525 -0.036340 5 C -0.000063 0.370396 0.370402 0.383948 6 O -0.033483 -0.000072 -0.000073 -0.000022 7 C 0.372408 0.000025 0.000027 -0.000029 8 H 0.000001 0.000016 0.000014 -0.000001 9 H -0.000024 -0.000025 0.000013 0.000001 10 H 0.000014 0.000013 -0.000024 0.000001 11 H -0.039812 0.000014 -0.000025 0.000014 12 H -0.037352 0.000001 0.000001 -0.000001 13 H 0.584720 -0.000024 0.000013 0.000013 14 H -0.000024 0.593498 -0.041278 -0.036282 15 H 0.000013 -0.041278 0.593527 -0.036285 16 H 0.000013 -0.036282 -0.036285 0.562226 Mulliken atomic charges: 1 1 B 0.611003 2 O -0.451266 3 C -0.196633 4 O -0.450563 5 C -0.203183 6 O -0.457164 7 C -0.202105 8 H 0.145022 9 H 0.145890 10 H 0.146242 11 H 0.155611 12 H 0.143900 13 H 0.155206 14 H 0.149323 15 H 0.149299 16 H 0.159416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611003 2 O -0.451266 3 C 0.240522 4 O -0.450563 5 C 0.254855 6 O -0.457164 7 C 0.252612 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486596 2 O -0.931299 3 C 0.585193 4 O -0.934418 5 C 0.580297 6 O -0.939970 7 C 0.580466 8 H -0.046613 9 H -0.055375 10 H -0.054389 11 H -0.045106 12 H -0.046129 13 H -0.046038 14 H -0.050479 15 H -0.050529 16 H -0.032206 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486596 2 O -0.931299 3 C 0.428817 4 O -0.934418 5 C 0.447082 6 O -0.939970 7 C 0.443192 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2820 Y= -0.0006 Z= -0.0015 Tot= 0.2820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4265 YY= -38.5140 ZZ= -41.3277 XY= -0.0781 XZ= -0.0001 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9962 YY= 0.9088 ZZ= -1.9050 XY= -0.0781 XZ= -0.0001 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8248 YYY= 10.1383 ZZZ= 0.0265 XYY= 5.0661 XXY= -10.2323 XXZ= -0.0180 XZZ= 0.2090 YZZ= 0.0692 YYZ= -0.0233 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.6607 YYYY= -519.3078 ZZZZ= -57.2023 XXXY= -2.2524 XXXZ= 0.0043 YYYX= 0.2596 YYYZ= 0.0004 ZZZX= -0.0299 ZZZY= 0.0266 XXYY= -172.6480 XXZZ= -101.6130 YYZZ= -101.3137 XXYZ= -0.0183 YYXZ= 0.0797 ZZXY= 0.0385 N-N= 3.168597020446D+02 E-N=-1.500843358168D+03 KE= 3.670921460943D+02 Exact polarizability: 58.515 -0.046 58.502 -0.003 0.009 41.477 Approx polarizability: 70.258 -0.082 70.116 -0.003 0.008 56.096 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.003680161 0.001081845 0.000038340 2 8 -0.002816345 -0.001089143 -0.000015414 3 6 0.001980660 0.000043741 0.000001725 4 8 -0.002692170 0.000537143 -0.000010276 5 6 0.001163119 -0.000765281 -0.000002872 6 8 -0.001322417 -0.000408842 -0.000008024 7 6 0.000833800 0.000338852 -0.000002107 8 1 -0.000089065 -0.000215371 -0.000001636 9 1 -0.000140843 0.000148166 0.000145352 10 1 -0.000148562 0.000141771 -0.000144673 11 1 -0.000059109 -0.000044237 0.000192657 12 1 -0.000084139 0.000107681 -0.000003357 13 1 -0.000056353 -0.000048539 -0.000190103 14 1 0.000048854 0.000119410 0.000054963 15 1 0.000052708 0.000115597 -0.000053918 16 1 -0.000350299 -0.000062795 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680161 RMS 0.000917518 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 316.8597020446 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -370.386530382 A.U. after 9 cycles Convg = 0.3788D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14667 -19.14249 -19.14171 -10.23263 -10.22308 Alpha occ. eigenvalues -- -10.22169 -6.79169 -1.04183 -1.00284 -0.99955 Alpha occ. eigenvalues -- -0.69463 -0.68252 -0.67809 -0.52565 -0.49802 Alpha occ. eigenvalues -- -0.49608 -0.46255 -0.43804 -0.43257 -0.43249 Alpha occ. eigenvalues -- -0.42811 -0.41201 -0.33273 -0.32355 -0.31416 Alpha occ. eigenvalues -- -0.31080 -0.27798 -0.27412 Alpha virt. eigenvalues -- 0.08691 0.09527 0.11868 0.12553 0.14962 Alpha virt. eigenvalues -- 0.15928 0.16769 0.17187 0.17638 0.17743 Alpha virt. eigenvalues -- 0.18042 0.18528 0.20899 0.27562 0.36881 Alpha virt. eigenvalues -- 0.37041 0.42824 0.50480 0.50925 0.53573 Alpha virt. eigenvalues -- 0.55491 0.56301 0.57035 0.61596 0.62122 Alpha virt. eigenvalues -- 0.62279 0.67800 0.68629 0.68977 0.84058 Alpha virt. eigenvalues -- 0.84251 0.84984 0.85438 0.85966 0.86873 Alpha virt. eigenvalues -- 0.90372 0.93586 0.94340 0.97675 1.01976 Alpha virt. eigenvalues -- 1.02101 1.02221 1.02563 1.08306 1.11226 Alpha virt. eigenvalues -- 1.11573 1.19017 1.25282 1.25467 1.38100 Alpha virt. eigenvalues -- 1.43329 1.43571 1.50893 1.53130 1.53518 Alpha virt. eigenvalues -- 1.56209 1.56430 1.56887 1.64671 1.73509 Alpha virt. eigenvalues -- 1.73772 1.82586 1.95038 1.95340 2.00005 Alpha virt. eigenvalues -- 2.07143 2.07667 2.08486 2.08679 2.09005 Alpha virt. eigenvalues -- 2.10737 2.16412 2.24181 2.24299 2.25027 Alpha virt. eigenvalues -- 2.25567 2.35591 2.41567 2.51558 2.51857 Alpha virt. eigenvalues -- 2.55628 2.55887 2.73615 2.83396 2.83499 Alpha virt. eigenvalues -- 2.96458 3.11333 3.11503 3.63990 4.06466 Alpha virt. eigenvalues -- 4.15167 4.15625 4.29689 4.30215 4.33409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.250021 0.415856 -0.027109 0.415879 -0.027295 0.411431 2 O 0.415856 7.948585 0.251940 -0.034968 -0.002173 -0.034650 3 C -0.027109 0.251940 4.854024 0.001412 0.000041 -0.002424 4 O 0.415879 -0.034968 0.001412 7.957797 0.249928 -0.035133 5 C -0.027295 -0.002173 0.000041 0.249928 4.856453 0.001394 6 O 0.411431 -0.034650 -0.002424 -0.035133 0.001394 7.955524 7 C -0.027701 0.001484 0.000052 -0.002081 0.000031 0.255424 8 H 0.003200 -0.036444 0.383977 -0.000022 -0.000028 0.000209 9 H -0.005417 -0.033694 0.369844 -0.000071 0.000025 0.003357 10 H -0.005634 -0.033570 0.369578 -0.000074 0.000025 0.003609 11 H -0.005313 -0.000072 0.000025 0.003735 -0.000072 -0.033630 12 H 0.003264 -0.000022 -0.000028 0.000226 -0.000004 -0.037756 13 H -0.005136 -0.000070 0.000022 0.003497 -0.000067 -0.033759 14 H -0.005064 0.003418 -0.000066 -0.033362 0.372277 -0.000070 15 H -0.005052 0.003401 -0.000066 -0.033366 0.372279 -0.000071 16 H 0.003064 0.000218 -0.000004 -0.037076 0.381073 -0.000022 7 8 9 10 11 12 1 B -0.027701 0.003200 -0.005417 -0.005634 -0.005313 0.003264 2 O 0.001484 -0.036444 -0.033694 -0.033570 -0.000072 -0.000022 3 C 0.000052 0.383977 0.369844 0.369578 0.000025 -0.000028 4 O -0.002081 -0.000022 -0.000071 -0.000074 0.003735 0.000226 5 C 0.000031 -0.000028 0.000025 0.000025 -0.000072 -0.000004 6 O 0.255424 0.000209 0.003357 0.003609 -0.033630 -0.037756 7 C 4.848905 -0.000004 -0.000070 -0.000076 0.370359 0.379909 8 H -0.000004 0.563937 -0.036692 -0.036557 0.000001 -0.000001 9 H -0.000070 -0.036692 0.597921 -0.041830 0.000013 0.000015 10 H -0.000076 -0.036557 -0.041830 0.597720 -0.000024 0.000015 11 H 0.370359 0.000001 0.000013 -0.000024 0.595888 -0.038150 12 H 0.379909 -0.000001 0.000015 0.000015 -0.038150 0.589759 13 H 0.370558 0.000001 -0.000024 0.000014 -0.041335 -0.038317 14 H 0.000025 0.000014 -0.000025 0.000013 0.000014 0.000001 15 H 0.000027 0.000013 0.000013 -0.000024 -0.000025 0.000001 16 H -0.000032 -0.000001 0.000001 0.000001 0.000014 -0.000001 13 14 15 16 1 B -0.005136 -0.005064 -0.005052 0.003064 2 O -0.000070 0.003418 0.003401 0.000218 3 C 0.000022 -0.000066 -0.000066 -0.000004 4 O 0.003497 -0.033362 -0.033366 -0.037076 5 C -0.000067 0.372277 0.372279 0.381073 6 O -0.033759 -0.000070 -0.000071 -0.000022 7 C 0.370558 0.000025 0.000027 -0.000032 8 H 0.000001 0.000014 0.000013 -0.000001 9 H -0.000024 -0.000025 0.000013 0.000001 10 H 0.000014 0.000013 -0.000024 0.000001 11 H -0.041335 0.000014 -0.000025 0.000014 12 H -0.038317 0.000001 0.000001 -0.000001 13 H 0.596418 -0.000024 0.000013 0.000014 14 H -0.000024 0.583707 -0.039801 -0.036750 15 H 0.000013 -0.039801 0.583757 -0.036755 16 H 0.000014 -0.036750 -0.036755 0.577411 Mulliken atomic charges: 1 1 B 0.611005 2 O -0.449238 3 C -0.201217 4 O -0.456322 5 C -0.203886 6 O -0.453431 7 C -0.196811 8 H 0.158397 9 H 0.146637 10 H 0.146814 11 H 0.148574 12 H 0.141090 13 H 0.148196 14 H 0.155693 15 H 0.155654 16 H 0.148846 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611005 2 O -0.449238 3 C 0.250631 4 O -0.456322 5 C 0.256307 6 O -0.453431 7 C 0.241049 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486600 2 O -0.932127 3 C 0.581880 4 O -0.940115 5 C 0.579202 6 O -0.933441 7 C 0.584880 8 H -0.033603 9 H -0.053541 10 H -0.052752 11 H -0.052364 12 H -0.050029 13 H -0.053313 14 H -0.044947 15 H -0.045008 16 H -0.041322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486600 2 O -0.932127 3 C 0.441984 4 O -0.940115 5 C 0.447925 6 O -0.933441 7 C 0.429174 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.2814 Z= -0.0016 Tot= 0.2814 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3895 YY= -38.5510 ZZ= -41.3277 XY= 0.0404 XZ= -0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0332 YY= 0.8718 ZZ= -1.9050 XY= 0.0404 XZ= -0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3132 YYY= 7.7753 ZZZ= 0.0263 XYY= 4.2371 XXY= -11.0203 XXZ= -0.0171 XZZ= 0.0698 YZZ= -0.2097 YYZ= -0.0261 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -517.6747 YYYY= -521.5434 ZZZZ= -57.2023 XXXY= 0.5852 XXXZ= 0.0042 YYYX= 0.3142 YYYZ= 0.0030 ZZZX= -0.0327 ZZZY= 0.0238 XXYY= -171.5230 XXZZ= -101.5186 YYZZ= -101.4080 XXYZ= -0.0116 YYXZ= 0.0842 ZZXY= -0.1348 N-N= 3.168597020446D+02 E-N=-1.500843347487D+03 KE= 3.670921454521D+02 Exact polarizability: 58.554 0.003 58.462 -0.003 0.008 41.477 Approx polarizability: 70.264 0.067 70.110 -0.003 0.007 56.096 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.001068940 -0.003660224 0.000038780 2 8 0.000476703 0.001738790 -0.000013351 3 6 -0.000351251 -0.000692083 0.000001192 4 8 -0.001163901 0.001827475 -0.000010276 5 6 0.000509380 -0.001413269 -0.000003144 6 8 -0.000242771 0.003179509 -0.000009828 7 6 -0.000583525 -0.001806959 -0.000002680 8 1 0.000106010 0.000264520 0.000004613 9 1 0.000024464 -0.000030910 0.000129224 10 1 0.000011415 -0.000035451 -0.000136791 11 1 0.000188355 0.000042095 -0.000056570 12 1 -0.000222787 0.000279273 -0.000004587 13 1 0.000187415 0.000043568 0.000062989 14 1 0.000021373 0.000146961 -0.000184404 15 1 0.000024933 0.000142571 0.000185220 16 1 -0.000054754 -0.000025867 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660224 RMS 0.000907875 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 316.8597020446 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -370.386529683 A.U. after 9 cycles Convg = 0.2695D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14553 -19.14476 -19.14058 -10.22994 -10.22852 Alpha occ. eigenvalues -- -10.21894 -6.79169 -1.04182 -1.00298 -0.99942 Alpha occ. eigenvalues -- -0.69409 -0.68411 -0.67704 -0.52562 -0.49834 Alpha occ. eigenvalues -- -0.49579 -0.46243 -0.43859 -0.43209 -0.43167 Alpha occ. eigenvalues -- -0.42918 -0.41180 -0.33272 -0.32324 -0.31517 Alpha occ. eigenvalues -- -0.31008 -0.27813 -0.27398 Alpha virt. eigenvalues -- 0.08691 0.09536 0.11900 0.12496 0.14982 Alpha virt. eigenvalues -- 0.16056 0.16660 0.17150 0.17463 0.17775 Alpha virt. eigenvalues -- 0.18235 0.18482 0.20912 0.27563 0.36874 Alpha virt. eigenvalues -- 0.37048 0.42824 0.50521 0.50878 0.53579 Alpha virt. eigenvalues -- 0.55491 0.56338 0.56992 0.61602 0.62114 Alpha virt. eigenvalues -- 0.62288 0.67832 0.68529 0.69045 0.84121 Alpha virt. eigenvalues -- 0.84316 0.84897 0.85267 0.86075 0.86895 Alpha virt. eigenvalues -- 0.90375 0.93614 0.94303 0.97683 1.01977 Alpha virt. eigenvalues -- 1.02090 1.02223 1.02570 1.08308 1.11220 Alpha virt. eigenvalues -- 1.11578 1.19017 1.25279 1.25469 1.38098 Alpha virt. eigenvalues -- 1.43317 1.43585 1.50901 1.53083 1.53557 Alpha virt. eigenvalues -- 1.56264 1.56355 1.56906 1.64671 1.73513 Alpha virt. eigenvalues -- 1.73768 1.82586 1.95040 1.95338 2.00005 Alpha virt. eigenvalues -- 2.07216 2.07546 2.08533 2.08681 2.09003 Alpha virt. eigenvalues -- 2.10737 2.16413 2.24185 2.24305 2.25015 Alpha virt. eigenvalues -- 2.25569 2.35591 2.41568 2.51555 2.51860 Alpha virt. eigenvalues -- 2.55628 2.55887 2.73615 2.83412 2.83483 Alpha virt. eigenvalues -- 2.96458 3.11338 3.11498 3.63990 4.06467 Alpha virt. eigenvalues -- 4.15171 4.15621 4.29727 4.30171 4.33414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.250024 0.412983 -0.027648 0.412904 -0.027403 0.417278 2 O 0.412983 7.959245 0.252949 -0.034847 -0.002264 -0.035172 3 C -0.027648 0.252949 4.852237 0.001447 0.000041 -0.002024 4 O 0.412904 -0.034847 0.001447 7.950110 0.254893 -0.034731 5 C -0.027403 -0.002264 0.000041 0.254893 4.849812 0.001467 6 O 0.417278 -0.035172 -0.002024 -0.034731 0.001467 7.952553 7 C -0.027054 0.001375 0.000031 -0.002390 0.000052 0.249447 8 H 0.003150 -0.037736 0.379240 -0.000022 -0.000031 0.000227 9 H -0.004919 -0.033568 0.372052 -0.000069 0.000025 0.003397 10 H -0.005118 -0.033429 0.371860 -0.000071 0.000025 0.003655 11 H -0.005396 -0.000073 0.000027 0.003509 -0.000072 -0.033394 12 H 0.003090 -0.000022 -0.000031 0.000210 -0.000004 -0.036432 13 H -0.005228 -0.000070 0.000025 0.003288 -0.000067 -0.033504 14 H -0.005483 0.003592 -0.000073 -0.033743 0.369287 -0.000072 15 H -0.005471 0.003575 -0.000073 -0.033744 0.369295 -0.000072 16 H 0.003288 0.000215 -0.000004 -0.037107 0.382398 -0.000022 7 8 9 10 11 12 1 B -0.027054 0.003150 -0.004919 -0.005118 -0.005396 0.003090 2 O 0.001375 -0.037736 -0.033568 -0.033429 -0.000073 -0.000022 3 C 0.000031 0.379240 0.372052 0.371860 0.000027 -0.000031 4 O -0.002390 -0.000022 -0.000069 -0.000071 0.003509 0.000210 5 C 0.000052 -0.000031 0.000025 0.000025 -0.000072 -0.000004 6 O 0.249447 0.000227 0.003397 0.003655 -0.033394 -0.036432 7 C 4.857338 -0.000005 -0.000063 -0.000069 0.371082 0.383327 8 H -0.000005 0.590210 -0.037861 -0.037675 0.000001 -0.000001 9 H -0.000063 -0.037861 0.587568 -0.040134 0.000013 0.000014 10 H -0.000069 -0.037675 -0.040134 0.586895 -0.000025 0.000013 11 H 0.371082 0.000001 0.000013 -0.000025 0.588880 -0.036125 12 H 0.383327 -0.000001 0.000014 0.000013 -0.036125 0.564473 13 H 0.371314 0.000001 -0.000024 0.000014 -0.040644 -0.036251 14 H 0.000022 0.000015 -0.000025 0.000013 0.000014 0.000001 15 H 0.000024 0.000014 0.000014 -0.000024 -0.000025 0.000001 16 H -0.000026 -0.000001 0.000001 0.000001 0.000015 -0.000001 13 14 15 16 1 B -0.005228 -0.005483 -0.005471 0.003288 2 O -0.000070 0.003592 0.003575 0.000215 3 C 0.000025 -0.000073 -0.000073 -0.000004 4 O 0.003288 -0.033743 -0.033744 -0.037107 5 C -0.000067 0.369287 0.369295 0.382398 6 O -0.033504 -0.000072 -0.000072 -0.000022 7 C 0.371314 0.000022 0.000024 -0.000026 8 H 0.000001 0.000015 0.000014 -0.000001 9 H -0.000024 -0.000025 0.000014 0.000001 10 H 0.000014 0.000013 -0.000024 0.000001 11 H -0.040644 0.000014 -0.000025 0.000015 12 H -0.036251 0.000001 0.000001 -0.000001 13 H 0.589135 -0.000024 0.000013 0.000014 14 H -0.000024 0.601460 -0.042189 -0.037652 15 H 0.000013 -0.042189 0.601483 -0.037655 16 H 0.000014 -0.037652 -0.037655 0.576404 Mulliken atomic charges: 1 1 B 0.611002 2 O -0.456752 3 C -0.200057 4 O -0.449636 5 C -0.197454 6 O -0.452602 7 C -0.204407 8 H 0.140473 9 H 0.153581 10 H 0.154069 11 H 0.152212 12 H 0.157739 13 H 0.152009 14 H 0.144855 15 H 0.144835 16 H 0.150132 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611002 2 O -0.456752 3 C 0.248066 4 O -0.449636 5 C 0.242369 6 O -0.452602 7 C 0.257553 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486594 2 O -0.938369 3 C 0.582036 4 O -0.930303 5 C 0.584819 6 O -0.937014 7 C 0.579106 8 H -0.049699 9 H -0.047980 10 H -0.046904 11 H -0.047405 12 H -0.033349 13 H -0.048140 14 H -0.055725 15 H -0.055774 16 H -0.041893 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486594 2 O -0.938369 3 C 0.437454 4 O -0.930303 5 C 0.431426 6 O -0.937014 7 C 0.450212 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.2806 Z= -0.0015 Tot= 0.2806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5435 YY= -38.3971 ZZ= -41.3277 XY= -0.0428 XZ= 0.0004 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8793 YY= 1.0257 ZZ= -1.9050 XY= -0.0428 XZ= 0.0004 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1835 YYY= 12.6291 ZZZ= 0.0276 XYY= 4.2799 XXY= -9.4020 XXZ= -0.0169 XZZ= -0.0711 YZZ= 0.2087 YYZ= -0.0251 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.1299 YYYY= -515.0410 ZZZZ= -57.2024 XXXY= -0.5925 XXXZ= 0.0036 YYYX= -0.3227 YYYZ= -0.0135 ZZZX= -0.0307 ZZZY= 0.0253 XXYY= -174.0469 XXZZ= -101.4375 YYZZ= -101.4895 XXYZ= -0.0229 YYXZ= 0.0836 ZZXY= 0.1326 N-N= 3.168597020446D+02 E-N=-1.500843349225D+03 KE= 3.670921464659D+02 Exact polarizability: 58.460 -0.001 58.557 -0.004 0.011 41.477 Approx polarizability: 70.099 -0.067 70.275 -0.005 0.011 56.096 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001059824 0.003682100 0.000037544 2 8 -0.000518376 -0.001726250 -0.000014140 3 6 0.000365853 0.000665927 0.000003490 4 8 0.001161816 -0.001863565 -0.000009709 5 6 -0.000534120 0.001529447 -0.000002178 6 8 0.000224794 -0.003275759 -0.000007256 7 6 0.000626702 0.001867726 -0.000003301 8 1 -0.000120532 -0.000276732 -0.000003907 9 1 0.000006823 0.000055858 -0.000140890 10 1 -0.000001431 0.000040934 0.000141308 11 1 -0.000185896 -0.000046543 0.000055887 12 1 0.000215211 -0.000263953 0.000002744 13 1 -0.000189748 -0.000051196 -0.000059668 14 1 -0.000023743 -0.000170936 0.000207472 15 1 -0.000019563 -0.000174539 -0.000206859 16 1 0.000052036 0.000007481 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003682100 RMS 0.000925353 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 316.8597020446 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -370.386500765 A.U. after 7 cycles Convg = 0.9233D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14362 -19.14362 -19.14361 -10.22582 -10.22580 Alpha occ. eigenvalues -- -10.22579 -6.79169 -1.04167 -1.00127 -1.00126 Alpha occ. eigenvalues -- -0.69299 -0.68111 -0.68110 -0.52534 -0.49713 Alpha occ. eigenvalues -- -0.49712 -0.46193 -0.43558 -0.43556 -0.42997 Alpha occ. eigenvalues -- -0.42995 -0.41283 -0.33264 -0.32255 -0.31301 Alpha occ. eigenvalues -- -0.31299 -0.27613 -0.27612 Alpha virt. eigenvalues -- 0.08671 0.09614 0.12222 0.12223 0.14952 Alpha virt. eigenvalues -- 0.16251 0.16926 0.16930 0.17651 0.17660 Alpha virt. eigenvalues -- 0.18208 0.18211 0.20828 0.27559 0.36956 Alpha virt. eigenvalues -- 0.36966 0.42827 0.50725 0.50733 0.53530 Alpha virt. eigenvalues -- 0.55495 0.56687 0.56689 0.61558 0.62192 Alpha virt. eigenvalues -- 0.62201 0.67933 0.68731 0.68733 0.84244 Alpha virt. eigenvalues -- 0.84665 0.84667 0.85618 0.85619 0.86766 Alpha virt. eigenvalues -- 0.90395 0.93970 0.93971 0.97648 1.02092 Alpha virt. eigenvalues -- 1.02099 1.02333 1.02337 1.08309 1.11386 Alpha virt. eigenvalues -- 1.11396 1.19017 1.25373 1.25374 1.38103 Alpha virt. eigenvalues -- 1.43439 1.43457 1.50941 1.53298 1.53302 Alpha virt. eigenvalues -- 1.56351 1.56352 1.56827 1.64668 1.73639 Alpha virt. eigenvalues -- 1.73643 1.82582 1.95191 1.95193 2.00011 Alpha virt. eigenvalues -- 2.07450 2.07459 2.08395 2.08840 2.08849 Alpha virt. eigenvalues -- 2.10730 2.16410 2.24232 2.24246 2.25287 Alpha virt. eigenvalues -- 2.25306 2.35583 2.41568 2.51703 2.51711 Alpha virt. eigenvalues -- 2.55748 2.55760 2.73617 2.83441 2.83453 Alpha virt. eigenvalues -- 2.96456 3.11409 3.11424 3.63990 4.06474 Alpha virt. eigenvalues -- 4.15390 4.15400 4.29967 4.29970 4.33370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.250027 0.414418 -0.027381 0.414382 -0.027352 0.414349 2 O 0.414418 7.953915 0.252448 -0.034905 -0.002217 -0.034910 3 C -0.027381 0.252448 4.853131 0.001430 0.000041 -0.002225 4 O 0.414382 -0.034905 0.001430 7.953946 0.252460 -0.034931 5 C -0.027352 -0.002217 0.000041 0.252460 4.853090 0.001430 6 O 0.414349 -0.034910 -0.002225 -0.034931 0.001430 7.954044 7 C -0.027374 0.001429 0.000041 -0.002235 0.000042 0.252488 8 H 0.003178 -0.037082 0.381756 -0.000022 -0.000029 0.000218 9 H -0.005389 -0.034049 0.368688 -0.000070 0.000027 0.003432 10 H -0.005164 -0.033089 0.372837 -0.000073 0.000023 0.003575 11 H -0.005145 -0.000073 0.000024 0.003564 -0.000070 -0.033101 12 H 0.003179 -0.000022 -0.000029 0.000218 -0.000004 -0.037085 13 H -0.005405 -0.000070 0.000025 0.003446 -0.000069 -0.034049 14 H -0.005490 0.003560 -0.000071 -0.033969 0.368577 -0.000071 15 H -0.005046 0.003432 -0.000067 -0.033143 0.372956 -0.000072 16 H 0.003176 0.000217 -0.000004 -0.037091 0.381743 -0.000022 7 8 9 10 11 12 1 B -0.027374 0.003178 -0.005389 -0.005164 -0.005145 0.003179 2 O 0.001429 -0.037082 -0.034049 -0.033089 -0.000073 -0.000022 3 C 0.000041 0.381756 0.368688 0.372837 0.000024 -0.000029 4 O -0.002235 -0.000022 -0.000070 -0.000073 0.003564 0.000218 5 C 0.000042 -0.000029 0.000027 0.000023 -0.000070 -0.000004 6 O 0.252488 0.000218 0.003432 0.003575 -0.033101 -0.037085 7 C 4.853041 -0.000004 -0.000068 -0.000070 0.372840 0.381753 8 H -0.000004 0.576773 -0.038152 -0.036242 0.000001 -0.000001 9 H -0.000068 -0.038152 0.603720 -0.040984 0.000013 0.000015 10 H -0.000070 -0.036242 -0.040984 0.581633 -0.000024 0.000014 11 H 0.372840 0.000001 0.000013 -0.000024 0.581700 -0.036255 12 H 0.381753 -0.000001 0.000015 0.000014 -0.036255 0.576820 13 H 0.368679 0.000001 -0.000025 0.000014 -0.040988 -0.038151 14 H 0.000026 0.000015 -0.000025 0.000013 0.000014 0.000001 15 H 0.000024 0.000014 0.000014 -0.000023 -0.000024 0.000001 16 H -0.000029 -0.000001 0.000001 0.000001 0.000015 -0.000001 13 14 15 16 1 B -0.005405 -0.005490 -0.005046 0.003176 2 O -0.000070 0.003560 0.003432 0.000217 3 C 0.000025 -0.000071 -0.000067 -0.000004 4 O 0.003446 -0.033969 -0.033143 -0.037091 5 C -0.000069 0.368577 0.372956 0.381743 6 O -0.034049 -0.000071 -0.000072 -0.000022 7 C 0.368679 0.000026 0.000024 -0.000029 8 H 0.000001 0.000015 0.000014 -0.000001 9 H -0.000025 -0.000025 0.000014 0.000001 10 H 0.000014 0.000013 -0.000023 0.000001 11 H -0.040988 0.000014 -0.000024 0.000015 12 H -0.038151 0.000001 0.000001 -0.000001 13 H 0.603740 -0.000024 0.000013 0.000014 14 H -0.000024 0.603412 -0.040979 -0.038078 15 H 0.000013 -0.040979 0.581802 -0.036331 16 H 0.000014 -0.038078 -0.036331 0.576906 Mulliken atomic charges: 1 1 B 0.611037 2 O -0.453002 3 C -0.200644 4 O -0.453005 5 C -0.200646 6 O -0.453070 7 C -0.200580 8 H 0.149577 9 H 0.142854 10 H 0.157557 11 H 0.157511 12 H 0.149550 13 H 0.142850 14 H 0.143091 15 H 0.157432 16 H 0.149488 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611037 2 O -0.453002 3 C 0.249345 4 O -0.453005 5 C 0.249364 6 O -0.453070 7 C 0.249331 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486704 2 O -0.935271 3 C 0.581974 4 O -0.935263 5 C 0.582029 6 O -0.935349 7 C 0.582057 8 H -0.041524 9 H -0.056904 10 H -0.043830 11 H -0.043884 12 H -0.041560 13 H -0.056867 14 H -0.056396 15 H -0.044310 16 H -0.041608 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486704 2 O -0.935271 3 C 0.439717 4 O -0.935263 5 C 0.439716 6 O -0.935349 7 C 0.439746 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0006 Z= -0.2007 Tot= 0.2008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4661 YY= -38.4714 ZZ= -41.3294 XY= -0.0015 XZ= 0.0002 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9562 YY= 0.9509 ZZ= -1.9071 XY= -0.0015 XZ= 0.0002 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2469 YYY= 10.2045 ZZZ= -0.3683 XYY= 4.2519 XXY= -10.2129 XXZ= -0.6589 XZZ= 0.0013 YZZ= -0.0022 YYZ= -0.6673 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.3999 YYYY= -518.2461 ZZZZ= -57.2102 XXXY= 0.0018 XXXZ= 0.4651 YYYX= -0.0070 YYYZ= -0.3795 ZZZX= -0.0317 ZZZY= 0.0246 XXYY= -172.7695 XXZZ= -101.4856 YYZZ= -101.4549 XXYZ= 0.3573 YYXZ= -0.3773 ZZXY= -0.0051 N-N= 3.168597020446D+02 E-N=-1.500843359207D+03 KE= 3.670921067367D+02 Exact polarizability: 58.505 0.002 58.501 -0.003 0.010 41.480 Approx polarizability: 70.178 0.001 70.179 -0.004 0.009 56.100 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000006738 0.000013890 -0.001046823 2 8 -0.000020734 0.000012131 0.000750933 3 6 0.000010340 -0.000026042 -0.000638556 4 8 -0.000003925 -0.000027725 0.000754732 5 6 -0.000012615 0.000062084 -0.000643276 6 8 -0.000004050 -0.000044349 0.000755940 7 6 0.000005799 0.000029230 -0.000643871 8 1 -0.000003404 0.000011646 -0.000113985 9 1 -0.000043238 0.000172207 0.000181639 10 1 0.000058544 -0.000159893 0.000167052 11 1 -0.000164645 0.000029933 0.000165753 12 1 0.000003728 -0.000009074 -0.000115162 13 1 0.000168336 -0.000035533 0.000187762 14 1 -0.000112847 -0.000136603 0.000192710 15 1 0.000113620 0.000118327 0.000159949 16 1 -0.000001649 -0.000010229 -0.000114798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046823 RMS 0.000304438 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.8597020446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 123 RedAO= T NBF= 123 NBsUse= 123 1.00D-06 NBFU= 123 The nuclear repulsion energy is now 316.8597020446 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -370.386498493 A.U. after 7 cycles Convg = 0.9460D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 52.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14362 -19.14362 -19.14361 -10.22582 -10.22580 Alpha occ. eigenvalues -- -10.22579 -6.79169 -1.04167 -1.00127 -1.00126 Alpha occ. eigenvalues -- -0.69299 -0.68111 -0.68110 -0.52534 -0.49713 Alpha occ. eigenvalues -- -0.49712 -0.46192 -0.43556 -0.43554 -0.42998 Alpha occ. eigenvalues -- -0.42997 -0.41284 -0.33263 -0.32256 -0.31302 Alpha occ. eigenvalues -- -0.31300 -0.27613 -0.27611 Alpha virt. eigenvalues -- 0.08674 0.09613 0.12222 0.12225 0.14954 Alpha virt. eigenvalues -- 0.16248 0.16930 0.16933 0.17645 0.17650 Alpha virt. eigenvalues -- 0.18210 0.18216 0.20827 0.27559 0.36956 Alpha virt. eigenvalues -- 0.36966 0.42826 0.50725 0.50733 0.53531 Alpha virt. eigenvalues -- 0.55496 0.56686 0.56688 0.61554 0.62192 Alpha virt. eigenvalues -- 0.62202 0.67935 0.68732 0.68734 0.84243 Alpha virt. eigenvalues -- 0.84659 0.84663 0.85623 0.85626 0.86764 Alpha virt. eigenvalues -- 0.90399 0.93972 0.93973 0.97646 1.02087 Alpha virt. eigenvalues -- 1.02091 1.02336 1.02344 1.08310 1.11385 Alpha virt. eigenvalues -- 1.11396 1.19016 1.25373 1.25374 1.38105 Alpha virt. eigenvalues -- 1.43439 1.43458 1.50941 1.53298 1.53302 Alpha virt. eigenvalues -- 1.56352 1.56353 1.56827 1.64669 1.73639 Alpha virt. eigenvalues -- 1.73643 1.82583 1.95191 1.95193 2.00011 Alpha virt. eigenvalues -- 2.07449 2.07458 2.08396 2.08841 2.08850 Alpha virt. eigenvalues -- 2.10730 2.16411 2.24235 2.24246 2.25287 Alpha virt. eigenvalues -- 2.25304 2.35583 2.41569 2.51703 2.51711 Alpha virt. eigenvalues -- 2.55749 2.55760 2.73617 2.83442 2.83453 Alpha virt. eigenvalues -- 2.96456 3.11410 3.11425 3.63990 4.06474 Alpha virt. eigenvalues -- 4.15391 4.15400 4.29967 4.29970 4.33370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.250032 0.414420 -0.027379 0.414380 -0.027352 0.414350 2 O 0.414420 7.953915 0.252446 -0.034906 -0.002217 -0.034909 3 C -0.027379 0.252446 4.853130 0.001430 0.000041 -0.002228 4 O 0.414380 -0.034906 0.001430 7.953936 0.252463 -0.034930 5 C -0.027352 -0.002217 0.000041 0.252463 4.853087 0.001430 6 O 0.414350 -0.034909 -0.002228 -0.034930 0.001430 7.954037 7 C -0.027371 0.001429 0.000041 -0.002238 0.000042 0.252486 8 H 0.003174 -0.037093 0.381700 -0.000022 -0.000029 0.000218 9 H -0.004952 -0.033214 0.373090 -0.000071 0.000023 0.003322 10 H -0.005592 -0.033912 0.368491 -0.000072 0.000027 0.003689 11 H -0.005573 -0.000072 0.000028 0.003677 -0.000074 -0.033924 12 H 0.003174 -0.000022 -0.000029 0.000218 -0.000004 -0.037096 13 H -0.004969 -0.000070 0.000022 0.003335 -0.000065 -0.033215 14 H -0.005058 0.003449 -0.000068 -0.033141 0.372948 -0.000071 15 H -0.005478 0.003543 -0.000071 -0.033972 0.368578 -0.000071 16 H 0.003176 0.000217 -0.000004 -0.037091 0.381746 -0.000022 7 8 9 10 11 12 1 B -0.027371 0.003174 -0.004952 -0.005592 -0.005573 0.003174 2 O 0.001429 -0.037093 -0.033214 -0.033912 -0.000072 -0.000022 3 C 0.000041 0.381700 0.373090 0.368491 0.000028 -0.000029 4 O -0.002238 -0.000022 -0.000071 -0.000072 0.003677 0.000218 5 C 0.000042 -0.000029 0.000023 0.000027 -0.000074 -0.000004 6 O 0.252486 0.000218 0.003322 0.003689 -0.033924 -0.037096 7 C 4.853040 -0.000004 -0.000065 -0.000074 0.368490 0.381700 8 H -0.000004 0.577062 -0.036410 -0.038001 0.000001 -0.000001 9 H -0.000065 -0.036410 0.581922 -0.040962 0.000013 0.000014 10 H -0.000074 -0.038001 -0.040962 0.603125 -0.000025 0.000014 11 H 0.368490 0.000001 0.000013 -0.000025 0.603207 -0.038014 12 H 0.381700 -0.000001 0.000014 0.000014 -0.038014 0.577087 13 H 0.373079 0.000001 -0.000024 0.000014 -0.040969 -0.036409 14 H 0.000022 0.000015 -0.000024 0.000013 0.000014 0.000001 15 H 0.000028 0.000014 0.000013 -0.000024 -0.000026 0.000001 16 H -0.000029 -0.000001 0.000001 0.000001 0.000015 -0.000001 13 14 15 16 1 B -0.004969 -0.005058 -0.005478 0.003176 2 O -0.000070 0.003449 0.003543 0.000217 3 C 0.000022 -0.000068 -0.000071 -0.000004 4 O 0.003335 -0.033141 -0.033972 -0.037091 5 C -0.000065 0.372948 0.368578 0.381746 6 O -0.033215 -0.000071 -0.000071 -0.000022 7 C 0.373079 0.000022 0.000028 -0.000029 8 H 0.000001 0.000015 0.000014 -0.000001 9 H -0.000024 -0.000024 0.000013 0.000001 10 H 0.000014 0.000013 -0.000024 0.000001 11 H -0.040969 0.000014 -0.000026 0.000015 12 H -0.036409 0.000001 0.000001 -0.000001 13 H 0.581954 -0.000023 0.000013 0.000014 14 H -0.000023 0.581781 -0.040981 -0.036327 15 H 0.000013 -0.040981 0.603465 -0.038082 16 H 0.000014 -0.036327 -0.038082 0.576892 Mulliken atomic charges: 1 1 B 0.611018 2 O -0.453002 3 C -0.200639 4 O -0.452996 5 C -0.200642 6 O -0.453065 7 C -0.200576 8 H 0.149378 9 H 0.157324 10 H 0.143289 11 H 0.143233 12 H 0.149367 13 H 0.157312 14 H 0.157452 15 H 0.143051 16 H 0.149497 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.611018 2 O -0.453002 3 C 0.249352 4 O -0.452996 5 C 0.249358 6 O -0.453065 7 C 0.249336 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 1.486690 2 O -0.935263 3 C 0.581935 4 O -0.935250 5 C 0.582035 6 O -0.935335 7 C 0.582025 8 H -0.041689 9 H -0.044666 10 H -0.055872 11 H -0.055936 12 H -0.041713 13 H -0.044637 14 H -0.044264 15 H -0.056461 16 H -0.041600 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.486690 2 O -0.935263 3 C 0.439709 4 O -0.935250 5 C 0.439709 6 O -0.935335 7 C 0.439739 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 904.0942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0005 Z= 0.1977 Tot= 0.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4666 YY= -38.4729 ZZ= -41.3270 XY= -0.0008 XZ= 0.0002 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9556 YY= 0.9493 ZZ= -1.9048 XY= -0.0008 XZ= 0.0002 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2489 YYY= 10.2059 ZZZ= 0.4222 XYY= 4.2590 XXY= -10.2144 XXZ= 0.6247 XZZ= -0.0021 YZZ= 0.0004 YYZ= 0.6160 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.3989 YYYY= -518.2740 ZZZZ= -57.1990 XXXY= -0.0015 XXXZ= -0.4570 YYYX= -0.0041 YYYZ= 0.3688 ZZZX= -0.0316 ZZZY= 0.0246 XXYY= -172.7854 XXZZ= -101.4748 YYZZ= -101.4442 XXYZ= -0.3916 YYXZ= 0.5452 ZZXY= 0.0018 N-N= 3.168597020446D+02 E-N=-1.500843431972D+03 KE= 3.670921020704D+02 Exact polarizability: 58.506 0.001 58.504 -0.003 0.010 41.475 Approx polarizability: 70.180 0.000 70.183 -0.004 0.009 56.094 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000005855 0.000013499 0.001123197 2 8 -0.000019561 0.000013302 -0.000778405 3 6 0.000006705 -0.000024502 0.000642468 4 8 -0.000003067 -0.000028541 -0.000774722 5 6 -0.000013149 0.000063334 0.000638023 6 8 -0.000003214 -0.000046068 -0.000773021 7 6 0.000008535 0.000031213 0.000637452 8 1 -0.000005005 0.000003492 0.000114754 9 1 0.000071035 -0.000146898 -0.000177926 10 1 -0.000051939 0.000165417 -0.000177238 11 1 0.000172352 -0.000036758 -0.000179251 12 1 -0.000002107 -0.000004045 0.000113359 13 1 -0.000165388 0.000025253 -0.000171275 14 1 0.000109834 0.000122335 -0.000158573 15 1 -0.000108896 -0.000140625 -0.000192718 16 1 -0.000001990 -0.000010408 0.000113874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123197 RMS 0.000312963 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 2.0005077528D-04 Isotropic polarizability= 52.83 Bohr**3. 1 2 3 1 0.585071D+02 2 0.410727D-03 0.585046D+02 3 -0.315844D-02 0.972311D-02 0.414760D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.4965241660D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 4.3418405437D-04 Max difference in off-diagonal hyperpolarizabilities= 9.5240506315D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.107408D+01 K= 2 block: 1 2 1 0.249179D+02 2 0.108350D+01 -0.249089D+02 K= 3 block: 1 2 3 1 -0.368705D+00 2 0.251638D+00 -0.875102D+00 3 0.122564D-01 -0.118925D-01 0.121677D+01 Full mass-weighted force constant matrix: Low frequencies --- -34.4534 -11.1627 0.0008 0.0009 0.0013 6.6412 Low frequencies --- 11.4282 41.1374 64.3251 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.9681987 16.9912263 37.0486221 Diagonal vibrational hyperpolarizability: 22.0795825 2.6246368 -0.0234023 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -33.8044 40.9347 64.0256 Red. masses -- 1.0242 1.0277 1.0267 Frc consts -- 0.0007 0.0010 0.0025 IR Inten -- 0.0443 0.0917 0.0017 Raman Activ -- 0.1249 0.1189 0.0848 Depolar (P) -- 0.7496 0.7500 0.7489 Depolar (U) -- 0.8569 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 6 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.54 9 1 0.00 -0.01 0.00 0.02 -0.05 0.08 0.01 0.50 -0.31 10 1 0.00 0.01 0.00 -0.02 0.05 0.08 -0.01 -0.49 -0.32 11 1 -0.42 0.27 -0.31 -0.01 0.01 -0.02 -0.01 0.02 0.02 12 1 0.00 0.00 0.55 0.00 0.00 0.01 0.00 0.00 0.06 13 1 0.42 -0.27 -0.30 0.01 -0.01 -0.02 0.01 -0.02 0.02 14 1 0.00 0.02 0.05 -0.44 -0.23 -0.30 -0.05 -0.03 -0.05 15 1 0.00 -0.02 0.05 0.44 0.23 -0.30 0.05 0.03 -0.05 16 1 0.00 0.00 0.02 0.00 0.00 0.56 0.00 0.00 0.05 4 5 6 A A A Frequencies -- 103.0793 174.8574 175.3039 Red. masses -- 3.0956 2.9811 2.9835 Frc consts -- 0.0194 0.0537 0.0540 IR Inten -- 12.1834 4.4098 4.4108 Raman Activ -- 0.0005 0.4905 0.4917 Depolar (P) -- 0.7408 0.7500 0.7500 Depolar (U) -- 0.8511 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.10 0.00 0.00 0.00 -0.10 0.00 2 8 0.00 0.00 0.14 0.08 0.01 -0.01 -0.08 -0.05 -0.01 3 6 0.00 0.00 -0.17 0.09 0.13 0.00 -0.07 0.25 0.00 4 8 0.00 0.00 0.14 0.09 -0.07 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 -0.17 -0.08 -0.17 0.00 0.23 0.08 0.00 6 8 0.00 0.00 0.14 0.02 -0.04 0.01 -0.02 -0.11 0.00 7 6 0.00 0.00 -0.18 -0.25 0.13 0.00 -0.07 -0.09 0.00 8 1 0.00 0.00 -0.28 0.00 0.16 0.00 -0.29 0.34 0.00 9 1 -0.20 -0.02 -0.24 0.13 0.16 0.00 0.06 0.34 0.00 10 1 0.19 0.02 -0.24 0.13 0.16 0.00 0.05 0.34 0.01 11 1 -0.13 -0.15 -0.28 -0.27 0.28 -0.01 -0.07 -0.07 0.00 12 1 0.00 0.00 -0.23 -0.45 -0.02 -0.01 -0.10 -0.11 -0.01 13 1 0.13 0.16 -0.28 -0.26 0.29 -0.01 -0.07 -0.06 0.00 14 1 0.05 -0.19 -0.28 -0.18 -0.12 0.01 0.34 0.03 0.00 15 1 -0.05 0.19 -0.28 -0.17 -0.13 0.01 0.34 0.03 0.00 16 1 0.00 0.00 -0.19 -0.06 -0.32 0.01 0.20 0.28 0.00 7 8 9 A A A Frequencies -- 180.5764 181.4876 299.1225 Red. masses -- 4.4790 4.3590 3.5594 Frc consts -- 0.0861 0.0846 0.1876 IR Inten -- 0.0074 0.0036 0.0001 Raman Activ -- 0.0987 0.1072 1.3997 Depolar (P) -- 0.7499 0.7499 0.0488 Depolar (U) -- 0.8571 0.8571 0.0930 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.04 0.00 0.00 0.36 0.14 -0.08 0.00 3 6 0.00 0.01 0.08 0.00 0.01 -0.14 0.15 0.14 0.00 4 8 0.00 0.00 0.30 0.00 0.00 -0.21 0.01 0.16 0.00 5 6 0.00 -0.01 -0.17 0.00 0.00 0.00 -0.20 0.06 0.00 6 8 0.00 0.00 -0.33 0.00 0.00 -0.15 -0.14 -0.08 0.00 7 6 -0.01 0.00 0.08 -0.01 0.00 0.14 0.05 -0.20 0.00 8 1 0.00 0.01 0.09 0.00 0.01 -0.42 -0.03 0.22 0.00 9 1 0.04 0.00 0.11 -0.32 -0.10 -0.20 0.25 0.21 0.00 10 1 -0.03 0.02 0.11 0.32 0.12 -0.20 0.25 0.22 0.00 11 1 0.07 0.26 0.15 0.07 0.18 0.20 0.06 -0.33 0.01 12 1 -0.02 0.00 0.26 -0.01 0.00 0.26 0.20 -0.08 0.00 13 1 -0.09 -0.24 0.15 -0.08 -0.17 0.20 0.06 -0.32 0.00 14 1 0.19 -0.24 -0.26 -0.10 0.09 0.02 -0.31 0.11 0.00 15 1 -0.20 0.23 -0.26 0.11 -0.09 0.02 -0.31 0.11 0.00 16 1 0.00 -0.01 -0.38 0.00 0.00 0.10 -0.17 -0.13 0.00 10 11 12 A A A Frequencies -- 526.7991 526.8690 665.2732 Red. masses -- 5.5715 5.5730 10.9483 Frc consts -- 0.9110 0.9115 2.8549 IR Inten -- 13.2209 13.2713 52.5266 Raman Activ -- 1.0036 0.9991 0.0001 Depolar (P) -- 0.7500 0.7500 0.2139 Depolar (U) -- 0.8571 0.8571 0.3525 Atom AN X Y Z X Y Z X Y Z 1 5 0.06 0.17 0.00 0.17 -0.06 0.00 0.00 0.00 0.90 2 8 0.02 0.31 0.00 -0.16 0.16 0.00 0.00 0.00 -0.21 3 6 0.05 0.00 0.00 -0.23 -0.05 0.00 0.00 0.00 -0.01 4 8 0.09 -0.12 0.00 0.27 0.22 0.00 0.00 0.00 -0.21 5 6 0.15 -0.17 0.00 -0.06 0.05 0.00 0.00 0.00 -0.01 6 8 -0.32 0.04 0.00 0.11 -0.18 0.00 0.00 0.00 -0.21 7 6 -0.05 -0.17 0.00 -0.05 -0.15 0.00 0.00 0.00 -0.01 8 1 0.32 -0.11 0.00 0.01 -0.15 0.00 0.00 0.00 0.06 9 1 -0.10 -0.10 0.00 -0.33 -0.14 0.01 0.09 0.00 0.03 10 1 -0.11 -0.10 0.00 -0.34 -0.14 -0.01 -0.09 0.00 0.03 11 1 -0.03 -0.39 0.01 -0.05 -0.06 0.00 0.04 0.08 0.03 12 1 0.24 0.05 0.00 -0.15 -0.22 0.00 0.00 0.00 0.06 13 1 -0.02 -0.38 -0.01 -0.05 -0.06 0.00 -0.04 -0.08 0.03 14 1 0.18 -0.17 0.00 -0.26 0.14 -0.01 -0.05 0.08 0.03 15 1 0.18 -0.17 0.00 -0.26 0.14 0.01 0.05 -0.08 0.03 16 1 0.14 -0.09 0.00 -0.01 -0.32 0.00 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 742.9670 1067.1803 1067.4104 Red. masses -- 5.9317 7.2385 7.2536 Frc consts -- 1.9291 4.8571 4.8693 IR Inten -- 0.0000 70.4902 70.4448 Raman Activ -- 10.6519 2.8299 2.8456 Depolar (P) -- 0.1312 0.7500 0.7500 Depolar (U) -- 0.2320 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.25 0.08 0.00 -0.08 0.25 0.00 2 8 0.02 0.28 0.00 0.28 -0.05 0.00 0.19 -0.09 0.00 3 6 0.19 0.02 0.00 -0.35 0.03 0.00 -0.20 -0.01 0.00 4 8 -0.26 -0.13 0.00 0.06 -0.31 0.00 -0.08 0.13 0.00 5 6 -0.12 0.16 0.00 -0.17 0.30 0.00 0.08 -0.20 0.00 6 8 0.24 -0.16 0.00 -0.05 0.01 0.00 0.24 0.25 0.00 7 6 -0.08 -0.18 0.00 -0.02 0.01 0.00 -0.22 -0.34 0.00 8 1 0.44 -0.08 0.00 -0.15 -0.04 0.00 -0.34 0.05 0.00 9 1 0.03 -0.08 0.00 -0.29 0.00 0.02 -0.06 0.06 0.00 10 1 0.02 -0.08 0.00 -0.29 0.00 -0.02 -0.06 0.06 0.00 11 1 -0.08 0.02 0.00 0.00 -0.11 0.01 -0.17 -0.23 0.02 12 1 -0.29 -0.34 0.00 0.16 0.16 0.00 -0.15 -0.27 0.00 13 1 -0.09 0.02 0.00 0.00 -0.11 -0.01 -0.17 -0.23 -0.02 14 1 0.06 0.06 0.00 -0.05 0.20 -0.01 0.14 -0.18 0.02 15 1 0.06 0.06 0.00 -0.05 0.20 0.01 0.14 -0.18 -0.02 16 1 -0.15 0.42 0.00 -0.16 0.33 0.00 0.03 0.06 0.00 16 17 18 A A A Frequencies -- 1153.5041 1193.2975 1193.7252 Red. masses -- 2.7721 1.2671 1.2693 Frc consts -- 2.1732 1.0631 1.0657 IR Inten -- 0.0002 1.3451 0.2801 Raman Activ -- 3.3072 1.3402 6.2386 Depolar (P) -- 0.1064 0.7500 0.7500 Depolar (U) -- 0.1923 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.15 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.04 3 6 -0.13 0.08 0.00 0.00 0.00 -0.05 0.00 0.00 -0.10 4 8 -0.09 0.12 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 -0.15 0.00 0.00 0.00 -0.12 0.00 0.00 0.07 6 8 -0.06 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.03 7 6 0.13 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 8 1 0.32 -0.09 0.00 0.00 0.00 0.11 -0.01 0.00 0.22 9 1 -0.27 -0.11 0.04 0.23 -0.04 0.06 0.48 -0.08 0.13 10 1 -0.28 -0.10 -0.05 -0.23 0.04 0.06 -0.47 0.08 0.13 11 1 0.05 0.30 -0.05 0.14 0.17 0.06 0.19 0.23 0.08 12 1 -0.24 -0.23 0.00 0.00 0.00 0.11 0.00 0.00 0.13 13 1 0.04 0.29 0.05 -0.14 -0.17 0.06 -0.19 -0.23 0.08 14 1 0.23 -0.18 0.05 -0.20 0.52 0.15 0.11 -0.29 -0.08 15 1 0.23 -0.18 -0.05 0.20 -0.52 0.15 -0.11 0.30 -0.08 16 1 -0.08 0.32 0.00 0.00 0.00 0.26 0.00 0.00 -0.14 19 20 21 A A A Frequencies -- 1193.7867 1211.3727 1212.1967 Red. masses -- 1.2696 1.3502 1.3495 Frc consts -- 1.0660 1.1673 1.1684 IR Inten -- 0.0273 9.3359 9.7089 Raman Activ -- 7.3995 8.3934 8.4186 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.05 -0.04 0.00 -0.04 -0.05 0.00 2 8 0.00 0.00 0.04 -0.03 -0.01 0.00 0.02 -0.04 0.00 3 6 0.00 0.00 -0.08 0.02 0.01 0.00 0.00 0.12 0.00 4 8 0.00 0.00 0.00 0.01 0.04 0.00 -0.03 0.00 0.00 5 6 0.00 0.00 -0.01 -0.08 -0.05 0.00 0.07 0.02 0.00 6 8 0.00 0.00 -0.05 0.04 -0.02 0.00 0.03 0.02 0.00 7 6 0.00 0.00 0.11 -0.09 0.06 0.00 -0.05 0.01 0.00 8 1 0.00 0.00 0.16 0.08 -0.02 0.00 0.60 -0.12 0.00 9 1 0.36 -0.06 0.10 -0.03 -0.03 0.01 -0.28 -0.20 0.07 10 1 -0.36 0.06 0.10 -0.03 -0.03 -0.01 -0.29 -0.20 -0.08 11 1 -0.33 -0.41 -0.14 0.03 -0.33 0.07 0.01 -0.14 0.03 12 1 0.00 0.00 -0.24 0.38 0.43 0.00 0.16 0.18 0.00 13 1 0.34 0.41 -0.14 0.03 -0.32 -0.07 0.01 -0.14 -0.03 14 1 -0.02 0.05 0.02 0.26 -0.12 0.06 -0.20 0.08 -0.04 15 1 0.02 -0.05 0.02 0.26 -0.12 -0.06 -0.20 0.09 0.04 16 1 0.00 0.00 0.03 -0.16 0.46 0.00 0.12 -0.36 0.00 22 23 24 A A A Frequencies -- 1254.4734 1398.2468 1398.6100 Red. masses -- 2.0995 3.6282 3.6292 Frc consts -- 1.9466 4.1793 4.1827 IR Inten -- 0.0095 605.5017 606.1116 Raman Activ -- 0.8399 2.9682 2.9021 Depolar (P) -- 0.7093 0.7500 0.7500 Depolar (U) -- 0.8299 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.24 0.32 0.00 0.32 0.24 0.00 2 8 -0.09 -0.09 0.00 -0.02 -0.06 0.00 -0.12 -0.12 0.00 3 6 0.08 0.08 0.00 0.05 0.03 0.00 0.12 0.01 0.00 4 8 0.12 -0.04 0.00 0.11 -0.05 0.00 -0.13 0.01 0.00 5 6 -0.11 0.03 0.00 -0.04 0.07 0.00 0.08 -0.07 0.00 6 8 -0.03 0.12 0.00 0.06 -0.17 0.00 -0.02 -0.04 0.00 7 6 0.03 -0.10 0.00 0.04 0.12 0.00 0.02 0.00 0.00 8 1 0.43 -0.07 0.00 -0.09 0.08 0.00 -0.27 0.14 0.00 9 1 -0.18 -0.17 0.05 -0.18 -0.09 -0.01 -0.36 -0.14 -0.07 10 1 -0.18 -0.17 -0.06 -0.19 -0.09 0.01 -0.37 -0.14 0.07 11 1 -0.06 0.24 -0.06 -0.06 -0.44 -0.06 -0.02 -0.01 -0.03 12 1 -0.26 -0.32 0.00 -0.29 -0.17 0.00 -0.03 -0.04 0.00 13 1 -0.06 0.23 0.05 -0.06 -0.43 0.06 -0.02 -0.01 0.03 14 1 0.23 -0.07 0.05 0.18 -0.15 -0.05 -0.30 0.22 0.04 15 1 0.23 -0.07 -0.05 0.18 -0.15 0.05 -0.30 0.22 -0.04 16 1 -0.16 0.39 0.00 0.02 -0.21 0.00 0.01 0.27 0.00 25 26 27 A A A Frequencies -- 1510.3411 1524.7580 1525.5088 Red. masses -- 1.1344 1.0482 1.0478 Frc consts -- 1.5246 1.4358 1.4367 IR Inten -- 0.0398 1.6466 2.9329 Raman Activ -- 4.8278 26.2830 21.6341 Depolar (P) -- 0.2102 0.7500 0.7500 Depolar (U) -- 0.3474 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.03 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 6 8 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 8 1 0.34 -0.15 0.00 0.01 -0.01 0.05 0.00 0.00 -0.12 9 1 0.28 0.09 0.07 -0.02 -0.02 0.00 0.05 0.05 -0.01 10 1 0.29 0.10 -0.07 0.03 0.03 0.00 -0.05 -0.06 -0.02 11 1 -0.04 -0.30 -0.05 -0.18 0.44 -0.09 0.04 -0.08 0.02 12 1 -0.31 -0.22 0.01 0.02 0.00 -0.71 0.00 0.00 0.13 13 1 -0.04 -0.29 0.06 0.13 -0.44 -0.04 -0.02 0.08 0.00 14 1 -0.23 0.19 0.06 0.08 -0.02 0.00 0.46 -0.09 0.07 15 1 -0.23 0.19 -0.06 -0.09 0.00 0.02 -0.46 0.09 0.06 16 1 -0.04 0.38 0.00 0.00 0.01 0.14 0.00 0.00 0.71 28 29 30 A A A Frequencies -- 1526.6815 1527.3759 1527.5372 Red. masses -- 1.0473 1.0594 1.0621 Frc consts -- 1.4382 1.4561 1.4602 IR Inten -- 4.7142 8.9782 6.9399 Raman Activ -- 15.8670 22.3062 21.8383 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.03 0.00 2 8 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 -0.06 0.01 0.00 0.00 -0.02 0.04 -0.01 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.02 0.01 0.00 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 -0.01 -0.04 0.01 0.00 -0.03 -0.01 0.00 8 1 0.02 -0.02 0.71 -0.08 0.04 0.04 -0.16 0.08 0.09 9 1 -0.33 -0.31 0.02 -0.09 -0.03 -0.02 0.19 -0.41 0.33 10 1 0.28 0.40 0.11 -0.06 0.00 0.02 0.27 -0.32 -0.32 11 1 -0.03 -0.05 -0.02 0.39 0.00 0.30 0.23 0.08 0.18 12 1 0.01 0.01 0.07 -0.19 -0.12 -0.04 -0.01 0.00 0.00 13 1 -0.05 0.04 0.04 0.41 -0.05 -0.30 0.23 0.07 -0.17 14 1 0.08 -0.01 0.01 0.15 0.33 0.28 -0.14 -0.17 -0.17 15 1 -0.06 0.01 0.00 0.15 0.33 -0.27 -0.15 -0.17 0.17 16 1 0.00 -0.02 0.11 0.00 -0.11 0.00 -0.01 0.16 0.01 31 32 33 A A A Frequencies -- 1531.2248 1543.5106 1543.8589 Red. masses -- 1.0499 1.4271 1.4176 Frc consts -- 1.4504 2.0032 1.9908 IR Inten -- 0.0299 101.0430 100.9709 Raman Activ -- 11.9798 4.7553 4.9143 Depolar (P) -- 0.7488 0.7500 0.7500 Depolar (U) -- 0.8564 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.13 -0.06 0.00 -0.06 -0.13 0.00 2 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.06 0.05 0.00 3 6 -0.01 0.03 0.00 -0.01 0.01 0.00 0.07 0.01 0.00 4 8 -0.01 0.00 0.00 -0.06 0.03 0.00 0.03 0.00 0.00 5 6 -0.02 -0.03 0.00 -0.03 0.05 0.00 0.02 -0.02 0.00 6 8 0.01 -0.01 0.00 -0.01 0.06 0.00 0.00 0.05 0.00 7 6 0.03 0.00 0.00 0.02 0.05 0.00 0.02 0.03 0.00 8 1 -0.14 0.07 0.01 -0.05 0.01 0.00 -0.51 0.23 0.01 9 1 0.15 -0.28 0.24 0.06 -0.08 0.07 -0.35 -0.19 -0.04 10 1 0.16 -0.27 -0.24 0.06 -0.08 -0.07 -0.34 -0.19 0.04 11 1 -0.28 0.01 -0.21 0.02 -0.33 -0.02 -0.10 -0.20 -0.09 12 1 0.13 0.09 0.01 -0.40 -0.29 -0.01 -0.18 -0.13 -0.01 13 1 -0.29 0.02 0.21 0.02 -0.34 0.02 -0.10 -0.20 0.09 14 1 0.17 0.29 0.25 0.26 -0.23 -0.08 -0.20 0.03 -0.03 15 1 0.17 0.29 -0.25 0.26 -0.23 0.08 -0.20 0.03 0.03 16 1 0.01 -0.17 0.00 0.04 -0.45 0.00 -0.04 0.31 0.00 34 35 36 A A A Frequencies -- 3044.2056 3044.4799 3045.9527 Red. masses -- 1.0305 1.0305 1.0311 Frc consts -- 5.6265 5.6274 5.6362 IR Inten -- 84.1073 83.2070 1.5454 Raman Activ -- 1.2737 4.7385 321.4636 Depolar (P) -- 0.0192 0.0093 0.0055 Depolar (U) -- 0.0377 0.0184 0.0110 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 8 1 -0.02 -0.06 0.00 -0.12 -0.30 0.00 -0.11 -0.28 0.00 9 1 -0.03 0.04 0.07 -0.14 0.22 0.38 -0.13 0.21 0.36 10 1 -0.02 0.04 -0.07 -0.14 0.22 -0.37 -0.13 0.21 -0.35 11 1 -0.29 -0.01 0.42 -0.11 0.00 0.16 0.18 0.00 -0.26 12 1 0.23 -0.28 0.00 0.09 -0.11 0.00 -0.13 0.17 0.00 13 1 -0.29 -0.01 -0.43 -0.11 0.00 -0.17 0.18 0.01 0.26 14 1 -0.10 -0.18 0.30 0.10 0.20 -0.32 -0.09 -0.17 0.28 15 1 -0.10 -0.18 -0.30 0.10 0.20 0.32 -0.09 -0.17 -0.28 16 1 0.25 0.04 0.00 -0.27 -0.04 0.00 0.23 0.04 0.00 37 38 39 A A A Frequencies -- 3107.6675 3107.9796 3108.8268 Red. masses -- 1.1065 1.1065 1.1065 Frc consts -- 6.2959 6.2972 6.3010 IR Inten -- 1.3161 11.4848 107.1119 Raman Activ -- 81.4189 74.4700 8.7960 Depolar (P) -- 0.7500 0.7500 0.7491 Depolar (U) -- 0.8571 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.08 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.04 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.04 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 9 1 -0.02 0.03 0.05 -0.12 0.20 0.33 0.17 -0.28 -0.46 10 1 0.02 -0.03 0.05 0.12 -0.21 0.33 -0.17 0.29 -0.46 11 1 0.35 0.00 -0.47 0.17 0.00 -0.23 0.16 0.00 -0.22 12 1 -0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.34 -0.01 -0.47 -0.17 0.00 -0.23 -0.16 0.00 -0.22 14 1 -0.11 -0.20 0.32 0.14 0.26 -0.40 0.09 0.16 -0.25 15 1 0.11 0.20 0.32 -0.14 -0.25 -0.40 -0.09 -0.16 -0.25 16 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 3133.7792 3134.0146 3134.0253 Red. masses -- 1.1053 1.1053 1.1054 Frc consts -- 6.3955 6.3964 6.3972 IR Inten -- 38.9821 27.2166 53.7749 Raman Activ -- 81.8324 85.2017 77.4097 Depolar (P) -- 0.6473 0.6014 0.7181 Depolar (U) -- 0.7859 0.7511 0.8359 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.09 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.08 0.03 0.00 -0.03 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.12 0.31 0.00 0.30 0.78 0.01 9 1 0.00 0.00 0.00 -0.03 0.04 0.09 -0.09 0.12 0.24 10 1 0.00 0.00 0.00 -0.03 0.05 -0.09 -0.09 0.13 -0.25 11 1 -0.17 -0.01 0.26 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.56 0.70 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 13 1 -0.15 -0.02 -0.25 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.06 -0.14 0.24 0.03 0.05 -0.10 15 1 0.00 0.00 0.00 -0.06 -0.14 -0.24 0.03 0.05 0.10 16 1 0.01 0.00 0.00 -0.83 -0.13 0.00 0.32 0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 686.18442 686.409291338.50266 X 0.99982 -0.01899 -0.00001 Y 0.01899 0.99982 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12623 0.12618 0.06471 Rotational constants (GHZ): 2.63011 2.62925 1.34833 1 imaginary frequencies ignored. Zero-point vibrational energy 350785.9 (Joules/Mol) 83.83985 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.90 92.12 148.31 251.58 252.22 (Kelvin) 259.81 261.12 430.37 757.95 758.05 957.18 1068.96 1535.43 1535.76 1659.63 1716.89 1717.50 1717.59 1742.89 1744.08 1804.91 2011.76 2012.29 2173.04 2193.78 2194.86 2196.55 2197.55 2197.78 2203.09 2220.76 2221.27 4379.93 4380.32 4382.44 4471.24 4471.68 4472.90 4508.80 4509.14 4509.16 Zero-point correction= 0.133607 (Hartree/Particle) Thermal correction to Energy= 0.142496 Thermal correction to Enthalpy= 0.143440 Thermal correction to Gibbs Free Energy= 0.098831 Sum of electronic and zero-point Energies= -370.252818 Sum of electronic and thermal Energies= -370.243930 Sum of electronic and thermal Enthalpies= -370.242986 Sum of electronic and thermal Free Energies= -370.287595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.417 27.913 93.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.935 Vibrational 87.640 21.952 26.115 Vibration 1 0.594 1.981 5.213 Vibration 2 0.597 1.971 4.329 Vibration 3 0.605 1.947 3.395 Vibration 4 0.627 1.873 2.383 Vibration 5 0.627 1.873 2.378 Vibration 6 0.630 1.866 2.322 Vibration 7 0.630 1.865 2.313 Vibration 8 0.692 1.675 1.422 Vibration 9 0.882 1.191 0.594 Vibration 10 0.882 1.191 0.594 Q Log10(Q) Ln(Q) Total Bot 0.347514D-45 -45.459027 -104.673278 Total V=0 0.990690D+16 15.995938 36.832008 Vib (Bot) 0.293019D-58 -58.533104 -134.777453 Vib (Bot) 1 0.505411D+01 0.703645 1.620202 Vib (Bot) 2 0.322376D+01 0.508362 1.170547 Vib (Bot) 3 0.198977D+01 0.298802 0.688018 Vib (Bot) 4 0.115067D+01 0.060949 0.140341 Vib (Bot) 5 0.114756D+01 0.059777 0.137641 Vib (Bot) 6 0.111205D+01 0.046126 0.106209 Vib (Bot) 7 0.110612D+01 0.043803 0.100860 Vib (Bot) 8 0.636096D+00 -0.196477 -0.452406 Vib (Bot) 9 0.304491D+00 -0.516426 -1.189115 Vib (Bot) 10 0.304430D+00 -0.516512 -1.189313 Vib (V=0) 0.835336D+03 2.921861 6.727834 Vib (V=0) 1 0.557878D+01 0.746539 1.718970 Vib (V=0) 2 0.376230D+01 0.575453 1.325031 Vib (V=0) 3 0.255163D+01 0.406817 0.936731 Vib (V=0) 4 0.175460D+01 0.244179 0.562243 Vib (V=0) 5 0.175176D+01 0.243474 0.560620 Vib (V=0) 6 0.171929D+01 0.235349 0.541911 Vib (V=0) 7 0.171388D+01 0.233980 0.538760 Vib (V=0) 8 0.130908D+01 0.116968 0.269328 Vib (V=0) 9 0.108542D+01 0.035597 0.081965 Vib (V=0) 10 0.108539D+01 0.035585 0.081937 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417262D+08 7.620409 17.546640 Rotational 0.284229D+06 5.453668 12.557535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000002398 -0.000038189 -0.000014875 2 8 0.000022857 0.000013771 -0.000000391 3 6 -0.000014431 -0.000002169 0.000014093 4 8 -0.000011386 0.000009980 0.000025017 5 6 0.000044060 0.000002704 -0.000038120 6 8 -0.000022448 0.000008517 0.000040943 7 6 0.000005555 0.000003043 -0.000033825 8 1 0.000007571 -0.000000432 -0.000004143 9 1 -0.000007641 0.000007120 -0.000017220 10 1 -0.000004288 -0.000003648 -0.000003065 11 1 -0.000002636 -0.000002001 0.000002838 12 1 -0.000004404 0.000000842 0.000005208 13 1 -0.000001649 0.000000727 0.000005630 14 1 -0.000002053 -0.000008222 0.000003572 15 1 -0.000007513 0.000007500 0.000004767 16 1 -0.000003993 0.000000458 0.000009572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044060 RMS 0.000015447 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 0.000002( 1) -0.000038( 17) -0.000015( 33) 2 O 0.000023( 2) 0.000014( 18) 0.000000( 34) 3 C -0.000014( 3) -0.000002( 19) 0.000014( 35) 4 O -0.000011( 4) 0.000010( 20) 0.000025( 36) 5 C 0.000044( 5) 0.000003( 21) -0.000038( 37) 6 O -0.000022( 6) 0.000009( 22) 0.000041( 38) 7 C 0.000006( 7) 0.000003( 23) -0.000034( 39) 8 H 0.000008( 8) 0.000000( 24) -0.000004( 40) 9 H -0.000008( 9) 0.000007( 25) -0.000017( 41) 10 H -0.000004( 10) -0.000004( 26) -0.000003( 42) 11 H -0.000003( 11) -0.000002( 27) 0.000003( 43) 12 H -0.000004( 12) 0.000001( 28) 0.000005( 44) 13 H -0.000002( 13) 0.000001( 29) 0.000006( 45) 14 H -0.000002( 14) -0.000008( 30) 0.000004( 46) 15 H -0.000008( 15) 0.000007( 31) 0.000005( 47) 16 H -0.000004( 16) 0.000000( 32) 0.000010( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000044060 RMS 0.000015447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00004 0.00007 0.00016 0.00164 0.00360 Eigenvalues --- 0.00362 0.00835 0.00843 0.01324 0.04971 Eigenvalues --- 0.04974 0.06672 0.08948 0.09762 0.09770 Eigenvalues --- 0.10159 0.10169 0.11302 0.12807 0.13747 Eigenvalues --- 0.13753 0.14114 0.14119 0.16805 0.21017 Eigenvalues --- 0.21642 0.21646 0.29489 0.38388 0.38402 Eigenvalues --- 0.50723 0.68019 0.68042 0.77211 0.77234 Eigenvalues --- 0.79744 0.80102 0.84751 0.84785 0.84792 Eigenvalues --- 0.98902 0.98965 Eigenvalue 1 out of range, new value = 0.000043 Eigenvector: 1 X1 -0.00032 Y1 -0.00660 Z1 -0.00020 X2 -0.00010 Y2 -0.01530 Z2 -0.00019 X3 -0.00004 Y3 -0.03548 Z3 -0.00029 X4 -0.00061 Y4 0.02273 Z4 0.00020 X5 -0.00040 Y5 0.06871 Z5 0.00058 X6 -0.00033 Y6 -0.01741 Z6 -0.00020 X7 0.00088 Y7 -0.02579 Z7 -0.00021 X8 0.00017 Y8 -0.04150 Z8 -0.00019 X9 -0.01022 Y9 -0.04022 Z9 -0.00753 X10 0.01000 Y10 -0.04017 Z10 0.00679 X11 -0.48772 Y11 -0.31978 Z11 -0.00855 X12 -0.00528 Y12 0.53245 Z12 0.00034 X13 0.49668 Y13 -0.30848 Z13 0.00789 X14 -0.02181 Y14 0.08461 Z14 0.01980 X15 0.02139 Y15 0.08464 Z15 -0.01860 X16 -0.00065 Y16 0.07321 Z16 0.00085 Angle between quadratic step and forces= 86.61 degrees. Linear search not attempted -- first point. TrRot= -0.000017 -0.000017 0.000057 -1.524127 -0.000115 1.523870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00005 0.00000 0.00000 -0.00012 -0.00014 -0.00009 Y1 -0.00014 -0.00004 0.00000 -0.00027 -0.00029 -0.00043 Z1 0.00033 -0.00001 0.00000 0.00019 0.00024 0.00058 X2 0.05875 0.00002 0.00000 -0.00007 -0.00010 0.05864 Y2 -0.00031 0.00001 0.00000 0.00010 0.00037 0.00006 Z2 2.58573 0.00000 0.00000 0.00018 0.00024 2.58597 X3 2.40763 -0.00001 0.00000 0.00016 0.00012 2.40775 Y3 0.00207 0.00000 0.00000 -0.00015 -0.00034 0.00173 Z3 3.89068 0.00001 0.00000 -0.00031 -0.00024 3.89044 X4 -2.26811 -0.00001 0.00000 -0.00002 -0.00003 -2.26814 Y4 -0.00313 0.00001 0.00000 0.00138 0.00181 -0.00132 Z4 -1.24186 0.00003 0.00000 0.00008 0.00012 -1.24173 X5 -4.57345 0.00004 0.00000 -0.00004 -0.00006 -4.57352 Y5 -0.00502 0.00000 0.00000 0.00379 0.00497 -0.00005 Z5 0.13860 -0.00004 0.00000 -0.00024 -0.00021 0.13839 X6 2.20976 -0.00002 0.00000 -0.00010 -0.00011 2.20965 Y6 0.00294 0.00001 0.00000 -0.00155 -0.00228 0.00066 Z6 -1.34330 0.00004 0.00000 0.00035 0.00041 -1.34288 X7 2.16556 0.00001 0.00000 0.00004 0.00005 2.16560 Y7 0.00347 0.00000 0.00000 -0.00353 -0.00456 -0.00109 Z7 -4.02985 -0.00003 0.00000 0.00026 0.00033 -4.02952 X8 1.99248 0.00001 0.00000 0.00068 0.00064 1.99311 Y8 0.02276 0.00000 0.00000 -0.02188 -0.02173 0.00103 Z8 5.91510 0.00000 0.00000 0.00000 0.00006 5.91517 X9 3.52001 -0.00001 0.00000 0.00958 0.00912 3.52912 Y9 -1.68642 0.00001 0.00000 0.01070 0.01017 -1.67626 Z9 3.44155 -0.00002 0.00000 -0.01735 -0.01708 3.42447 X10 3.53534 0.00000 0.00000 -0.00943 -0.00904 3.52630 Y10 1.67131 0.00000 0.00000 0.01100 0.01047 1.68178 Z10 3.40959 0.00000 0.00000 0.01562 0.01551 3.42510 X11 1.18333 0.00000 0.00000 -0.01718 -0.01674 1.16659 Y11 1.67119 0.00000 0.00000 -0.01434 -0.01521 1.65598 Z11 -4.76713 0.00000 0.00000 -0.00102 -0.00115 -4.76828 X12 4.12632 0.00000 0.00000 -0.00015 -0.00013 4.12619 Y12 0.02583 0.00000 0.00000 0.01572 0.01410 0.03993 Z12 -4.68255 0.00001 0.00000 0.00041 0.00049 -4.68206 X13 1.22224 0.00000 0.00000 0.01749 0.01706 1.23930 Y13 -1.68650 0.00000 0.00000 -0.01395 -0.01483 -1.70133 Z13 -4.76765 0.00001 0.00000 0.00166 0.00191 -4.76573 X14 -4.72966 0.00000 0.00000 -0.00157 -0.00203 -4.73169 Y14 -1.68339 -0.00001 0.00000 0.00435 0.00570 -1.67769 Z14 1.34217 0.00000 0.00000 0.00039 0.00061 1.34278 X15 -4.73357 -0.00001 0.00000 0.00104 0.00145 -4.73211 Y15 1.67445 0.00001 0.00000 0.00438 0.00574 1.68019 Z15 1.34011 0.00000 0.00000 -0.00085 -0.00101 1.33910 X16 -6.11829 0.00000 0.00000 -0.00003 -0.00004 -6.11834 Y16 -0.00766 0.00000 0.00000 0.00451 0.00592 -0.00174 Z16 -1.23417 0.00001 0.00000 -0.00026 -0.00024 -1.23440 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021733 0.001800 NO RMS Displacement 0.007600 0.001200 NO Predicted change in Energy=-2.171818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H9B1O3|PCUSER|12-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Trimethyl borate((CH3O)3B)||0,1 |B,0.0000283627,-0.0000754514,0.0001768564|O,0.0310877734,-0.000163347 1,1.3683111755|C,1.2740603858,0.0010966146,2.0588584033|O,-1.200231654 1,-0.0016557198,-0.6571614655|C,-2.4201679057,-0.002658819,0.073346571 4|O,1.1693530255,0.0015577085,-0.7108411702|C,1.1459632092,0.001835813 8,-2.1325023087|H,1.0543737584,0.0120435912,3.1301379291|H,1.862708585 8,-0.8924168939,1.8211919156|H,1.8708200627,0.8844171768,1.8042771903| H,0.6261938983,0.8843566781,-2.5226561936|H,2.183556574,0.0136675309,- 2.477898589|H,0.6467807465,-0.8924587363,-2.522930375|H,-2.5028259582, -0.8908113832,0.710245618|H,-2.5048949546,0.8860831266,0.7091575352|H, -3.2376618213,-0.0040546222,-0.6530936273||Version=x86-Win32-G03RevB.0 4|State=1-A|HF=-370.3864256|RMSD=2.928e-009|RMSF=1.545e-005|Dipole=-0. 0004213,0.0005999,-0.0000404|DipoleDeriv=1.9428109,0.0015214,-0.563034 8,0.0017367,0.5740659,-0.001133,0.5637029,0.0001524,1.9430756,-0.92003 8,-0.000461,-0.2654581,-0.0011096,-0.4046317,-0.0007693,-0.582663,-0.0 000314,-1.4810466,0.7325277,-0.0006399,0.4384299,-0.0001116,0.3389627, 0.0008465,0.2826294,0.0000805,0.6743766,-1.7081719,-0.0012126,0.127438 7,-0.0016972,-0.4046472,0.0002448,-0.1901614,-0.0002074,-0.6929224,1.0 015048,0.0005102,-0.1275516,0.000592,0.3391074,-0.0000167,-0.2830541,- 0.0001562,0.4056124,-0.9736722,-0.0003326,0.6134536,-0.0008543,-0.4045 339,0.0016193,0.2964739,0.0002764,-1.4277008,0.3768251,0.0003629,-0.07 71706,0.0005544,0.3391874,-0.0001168,-0.2327624,0.0004402,1.0302918,0. 008002,0.0007744,0.0409762,0.0002943,0.0605262,-0.0023849,-0.0152742,- 0.0020031,-0.1934264,-0.0796731,0.0720422,-0.0728541,0.1053127,-0.0949 254,-0.0159687,0.003739,-0.053482,0.0222643,-0.080493,-0.0720668,-0.07 0644,-0.1046564,-0.0913201,0.0187069,0.0064037,0.0553705,0.022279,0.02 41479,0.0841396,-0.0671621,0.0688096,-0.0911817,0.0812549,0.0099526,0. 0348313,-0.0827431,-0.1542489,-0.0022914,0.1089502,-0.002427,0.0604163 ,0.0010347,0.0526685,0.0003293,-0.0312404,0.0269074,-0.0822482,-0.0650 786,-0.0664589,-0.0952002,-0.0832531,0.011364,-0.0356271,-0.0840096,-0 .0322318,0.0110573,0.0225261,-0.0373004,-0.0930449,0.0997229,0.0993429 ,0.0898269,-0.0257027,-0.0323628,-0.0108931,0.0227359,0.0375824,-0.093 2779,-0.0996416,0.0994883,-0.0895934,-0.0255081,-0.1318341,-0.0002624, -0.0655568,-0.0002666,0.060497,-0.000146,-0.1218501,-0.0002069,-0.0535 997|Polar=58.5059472,0.011766,41.4760098,0.001298,0.0031968,58.5057587 |PolarDeriv=1.6987973,0.006879,0.0001156,-0.654531,-0.005687,-1.700101 8,0.0070963,-0.0004066,0.0042539,-0.0041056,0.0007325,0.0169137,-0.651 5989,-0.0002783,-0.0004129,-1.6994508,0.000151,0.6587028,-5.0452778,-0 .009807,0.5483927,-1.2663553,-0.012599,-1.0997681,0.0034485,-0.8436727 ,-0.0059761,-0.0026681,-0.04891,-0.005901,1.8178252,-0.007568,0.576849 1,-1.966881,-0.0002257,2.0306312,-1.379595,-0.0017572,-3.753192,1.3953 019,0.0619359,3.3634149,-0.010325,-4.3431984,0.0937391,0.0501723,0.227 4358,-0.0754836,1.5255272,0.0487107,1.2319187,1.451825,-0.0655287,-4.6 204815,1.3551482,-0.0028581,-0.7731091,-2.0980474,0.0015709,-1.6144294 ,-0.0036735,0.4647959,-0.0015496,-0.0035558,-0.7049403,-0.0057371,-2.8 925969,-0.0082283,0.1858875,1.4906364,-0.0005609,-4.351499,-0.1152831, -0.0032974,0.8117628,2.2513653,0.0081839,1.8020232,-0.0008961,1.977954 2,-0.0031115,0.0057682,-3.8754523,0.0098371,3.8393219,0.0104565,-3.866 8583,2.872728,0.0079349,-0.5763795,3.6815567,0.0088594,0.2249889,1.310 8181,0.0043961,2.723347,0.0028686,0.3796202,-0.0046624,0.0079256,0.754 353,0.0055171,-0.9826881,0.0037865,-0.7626749,0.486298,-0.0113737,4.37 76075,-4.2421996,-0.106299,2.9431292,3.0515506,0.0042864,0.5724639,-0. 1086746,2.3681891,0.1072391,0.0020903,3.648518,0.0160339,1.3300055,-0. 0090685,2.6349797,1.4151109,0.0228298,-1.4973028,-0.8737363,0.0262257, 0.0714273,2.3294089,-0.0043489,-0.4847866,0.0088846,0.4680273,0.032420 4,-0.0057279,2.232989,0.0576,0.286017,-0.0055904,0.0948683,-0.1032287, 0.0690073,10.4563118,4.3892114,-2.9363429,1.7294017,0.2364425,-0.41457 5,-0.3878929,-1.8071689,3.1256629,-5.02083,-0.4221913,0.1204509,-0.806 9072,-0.3461643,-0.2461037,-0.572486,1.0150651,-1.7470193,0.0174842,4. 4401266,2.9229233,1.7224067,0.180788,0.367467,-0.3960276,1.8051324,3.1 217924,4.9015194,0.375761,0.0609848,0.8165962,-0.376009,0.2133611,-0.5 971691,1.00346,1.7441424,-0.0991482,-1.2287117,1.7887934,-1.3798755,-1 .5443285,0.4444938,-1.2081881,0.7393003,-1.5107337,4.8941409,0.2421376 ,-2.7345638,1.882967,-0.05206,0.2894322,-1.1929115,-1.4278311,2.880075 8,-3.2231472,8.2307732,0.067789,0.0464184,-3.1028933,-0.016239,1.75219 56,0.0542047,1.7000838,0.0342901,-0.0186159,-1.5218934,0.0181414,-1.75 03317,-0.0173392,-0.109164,3.330633,0.0358133,-2.4442392,-1.1212762,-1 .7573907,-1.3588614,-1.548965,-0.4320019,-1.157135,-0.6896854,-1.45583 75,-5.0283798,-0.2205794,-2.767222,-1.9224262,-0.0434736,-0.2641082,-1 .2124976,-1.3529227,-2.9248846,-3.2503404,-1.1431555,-2.3095074,-0.356 561,1.4102806,0.585538,-0.5155727,-1.4049832,-1.6400912,-4.9600596,0.6 290866,2.661969,-1.2138774,0.4824666,0.7470269,1.7888534,-1.7097998,-2 .3669207,3.2056839,-1.158896,2.3138761,-0.359238,1.4112818,-0.5887952, -0.5181625,1.409898,-1.6449211,4.962865,-0.6318442,2.6577943,1.2096524 ,0.4836519,-0.7508369,1.7862662,-1.713942,2.3623178,3.1991993,-7.48748 23,-0.0080861,-0.1172064,-3.3621171,-0.003626,-1.1313798,-0.0054265,-2 .1672646,-0.0058989,-0.0036535,-0.7122456,-0.0029264,-2.669893,-0.0036 524,0.0145517,-3.0917003,-0.0057588,-3.8830831|HyperPolar=24.2349975,0 .7840931,-0.013471,-1.2168223,5.8620327,-0.3191583,0.0019383,-24.24119 79,0.4597475,-5.8735804|PG=C01 [X(C3H9B1O3)]|NImag=1||0.64034579,0.000 62980,0.14946450,0.00024565,-0.00008745,0.64031088,-0.07617929,-0.0000 3580,-0.02019683,0.34063615,-0.00005257,-0.04747269,0.00009014,0.00030 617,0.06885838,0.00556710,0.00009402,-0.31537325,0.12748584,-0.0000131 8,0.53294703,-0.00207461,0.00001027,-0.02629162,-0.19327592,-0.0000916 3,-0.07477491,0.49578390,0.00005771,-0.00412764,-0.00012148,-0.0001789 4,-0.06577711,-0.00004810,-0.00002071,0.58564291,-0.02887778,-0.000047 69,-0.03635150,-0.05164088,-0.00003451,-0.11390442,-0.05497142,-0.0000 2611,0.58717219,-0.26177324,-0.00027400,-0.11284817,-0.01148692,-0.000 05214,-0.03479437,0.00654646,0.00000694,0.00435961,0.59544170,-0.00026 199,-0.04744493,-0.00014100,-0.00002000,0.01157548,-0.00004339,-0.0000 0713,0.00498566,0.00001537,0.00059923,0.06885464,-0.08705200,-0.000111 23,-0.12963239,-0.03861963,-0.00005625,-0.03489009,0.00668219,0.000013 67,0.00015386,0.01962352,0.00006525,0.27814841,-0.05162818,-0.00004717 ,0.00019651,0.00444774,0.00001684,0.01395316,-0.00307340,-0.00000845,- 0.00127293,-0.18862165,-0.00011142,0.05423385,0.51619057,-0.00005358,- 0.00413066,-0.00000025,0.00000202,-0.00206392,0.00001370,-0.00000245,- 0.00035549,-0.00000087,-0.00009294,-0.06586682,0.00003946,-0.00003825, 0.58551074,-0.00237866,0.00000134,0.01323274,-0.00439992,-0.00001011,- 0.00784976,0.00090255,0.00000594,0.00055655,0.07744680,0.00006437,-0.1 1860361,0.06707569,0.00005570,0.56627894,-0.24926738,-0.00023065,0.094 09841,0.00266785,-0.00000872,0.02662424,-0.00891322,-0.00005012,-0.006 21559,-0.06085746,-0.00010555,0.01008725,0.00654622,0.00000612,-0.0066 8452,0.37455583,-0.00021024,-0.04757027,0.00011592,-0.00000286,0.01154 224,0.00005380,-0.00005868,-0.00207496,0.00000379,-0.00013374,0.011565 50,0.00001543,0.00001167,0.00498620,-0.00001299,0.00034024,0.06884373, 0.11994479,0.00013937,-0.14208918,0.03036822,0.00002011,-0.04919133,0. 01209313,-0.00002469,0.00546117,0.00631477,0.00000860,0.01443009,-0.00 437963,0.00000664,0.00016959,-0.14672275,-0.00020176,0.49922147,-0.003 88813,-0.00002473,0.02992691,-0.00302990,-0.00000173,0.00116800,-0.000 18921,-0.00001016,-0.00039300,-0.00070231,0.00002540,0.00151070,-0.000 51218,-0.00001746,0.00057564,-0.07898300,-0.00002318,-0.01440602,0.611 50050,-0.00010370,-0.00413475,0.00005280,-0.00002728,0.00498791,-0.000 01090,0.00001817,-0.00035498,-0.00001531,-0.00000360,-0.00206948,0.000 05307,0.00001400,-0.00035610,0.00000378,0.00002223,-0.06566769,0.00004 736,0.00002200,0.58527058,0.02735265,0.00004944,-0.03455611,-0.0011532 9,0.00000619,0.00972923,-0.00256700,0.00001136,-0.00232631,-0.01689313 ,-0.00000214,-0.00278293,0.00275361,0.00000303,-0.00200247,0.00885810, 0.00000449,-0.22813017,-0.01181603,-0.00004743,0.47078478,-0.00416737, -0.00005483,0.00077074,-0.00397838,-0.00034462,-0.04470034,-0.06513513 ,0.00070515,0.07281692,-0.00074456,0.00001935,-0.00159403,0.00065133,- 0.00000180,-0.00023158,0.00123560,0.00000584,0.00014993,0.00027810,0.0 0000084,-0.00017594,0.07595082,-0.00000893,-0.00007707,0.00004913,-0.0 0006854,0.00217546,-0.00001498,0.00061859,-0.05587708,-0.00261242,-0.0 0000701,0.00013014,-0.00000506,0.00000440,0.00007922,-0.00000259,0.000 01227,0.00033285,0.00001247,0.00000238,0.00014119,-0.00000303,-0.00067 799,0.04928298,-0.00077383,-0.00003759,0.00334822,-0.00997147,-0.00010 539,-0.02084965,0.06311741,-0.00256177,-0.30072764,-0.00139343,0.00000 551,-0.00121563,0.00083209,-0.00000220,-0.00034832,0.00028869,0.000002 19,-0.00098487,-0.00003571,-0.00000269,0.00067097,-0.05851718,0.002880 50,0.33127897,-0.00190286,0.00191326,0.00828187,-0.02983093,0.02317246 ,-0.00839282,-0.11395680,0.10421024,0.03196509,-0.00125178,-0.00080969 ,-0.00142271,0.00072699,0.00018724,-0.00023062,0.00171861,-0.00031433, -0.00135071,0.00009438,-0.00002285,0.00031130,-0.00195657,0.00655175,0 .00328816,0.13491389,0.00156003,0.00094358,-0.00299799,0.00218492,0.00 801959,0.00590400,0.10758957,-0.23306139,-0.05227519,0.00010868,-0.000 21801,0.00054296,-0.00021166,-0.00006536,0.00002149,-0.00137131,0.0001 7109,0.00008688,-0.00019308,0.00001536,0.00014138,-0.00170065,0.001653 60,0.00005032,-0.12113761,0.24406014,-0.00253397,0.00234785,0.00382092 ,-0.01704796,0.01692788,0.00066634,0.03586341,-0.05594044,-0.06990287, -0.00039802,-0.00069540,-0.00074980,0.00022264,0.00001562,-0.00006287, 0.00068474,-0.00020036,-0.00005552,0.00008008,-0.00034773,-0.00028487, 0.01554148,-0.02755968,-0.00526118,-0.02863026,0.05678310,0.06838441,- 0.00191933,-0.00189321,0.00829118,-0.03007065,-0.02293854,-0.00793809, -0.11605822,-0.10470863,0.03438969,-0.00122371,0.00078973,-0.00141396, 0.00071267,-0.00018402,-0.00022058,0.00173882,0.00034996,-0.00130634,0 .00010308,0.00002976,0.00029223,-0.00199628,-0.00642807,0.00339060,0.0 1144644,0.01325591,-0.00387503,0.13726281,-0.00161408,0.00095408,0.002 99416,-0.00215311,0.00780418,-0.00592333,-0.10806112,-0.22912215,0.054 99367,-0.00008986,-0.00021222,-0.00054259,0.00020468,-0.00006398,-0.00 001788,0.00139407,0.00015201,-0.00006012,0.00020146,0.00001584,-0.0001 5735,0.00204896,0.00223321,-0.00022926,-0.01362688,-0.02155815,0.00866 804,0.12160698,0.23975712,-0.00254316,-0.00233787,0.00381468,-0.017135 51,-0.01682689,0.00104296,0.03846992,0.05869967,-0.07197810,-0.0003788 6,0.00068357,-0.00073665,0.00021104,-0.00001242,-0.00005662,0.00065879 ,0.00016782,-0.00007762,0.00007641,0.00036476,-0.00029700,0.01574154,0 .02725337,-0.00574723,-0.00370081,-0.00817603,0.00327349,-0.03149555,- 0.05981394,0.07058501,-0.00011136,-0.00108806,0.00151970,-0.00008281,0 .00019811,-0.00028137,0.00014088,0.00008033,0.00011954,0.00067286,0.00 001827,-0.00008799,-0.00035638,0.00029886,0.00018779,0.00414918,-0.003 13027,-0.00257996,-0.11456211,0.10332029,-0.03961370,-0.00000816,-0.00 001261,-0.00003407,-0.00002897,-0.00002535,-0.00000148,-0.00004190,-0. 00000090,-0.00000183,0.11451458,0.00339671,0.00095346,-0.00008754,-0.0 0042449,-0.00021435,0.00035110,-0.00011737,-0.00006360,-0.00016736,-0. 00078521,0.00016255,-0.00116956,-0.00023954,0.00001847,-0.00009696,-0. 00404674,0.00782533,0.00477775,0.10179590,-0.22869103,0.06603398,-0.00 001571,0.00000434,0.00002688,-0.00000956,0.00002155,-0.00003301,-0.000 00364,0.00000576,-0.00004900,-0.11275628,0.23927860,-0.00935739,0.0027 8569,0.00198211,0.00076060,-0.00102883,-0.00187793,0.00055030,0.000161 54,0.00051935,0.00194347,-0.00044849,0.00107078,-0.00002772,-0.0002064 5,0.00016560,-0.01183602,0.02826788,-0.03330478,-0.03553147,0.06128998 ,-0.07343012,0.00007565,-0.00005515,-0.00010823,-0.00001214,-0.0001014 4,0.00019087,-0.00007523,0.00004909,-0.00000004,0.04495073,-0.07532373 ,0.09331714,0.00146890,-0.00000317,-0.00248218,0.00019598,-0.00000328, 0.00085096,-0.00035855,-0.00000036,-0.00024848,-0.00061891,-0.00000219 ,0.00078173,0.00066504,-0.00000265,-0.00018677,0.00703506,0.00008682,0 .00359767,-0.30065227,-0.00279380,0.07286184,0.00001331,-0.00000003,0. 00005437,0.00005455,-0.00000454,0.00000540,0.00005343,0.00000347,0.000 00425,-0.01313064,-0.00122971,0.00302825,0.31810377,0.00004358,-0.0000 7945,-0.00002091,-0.00000059,0.00012979,0.00000811,-0.00000343,0.00007 884,-0.00000266,0.00000338,0.00033387,-0.00001328,-0.00000281,0.000141 51,-0.00000183,0.00005379,0.00218571,0.00004508,-0.00279910,-0.0558623 0,0.00084226,0.00000014,-0.00002069,0.00000065,0.00000416,-0.00002200, 0.00000774,-0.00000474,-0.00002070,-0.00000844,0.02680540,0.00224681,- 0.00805468,0.00307338,0.04927353,-0.00402788,0.00005252,-0.00228719,0. 00104924,-0.00001794,-0.00215776,0.00081437,0.00000484,0.00066180,0.00 092204,-0.00000226,0.00087123,-0.00004699,0.00000001,0.00028513,0.0383 0188,0.00037446,-0.03186856,0.06319832,0.00072695,-0.06520384,-0.00006 527,-0.00000100,-0.00009536,-0.00009902,0.00006585,-0.00000382,-0.0000 9867,-0.00006610,-0.00000272,-0.00935618,-0.00165982,0.00536124,-0.081 27249,-0.00090971,0.08912238,-0.00009441,0.00108165,0.00150922,-0.0000 8723,-0.00019796,-0.00027322,0.00013761,-0.00008120,0.00011779,0.00069 925,-0.00004942,-0.00014104,-0.00035846,-0.00029148,0.00018253,0.00407 080,0.00308954,-0.00247018,-0.10988048,-0.10047082,-0.03798519,-0.0000 0837,0.00001345,-0.00003332,-0.00004178,0.00000348,-0.00000444,-0.0000 2804,0.00002507,-0.00000203,0.00862527,0.01437531,0.00548548,-0.012562 18,-0.02717414,-0.00938863,0.10931058,-0.00339050,0.00093188,0.0001380 7,0.00041787,-0.00021805,-0.00036810,0.00012394,-0.00006610,0.00017276 ,0.00079853,0.00018730,0.00113940,0.00022145,0.00001393,0.00009673,0.0 0398775,0.00800840,-0.00485850,-0.09897823,-0.23324392,-0.06688045,0.0 0001508,0.00000444,-0.00002813,0.00000097,0.00000707,0.00004821,0.0000 0942,0.00002240,0.00003305,-0.01368614,-0.02155506,-0.00734375,0.00087 593,0.00162693,0.00143217,0.10965506,0.24427363,-0.00933107,-0.0028395 9,0.00200194,0.00074424,0.00104775,-0.00191269,0.00057173,-0.00017331, 0.00052187,0.00195333,0.00044159,0.00105684,-0.00004966,0.00019578,0.0 0016908,-0.01114532,-0.02859682,-0.03334843,-0.03407502,-0.06211856,-0 .07336792,0.00007284,0.00005815,-0.00011043,-0.00008120,-0.00004048,-0 .00000189,-0.00000815,0.00010331,0.00019717,0.00531481,0.00746341,0.00 615695,0.00283991,0.00810844,0.00536810,0.04313729,0.07635826,0.093318 17,0.00486263,-0.00296776,0.00647330,0.00015519,0.00037487,-0.00167473 ,-0.00002732,0.00031823,-0.00015136,-0.01785384,-0.02618610,0.02422066 ,-0.05125168,-0.00234682,-0.00056629,-0.00165143,0.00099542,0.00015353 ,0.00012814,-0.00010811,-0.00055470,-0.00002993,-0.00000903,-0.0000536 7,-0.00004856,-0.00004231,0.00000034,0.00013204,0.00003398,0.00009417, 0.00014353,0.00007817,-0.00009199,-0.00010260,0.00004330,-0.00002030,0 .00002474,-0.00003772,0.00004059,0.05986913,0.00178092,0.00093302,0.00 289336,0.00062389,0.00015928,-0.00126032,-0.00003090,0.00001819,-0.000 24907,-0.00619431,0.00788003,-0.00104423,-0.00720730,-0.23087273,0.120 22930,-0.00052131,-0.00021529,-0.00018531,0.00008735,-0.00006520,-0.00 018940,-0.00005543,-0.00002142,-0.00003635,0.00003575,0.00000653,0.000 02364,0.00010274,0.00002192,0.00002996,0.00002399,0.00002226,-0.000025 72,-0.00003146,0.00000448,0.00000050,0.00004032,0.00000686,-0.00002485 ,0.00992923,0.24170721,-0.00435960,0.00046916,-0.00297160,0.00037587,- 0.00021799,0.00156523,-0.00037681,0.00015577,-0.00016178,0.01520993,0. 01148738,-0.01129831,0.00344918,0.11920486,-0.13457142,0.00117982,-0.0 0034413,-0.00033199,-0.00011298,0.00015679,0.00052733,0.00005045,-0.00 000033,0.00007980,0.00007596,-0.00002321,0.00000431,0.00010242,0.00000 770,0.00003157,-0.00009724,-0.00007422,0.00002403,0.00008825,-0.000040 17,-0.00001611,-0.00003467,0.00001828,-0.00006729,-0.01376163,-0.13431 849,0.14560826,0.00485941,0.00298230,0.00647812,0.00015806,-0.00037549 ,-0.00167791,-0.00002741,-0.00032028,-0.00014974,-0.01793419,0.0261567 7,0.02418855,-0.05127383,0.00276458,-0.00029455,-0.00165413,-0.0010024 2,0.00014990,0.00013390,0.00010267,-0.00055645,-0.00003132,0.00000977, -0.00005443,0.00013092,-0.00003274,0.00009408,-0.00004531,0.00004271,0 .00000069,0.00002366,0.00004111,0.00003857,-0.00010133,-0.00004191,-0. 00002012,0.00014245,-0.00007372,-0.00008552,0.00206495,0.00060149,-0.0 0164580,0.05991914,-0.00177732,0.00093365,-0.00288113,-0.00062264,0.00 016160,0.00125834,0.00003168,0.00001377,0.00024667,0.00615241,0.007943 41,0.00107738,0.00762751,-0.23113663,-0.12010597,0.00052057,-0.0002149 8,0.00018443,-0.00008631,-0.00006460,0.00018960,0.00005553,-0.00002055 ,0.00003708,-0.00009920,0.00002199,-0.00002859,-0.00003879,0.00000619, -0.00002460,-0.00004096,0.00000595,0.00002612,0.00003146,0.00000440,-0 .00000045,-0.00002406,0.00002162,0.00002416,-0.00054828,-0.02156657,-0 .01582831,-0.01037043,0.24198143,-0.00435793,-0.00048077,-0.00296837,0 .00037864,0.00021958,0.00156425,-0.00037619,-0.00015630,-0.00016244,0. 01523341,-0.01147504,-0.01128355,0.00371096,-0.11907087,-0.13427166,0. 00118111,0.00034995,-0.00033060,-0.00011427,-0.00015121,0.00052870,0.0 0004951,0.00000073,0.00007984,0.00010463,-0.00000867,0.00003313,0.0000 7458,0.00002152,0.00000271,-0.00003503,-0.00002226,-0.00006566,0.00008 731,0.00003897,-0.00001593,-0.00009698,0.00007115,0.00001930,-0.001682 28,0.01586526,0.01267474,-0.01406047,0.13416214,0.14527146,0.00146944, 0.00000211,0.00402720,-0.00023894,-0.00000178,-0.00114154,0.00048093,0 .00000025,0.00015254,-0.04029169,-0.00005527,-0.01099709,-0.18286482,- 0.00022737,-0.13117751,-0.00239135,-0.00000377,0.00044364,0.00016148,0 .00000020,-0.00111431,-0.00007309,-0.00000039,-0.00010421,-0.00006753, 0.00001667,-0.00000098,-0.00006585,-0.00001545,0.00000094,0.00005237,- 0.00005895,0.00009892,-0.00006356,-0.00000044,0.00010970,0.00005025,0. 00006029,0.00010121,0.00358500,0.00081504,-0.00014316,0.00363500,-0.00 081115,-0.00009699,0.21662235,0.00000416,-0.00007670,0.00000417,-0.000 00061,0.00033220,-0.00000078,0.00000120,0.00014112,-0.00000107,-0.0000 3635,0.00219287,-0.00000441,-0.00023397,-0.05583836,-0.00023031,-0.000 00264,0.00013016,0.00000169,-0.00000054,0.00007918,-0.00000193,0.00000 014,-0.00002063,0.00000024,-0.00005570,0.00000441,-0.00001687,0.000055 14,0.00000447,0.00001700,-0.00000467,-0.00002103,0.00000794,0.00000011 ,-0.00002072,-0.00000002,0.00000520,-0.00002132,-0.00000724,0.02047293 ,0.00198144,0.01934692,-0.02048441,0.00190932,-0.01936418,0.00028001,0 .04922358,0.00248308,0.00000279,-0.00228190,-0.00099714,-0.00000055,0. 00049184,0.00029296,-0.00000059,0.00046826,0.02369910,0.00003607,0.015 46176,-0.14086180,-0.00024174,-0.18309090,0.00064118,0.00000034,0.0004 3074,-0.00005155,-0.00000165,0.00014071,0.00001527,-0.00000012,-0.0000 0927,-0.00010673,0.00002702,-0.00005065,-0.00010910,-0.00002693,-0.000 05163,-0.00000371,0.00003035,-0.00000128,-0.00001002,0.00000043,-0.000 01859,-0.00000260,-0.00002915,-0.00000078,-0.01242563,-0.00170828,-0.0 1109678,-0.01240491,0.00166313,-0.01107594,0.13984162,0.00024885,0.190 68439||-0.00000240,0.00003819,0.00001488,-0.00002286,-0.00001377,0.000 00039,0.00001443,0.00000217,-0.00001409,0.00001139,-0.00000998,-0.0000 2502,-0.00004406,-0.00000270,0.00003812,0.00002245,-0.00000852,-0.0000 4094,-0.00000556,-0.00000304,0.00003383,-0.00000757,0.00000043,0.00000 414,0.00000764,-0.00000712,0.00001722,0.00000429,0.00000365,0.00000307 ,0.00000264,0.00000200,-0.00000284,0.00000440,-0.00000084,-0.00000521, 0.00000165,-0.00000073,-0.00000563,0.00000205,0.00000822,-0.00000357,0 .00000751,-0.00000750,-0.00000477,0.00000399,-0.00000046,-0.00000957|| |@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 46 minutes 2.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 02:02:31 2010.