Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3200. 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 17-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; --------------- Perbenzoic acid --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38861 0.27363 0.00935 C 0.01401 0.23454 0.00861 C 0.75171 1.42603 0.05271 C 0.08991 2.64995 0.09729 C -1.30686 2.68892 0.09801 C -2.04329 1.50214 0.05408 H -3.12896 1.5341 0.05472 H -1.95649 -0.6496 -0.02477 H -1.82233 3.64487 0.13283 H 0.6616 3.57287 0.13146 H 1.83525 1.3719 0.05127 C 0.77175 -1.03602 -0.03756 O 1.98684 -1.15237 -0.04064 O -0.03932 -2.12517 -0.07853 O 0.73148 -3.34111 -0.12244 H 1.64715 -2.96017 -0.10754 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 6 0 -1.388614 0.273633 0.009351 2 6 0 0.014010 0.234538 0.008611 3 6 0 0.751715 1.426033 0.052706 4 6 0 0.089914 2.649947 0.097288 5 6 0 -1.306858 2.688921 0.098005 6 6 0 -2.043292 1.502136 0.054083 7 1 0 -3.128958 1.534101 0.054715 8 1 0 -1.956487 -0.649600 -0.024771 9 1 0 -1.822334 3.644875 0.132834 10 1 0 0.661605 3.572869 0.131463 11 1 0 1.835250 1.371899 0.051266 12 6 0 0.771747 -1.036018 -0.037560 13 8 0 1.986837 -1.152365 -0.040637 14 8 0 -0.039315 -2.125168 -0.078529 15 8 0 0.731484 -3.341106 -0.122443 16 1 0 1.647146 -2.960171 -0.107542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403169 0.000000 3 C 2.431236 1.402074 0.000000 4 C 2.800115 2.418228 1.392097 0.000000 5 C 2.418297 2.788670 2.415504 1.397316 0.000000 6 C 1.392776 2.416892 2.796043 2.422788 1.397398 7 H 2.149334 3.401358 3.882178 3.407060 2.157668 8 H 1.084437 2.160017 3.413006 3.884542 3.403353 9 H 3.401269 3.875305 3.399324 2.155884 1.086635 10 H 3.886292 3.402782 2.150169 1.086178 2.158085 11 H 3.406059 2.147632 1.084887 2.163729 3.407282 12 C 2.526766 1.480070 2.463786 3.750922 4.267803 13 O 3.664647 2.412047 2.860485 4.251461 5.061929 14 O 2.753647 2.361916 3.640601 4.780098 4.981293 15 O 4.192675 3.649270 4.770398 6.029313 6.369039 16 H 4.437002 3.589817 4.479537 5.825835 6.378136 6 7 8 9 10 6 C 0.000000 7 H 1.086136 0.000000 8 H 2.154930 2.479830 0.000000 9 H 2.155540 2.483694 4.299459 0.000000 10 H 3.407402 4.304745 4.970720 2.484983 0.000000 11 H 3.880729 4.966858 4.297616 4.307086 2.495624 12 C 3.791447 4.672208 2.755494 5.354348 4.613300 13 O 4.826727 5.779062 3.975278 6.128082 4.910570 14 O 4.146185 4.791022 2.419863 6.042948 5.744824 15 O 5.584581 6.221096 3.805119 7.442518 6.918988 16 H 5.792896 6.560181 4.281560 7.464696 6.611280 11 12 13 14 15 11 H 0.000000 12 C 2.633817 0.000000 13 O 2.530481 1.220652 0.000000 14 O 3.969927 1.358583 2.247905 0.000000 15 O 4.843644 2.307002 2.524518 1.440335 0.000000 16 H 4.339059 2.115085 1.840659 1.882080 0.991852 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group C1[X(C7H6O3)] 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 6 0 -0.769372 -1.187972 0.000183 2 6 0 -0.212753 0.100073 -0.000019 3 6 0 -1.046336 1.227437 -0.000197 4 6 0 -2.429178 1.067176 -0.000182 5 6 0 -2.983512 -0.215479 -0.000002 6 6 0 -2.153836 -1.339916 0.000174 7 1 0 -2.586256 -2.336262 0.000328 8 1 0 -0.122083 -2.058041 0.000363 9 1 0 -4.063067 -0.339324 0.000017 10 1 0 -3.074764 1.940675 -0.000300 11 1 0 -0.594105 2.213575 -0.000342 12 6 0 1.249015 0.332113 0.000029 13 8 0 1.807839 1.417335 0.000450 14 8 0 1.960300 -0.825393 -0.000382 15 8 0 3.376151 -0.560944 -0.000092 16 1 0 3.361796 0.430804 0.000218 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6335520 0.8241962 0.6718100 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.453902543048 -2.244941096957 0.000345107049 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 C1 Shell 2 SP 3 bf 2 - 5 -1.453902543048 -2.244941096957 0.000345107049 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 C1 Shell 3 SP 1 bf 6 - 9 -1.453902543048 -2.244941096957 0.000345107049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.453902543048 -2.244941096957 0.000345107049 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.402045168337 0.189109656316 -0.000036168396 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 C2 Shell 6 SP 3 bf 17 - 20 -0.402045168337 0.189109656316 -0.000036168396 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 C2 Shell 7 SP 1 bf 21 - 24 -0.402045168337 0.189109656316 -0.000036168396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.402045168337 0.189109656316 -0.000036168396 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.977289207888 2.319520420079 -0.000373212444 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 -1.977289207888 2.319520420079 -0.000373212444 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 -1.977289207888 2.319520420079 -0.000373212444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.977289207888 2.319520420079 -0.000373212444 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.590481015640 2.016669832304 -0.000343890231 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 C4 Shell 14 SP 3 bf 47 - 50 -4.590481015640 2.016669832304 -0.000343890231 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 C4 Shell 15 SP 1 bf 51 - 54 -4.590481015640 2.016669832304 -0.000343890231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.590481015640 2.016669832304 -0.000343890231 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.638021400373 -0.407196946862 -0.000003889588 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 -5.638021400373 -0.407196946862 -0.000003889588 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 -5.638021400373 -0.407196946862 -0.000003889588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.638021400373 -0.407196946862 -0.000003889588 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.070159325161 -2.532074170328 0.000329657253 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 C6 Shell 22 SP 3 bf 77 - 80 -4.070159325161 -2.532074170328 0.000329657253 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 C6 Shell 23 SP 1 bf 81 - 84 -4.070159325161 -2.532074170328 0.000329657253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.070159325161 -2.532074170328 0.000329657253 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.887314713568 -4.414894957276 0.000619371943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.887314713568 -4.414894957276 0.000619371943 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.230702778516 -3.889133340773 0.000685300545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.230702778516 -3.889133340773 0.000685300545 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.678084581584 -0.641228953731 0.000031481111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.678084581584 -0.641228953731 0.000031481111 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.810462058105 3.667345041516 -0.000567040760 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.810462058105 3.667345041516 -0.000567040760 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.122696639267 4.183050631931 -0.000646364144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.122696639267 4.183050631931 -0.000646364144 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 2.360295772990 0.627603476728 0.000054491671 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 C12 Shell 36 SP 3 bf 102 - 105 2.360295772990 0.627603476728 0.000054491671 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 C12 Shell 37 SP 1 bf 106 - 109 2.360295772990 0.627603476728 0.000054491671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 2.360295772990 0.627603476728 0.000054491671 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 3.416320110351 2.678375033540 0.000850244880 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 O13 Shell 40 SP 3 bf 117 - 120 3.416320110351 2.678375033540 0.000850244880 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 O13 Shell 41 SP 1 bf 121 - 124 3.416320110351 2.678375033540 0.000850244880 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 3.416320110351 2.678375033540 0.000850244880 0.8000000000D+00 0.1000000000D+01 Atom O14 Shell 43 S 6 bf 131 - 131 3.704430406347 -1.559767321037 -0.000722393063 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 O14 Shell 44 SP 3 bf 132 - 135 3.704430406347 -1.559767321037 -0.000722393063 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 O14 Shell 45 SP 1 bf 136 - 139 3.704430406347 -1.559767321037 -0.000722393063 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 46 D 1 bf 140 - 145 3.704430406347 -1.559767321037 -0.000722393063 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 47 S 6 bf 146 - 146 6.380000015067 -1.060031132972 -0.000173773529 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 O15 Shell 48 SP 3 bf 147 - 150 6.380000015067 -1.060031132972 -0.000173773529 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 O15 Shell 49 SP 1 bf 151 - 154 6.380000015067 -1.060031132972 -0.000173773529 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 50 D 1 bf 155 - 160 6.380000015067 -1.060031132972 -0.000173773529 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 6.352873841671 0.814101914408 0.000412053123 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 6.352873841671 0.814101914408 0.000412053123 0.1612777588D+00 0.1000000000D+01 There are 162 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-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) (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) (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) = -495.947360809 A.U. after 15 cycles Convg = 0.8422D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10583375D+02 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. 41 vectors were produced by pass 5. 8 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 80.26 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) (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) (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 -- -19.25341 -19.21660 -19.16200 -10.33690 -10.22411 Alpha occ. eigenvalues -- -10.21523 -10.21459 -10.21316 -10.21050 -10.21012 Alpha occ. eigenvalues -- -1.17243 -1.05444 -0.94086 -0.87485 -0.77865 Alpha occ. eigenvalues -- -0.76607 -0.66164 -0.62861 -0.60541 -0.56010 Alpha occ. eigenvalues -- -0.51339 -0.49279 -0.48278 -0.46607 -0.46220 Alpha occ. eigenvalues -- -0.44197 -0.42264 -0.40071 -0.39258 -0.37464 Alpha occ. eigenvalues -- -0.36702 -0.36218 -0.30839 -0.28518 -0.27117 Alpha occ. eigenvalues -- -0.26791 Alpha virt. eigenvalues -- -0.06204 -0.01939 0.00287 0.04356 0.08294 Alpha virt. eigenvalues -- 0.12982 0.13210 0.14912 0.15722 0.17307 Alpha virt. eigenvalues -- 0.18048 0.22914 0.25473 0.28409 0.28701 Alpha virt. eigenvalues -- 0.28987 0.35575 0.37196 0.46669 0.49238 Alpha virt. eigenvalues -- 0.51791 0.53094 0.53669 0.54860 0.57251 Alpha virt. eigenvalues -- 0.57863 0.57985 0.59389 0.60232 0.61672 Alpha virt. eigenvalues -- 0.62244 0.64130 0.65726 0.68504 0.72416 Alpha virt. eigenvalues -- 0.73705 0.75037 0.80101 0.81577 0.82236 Alpha virt. eigenvalues -- 0.83469 0.84396 0.87287 0.88659 0.89708 Alpha virt. eigenvalues -- 0.91869 0.94030 0.94584 0.94983 0.97062 Alpha virt. eigenvalues -- 1.05154 1.05191 1.05529 1.08496 1.10242 Alpha virt. eigenvalues -- 1.15837 1.20477 1.23096 1.23729 1.27876 Alpha virt. eigenvalues -- 1.28619 1.33293 1.36139 1.40279 1.41134 Alpha virt. eigenvalues -- 1.43054 1.43526 1.45970 1.47106 1.48867 Alpha virt. eigenvalues -- 1.52612 1.54972 1.63639 1.70399 1.72454 Alpha virt. eigenvalues -- 1.75018 1.75684 1.79803 1.83742 1.86975 Alpha virt. eigenvalues -- 1.87313 1.89536 1.90592 1.95472 1.98271 Alpha virt. eigenvalues -- 2.00056 2.03433 2.05759 2.12606 2.12736 Alpha virt. eigenvalues -- 2.13255 2.14028 2.17691 2.25278 2.26342 Alpha virt. eigenvalues -- 2.28651 2.31321 2.35810 2.43865 2.46302 Alpha virt. eigenvalues -- 2.49088 2.57400 2.58379 2.60482 2.64752 Alpha virt. eigenvalues -- 2.68379 2.70453 2.72552 2.73994 2.80702 Alpha virt. eigenvalues -- 2.88647 2.95119 2.99472 3.12116 3.19460 Alpha virt. eigenvalues -- 3.41297 3.56843 3.92992 4.06537 4.09477 Alpha virt. eigenvalues -- 4.09643 4.25555 4.29995 4.39825 4.50485 Alpha virt. eigenvalues -- 4.69858 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.25341 -19.21660 -19.16200 -10.33690 -10.22411 1 1 C 1S 0.00000 0.00000 0.00001 -0.00001 0.02891 2 2S 0.00004 0.00002 -0.00001 -0.00003 0.00092 3 2PX 0.00006 -0.00001 0.00009 -0.00016 -0.00011 4 2PY 0.00003 -0.00002 0.00007 -0.00002 -0.00034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00070 -0.00036 0.00184 -0.00247 0.00632 7 3PX -0.00175 0.00012 -0.00008 0.00090 0.00021 8 3PY -0.00182 0.00001 0.00069 -0.00093 0.00305 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00007 -0.00001 0.00004 -0.00007 -0.00055 11 4YY -0.00011 0.00001 0.00004 0.00007 -0.00068 12 4ZZ 0.00003 0.00000 0.00003 -0.00006 -0.00045 13 4XY -0.00004 0.00000 0.00004 -0.00003 -0.00009 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 C 1S -0.00002 0.00001 0.00000 0.00113 0.99212 17 2S -0.00003 0.00002 0.00001 -0.00030 0.04994 18 2PX -0.00001 0.00001 0.00003 -0.00033 0.00027 19 2PY 0.00005 0.00002 -0.00010 0.00003 0.00003 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00224 -0.00045 -0.00045 0.00642 -0.02047 22 3PX 0.00046 -0.00016 -0.00123 0.00323 0.00018 23 3PY -0.00268 -0.00037 0.00307 -0.00168 -0.00002 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00009 0.00001 0.00003 -0.00047 -0.00922 26 4YY -0.00001 0.00000 -0.00003 -0.00027 -0.00908 27 4ZZ -0.00004 0.00001 -0.00001 -0.00022 -0.00943 28 4XY 0.00007 0.00000 -0.00010 0.00003 0.00001 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 0.00001 0.00000 0.00000 -0.00002 0.02358 32 2S 0.00001 0.00000 0.00003 -0.00012 0.00065 33 2PX 0.00009 0.00002 -0.00004 -0.00008 -0.00017 34 2PY -0.00003 0.00000 0.00001 -0.00006 0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00143 0.00030 -0.00167 -0.00010 0.00649 37 3PX -0.00038 -0.00002 -0.00071 0.00172 0.00075 38 3PY -0.00043 -0.00011 0.00133 -0.00017 -0.00297 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00005 0.00001 0.00002 -0.00002 -0.00054 41 4YY 0.00002 0.00000 -0.00008 0.00013 -0.00057 42 4ZZ 0.00003 0.00000 0.00001 -0.00006 -0.00039 43 4XY 0.00000 0.00000 0.00005 -0.00007 0.00011 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 C 1S 0.00001 0.00000 0.00000 -0.00004 0.00049 47 2S 0.00008 0.00001 0.00001 -0.00018 0.00011 48 2PX -0.00002 0.00000 0.00003 -0.00002 0.00000 49 2PY 0.00000 -0.00001 0.00002 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00117 -0.00011 -0.00004 0.00215 -0.00270 52 3PX -0.00035 -0.00009 -0.00020 0.00124 -0.00089 53 3PY 0.00034 0.00005 -0.00049 -0.00044 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 -0.00001 -0.00001 0.00004 0.00009 56 4YY 0.00000 0.00000 0.00001 -0.00001 0.00002 57 4ZZ 0.00003 0.00000 0.00001 -0.00007 0.00004 58 4XY -0.00001 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00001 -0.00035 62 2S -0.00003 0.00000 -0.00001 0.00004 -0.00021 63 2PX -0.00002 0.00000 0.00000 -0.00002 -0.00001 64 2PY 0.00001 0.00001 -0.00003 0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 0.00004 0.00001 -0.00132 0.00316 67 3PX 0.00037 0.00000 0.00018 -0.00099 0.00172 68 3PY 0.00048 -0.00003 -0.00025 0.00012 0.00018 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 0.00001 72 4ZZ -0.00001 0.00000 0.00000 -0.00001 -0.00007 73 4XY 0.00001 0.00000 -0.00001 0.00001 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 C 1S 0.00002 0.00000 0.00001 -0.00004 0.00061 77 2S 0.00009 -0.00001 0.00008 -0.00022 0.00011 78 2PX 0.00001 0.00001 -0.00003 0.00002 -0.00001 79 2PY -0.00003 0.00000 0.00001 -0.00003 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00137 0.00016 -0.00079 0.00238 -0.00256 82 3PX -0.00112 0.00011 -0.00020 0.00083 -0.00038 83 3PY 0.00042 -0.00001 -0.00047 0.00133 -0.00184 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00004 0.00001 -0.00002 0.00004 0.00008 86 4YY 0.00002 0.00000 0.00000 0.00000 0.00003 87 4ZZ 0.00004 0.00000 0.00003 -0.00008 0.00004 88 4XY 0.00000 0.00000 -0.00001 0.00002 0.00003 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 H 1S 0.00006 0.00000 -0.00001 0.00003 -0.00008 92 2S 0.00007 -0.00001 -0.00014 0.00047 -0.00040 93 8 H 1S 0.00016 -0.00002 0.00002 -0.00007 -0.00006 94 2S -0.00068 0.00008 0.00007 -0.00037 0.00032 95 9 H 1S 0.00005 0.00000 0.00002 -0.00005 0.00003 96 2S 0.00014 -0.00001 0.00005 -0.00020 0.00041 97 10 H 1S 0.00001 0.00000 0.00003 0.00000 -0.00008 98 2S -0.00010 -0.00003 0.00009 0.00032 -0.00042 99 11 H 1S 0.00005 0.00000 0.00006 -0.00012 -0.00005 100 2S 0.00001 0.00001 -0.00049 -0.00011 0.00034 101 12 C 1S 0.00002 0.00000 -0.00003 0.99294 -0.00146 102 2S 0.00044 0.00010 0.00037 0.04858 -0.00041 103 2PX 0.00021 -0.00001 0.00002 0.00090 0.00035 104 2PY -0.00025 0.00007 -0.00007 -0.00013 0.00003 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00262 0.00025 -0.00281 -0.00762 0.00555 107 3PX -0.00071 -0.00046 -0.00208 0.00581 -0.00278 108 3PY 0.00384 0.00048 -0.00527 0.00316 -0.00075 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00011 -0.00027 -0.00878 -0.00059 111 4YY 0.00002 -0.00009 -0.00070 -0.00813 -0.00023 112 4ZZ 0.00002 -0.00002 -0.00010 -0.00956 -0.00018 113 4XY 0.00001 0.00007 -0.00042 0.00016 -0.00010 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 O 1S 0.00001 0.00001 0.99263 -0.00003 0.00001 117 2S 0.00031 0.00000 0.02524 0.00084 -0.00001 118 2PX -0.00004 -0.00004 -0.00046 0.00006 -0.00002 119 2PY 0.00002 -0.00001 -0.00106 -0.00003 -0.00002 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00195 0.00005 0.01676 -0.00565 -0.00008 122 3PX 0.00053 0.00034 -0.00102 0.00043 0.00032 123 3PY 0.00019 0.00002 -0.00197 0.00272 -0.00008 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00013 -0.00003 -0.00833 0.00057 0.00004 126 4YY 0.00011 -0.00007 -0.00801 -0.00007 0.00013 127 4ZZ 0.00018 -0.00003 -0.00849 0.00069 -0.00004 128 4XY -0.00001 -0.00001 0.00026 -0.00017 -0.00001 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 O 1S 0.99272 -0.00107 0.00010 0.00001 0.00003 132 2S 0.02558 0.00009 0.00022 0.00051 0.00008 133 2PX 0.00055 0.00029 -0.00005 0.00011 -0.00002 134 2PY 0.00093 0.00004 0.00000 0.00001 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.01377 -0.00054 -0.00156 -0.00163 -0.00090 137 3PX -0.00142 -0.00028 0.00082 -0.00048 0.00025 138 3PY 0.00084 0.00027 -0.00016 -0.00191 -0.00013 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00836 0.00042 0.00020 0.00003 0.00014 141 4YY -0.00817 0.00017 0.00004 -0.00049 0.00013 142 4ZZ -0.00820 0.00006 0.00009 0.00058 0.00005 143 4XY -0.00012 0.00004 0.00001 0.00033 0.00001 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 O 1S 0.00109 0.99290 -0.00005 -0.00001 -0.00002 147 2S 0.00012 0.02613 -0.00009 -0.00011 -0.00006 148 2PX -0.00028 -0.00089 -0.00001 -0.00003 0.00002 149 2PY -0.00008 0.00067 -0.00002 -0.00003 -0.00001 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00067 0.00993 0.00053 0.00058 0.00030 152 3PX -0.00004 0.00013 0.00015 -0.00050 -0.00013 153 3PY 0.00006 0.00015 0.00039 0.00010 0.00011 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00054 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134 2PY 0.00000 0.00000 0.00000 0.69990 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.82383 136 3S -0.04397 0.49098 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.11775 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.21012 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.27814 140 4XX -0.00060 0.00140 0.00000 0.00000 0.00000 141 4YY -0.00041 -0.00491 0.00000 0.00000 0.00000 142 4ZZ -0.00035 -0.00712 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 O 1S 0.00000 0.00001 -0.00003 0.00000 0.00000 147 2S 0.00001 -0.00099 0.00242 0.00026 0.00000 148 2PX -0.00005 0.00387 0.03437 0.00172 0.00000 149 2PY 0.00000 -0.00006 0.00127 -0.00034 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00089 151 3S 0.00108 -0.01781 -0.00568 0.00204 0.00000 152 3PX -0.00022 0.00374 0.04718 0.00320 0.00000 153 3PY 0.00008 -0.00077 0.00124 -0.00108 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00809 155 4XX -0.00012 0.00333 0.00871 0.00073 0.00000 156 4YY 0.00000 -0.00004 -0.00041 0.00010 0.00000 157 4ZZ 0.00000 -0.00003 -0.00017 -0.00003 0.00000 158 4XY -0.00001 0.00023 -0.00044 0.00104 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00140 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 161 16 H 1S 0.00000 -0.00003 -0.00028 -0.00041 0.00000 162 2S -0.00010 0.00149 -0.00213 -0.00527 0.00000 136 137 138 139 140 136 3S 0.85556 137 3PX 0.00000 0.11825 138 3PY 0.00000 0.00000 0.25710 139 3PZ 0.00000 0.00000 0.00000 0.37616 140 4XX -0.00233 0.00000 0.00000 0.00000 0.00236 141 4YY -0.01220 0.00000 0.00000 0.00000 -0.00017 142 4ZZ -0.00974 0.00000 0.00000 0.00000 -0.00003 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 O 1S 0.00095 -0.00028 -0.00007 0.00000 -0.00013 147 2S -0.01500 0.00391 0.00080 0.00000 0.00352 148 2PX 0.00487 0.04164 0.00453 0.00000 0.00369 149 2PY -0.00233 0.00235 -0.00152 0.00000 0.00074 150 2PZ 0.00000 0.00000 0.00000 -0.00704 0.00000 151 3S -0.06899 -0.01467 0.00363 0.00000 0.00520 152 3PX -0.01056 0.03856 0.00573 0.00000 0.00353 153 3PY -0.00638 0.00192 -0.00044 0.00000 0.00082 154 3PZ 0.00000 0.00000 0.00000 -0.02691 0.00000 155 4XX 0.00452 0.00776 0.00115 0.00000 0.00078 156 4YY 0.00076 -0.00194 -0.00016 0.00000 -0.00009 157 4ZZ 0.00005 -0.00079 -0.00018 0.00000 -0.00005 158 4XY 0.00035 -0.00021 0.00184 0.00000 0.00006 159 4XZ 0.00000 0.00000 0.00000 0.00224 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 161 16 H 1S 0.00112 -0.00297 -0.00450 0.00000 -0.00007 162 2S 0.00682 -0.00560 -0.01695 0.00000 -0.00039 141 142 143 144 145 141 4YY 0.00258 142 4ZZ -0.00006 0.00069 143 4XY 0.00000 0.00000 0.00190 144 4XZ 0.00000 0.00000 0.00000 0.00094 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00174 146 15 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 147 2S -0.00007 -0.00006 0.00022 0.00000 0.00000 148 2PX 0.00016 -0.00020 0.00177 0.00000 0.00000 149 2PY 0.00002 0.00001 0.00088 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00212 0.00000 151 3S -0.00002 -0.00014 -0.00016 0.00000 0.00000 152 3PX 0.00103 -0.00086 0.00088 0.00000 0.00000 153 3PY -0.00003 0.00010 0.00173 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00388 -0.00004 155 4XX 0.00004 -0.00010 0.00026 0.00000 0.00000 156 4YY -0.00002 0.00000 -0.00003 0.00000 0.00000 157 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 158 4XY 0.00003 0.00001 0.00017 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00015 0.00005 160 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 161 16 H 1S -0.00001 0.00000 0.00028 0.00000 0.00000 162 2S -0.00048 0.00017 0.00003 0.00000 0.00000 146 147 148 149 150 146 15 O 1S 2.07851 147 2S -0.04427 0.54711 148 2PX 0.00000 0.00000 0.42530 149 2PY 0.00000 0.00000 0.00000 0.65612 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.89758 151 3S -0.04087 0.45415 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.12219 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.19251 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.32434 155 4XX -0.00050 -0.00059 0.00000 0.00000 0.00000 156 4YY -0.00065 0.00501 0.00000 0.00000 0.00000 157 4ZZ -0.00035 -0.00599 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00085 0.01545 0.00006 0.08582 0.00000 162 2S 0.00131 -0.01825 -0.00001 0.01829 0.00000 151 152 153 154 155 151 3S 0.71427 152 3PX 0.00000 0.14385 153 3PY 0.00000 0.00000 0.22797 154 3PZ 0.00000 0.00000 0.00000 0.46742 155 4XX -0.00732 0.00000 0.00000 0.00000 0.00431 156 4YY 0.00074 0.00000 0.00000 0.00000 -0.00041 157 4ZZ -0.00648 0.00000 0.00000 0.00000 -0.00012 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00214 0.00017 0.10500 0.00000 -0.00081 162 2S -0.06025 0.00005 0.03056 0.00000 -0.00147 156 157 158 159 160 156 4YY 0.00466 157 4ZZ -0.00016 0.00053 158 4XY 0.00000 0.00000 0.00136 159 4XZ 0.00000 0.00000 0.00000 0.00104 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 161 16 H 1S 0.01507 -0.00070 0.00008 0.00000 0.00000 162 2S 0.00495 0.00024 0.00000 0.00000 0.00000 161 162 161 16 H 1S 0.18573 162 2S 0.04889 0.06497 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71325 3 2PX 0.76972 4 2PY 0.75727 5 2PZ 0.54815 6 3S 0.52661 7 3PX 0.18766 8 3PY 0.24418 9 3PZ 0.40676 10 4XX 0.00436 11 4YY 0.00786 12 4ZZ -0.02455 13 4XY 0.01443 14 4XZ 0.00486 15 4YZ 0.00355 16 2 C 1S 1.99189 17 2S 0.71051 18 2PX 0.71734 19 2PY 0.77915 20 2PZ 0.60756 21 3S 0.49044 22 3PX 0.15479 23 3PY 0.06653 24 3PZ 0.42875 25 4XX 0.00536 26 4YY 0.00297 27 4ZZ -0.02343 28 4XY 0.01125 29 4XZ 0.00328 30 4YZ 0.00654 31 3 C 1S 1.99192 32 2S 0.71455 33 2PX 0.76881 34 2PY 0.76140 35 2PZ 0.54437 36 3S 0.53043 37 3PX 0.17792 38 3PY 0.24655 39 3PZ 0.40160 40 4XX 0.00214 41 4YY 0.01051 42 4ZZ -0.02443 43 4XY 0.01359 44 4XZ 0.00569 45 4YZ 0.00274 46 4 C 1S 1.99189 47 2S 0.71099 48 2PX 0.75937 49 2PY 0.75720 50 2PZ 0.56309 51 3S 0.52197 52 3PX 0.19946 53 3PY 0.20084 54 3PZ 0.42379 55 4XX 0.00401 56 4YY 0.00793 57 4ZZ -0.02434 58 4XY 0.01434 59 4XZ 0.00436 60 4YZ 0.00332 61 5 C 1S 1.99191 62 2S 0.71517 63 2PX 0.75731 64 2PY 0.76509 65 2PZ 0.54544 66 3S 0.51702 67 3PX 0.22828 68 3PY 0.17325 69 3PZ 0.41069 70 4XX 0.01444 71 4YY 0.00057 72 4ZZ -0.02434 73 4XY 0.01090 74 4XZ 0.00206 75 4YZ 0.00607 76 6 C 1S 1.99189 77 2S 0.71118 78 2PX 0.75976 79 2PY 0.75630 80 2PZ 0.56329 81 3S 0.52109 82 3PX 0.18098 83 3PY 0.21866 84 3PZ 0.42381 85 4XX 0.00191 86 4YY 0.01149 87 4ZZ -0.02433 88 4XY 0.01281 89 4XZ 0.00508 90 4YZ 0.00262 91 7 H 1S 0.53194 92 2S 0.32292 93 8 H 1S 0.52906 94 2S 0.30050 95 9 H 1S 0.53235 96 2S 0.32333 97 10 H 1S 0.53187 98 2S 0.32289 99 11 H 1S 0.52720 100 2S 0.30289 101 12 C 1S 1.99204 102 2S 0.73531 103 2PX 0.74607 104 2PY 0.68521 105 2PZ 0.51549 106 3S 0.26439 107 3PX 0.10282 108 3PY -0.02135 109 3PZ 0.28776 110 4XX 0.00805 111 4YY 0.02017 112 4ZZ -0.02969 113 4XY 0.04072 114 4XZ 0.01011 115 4YZ 0.02517 116 13 O 1S 1.99237 117 2S 0.89946 118 2PX 1.04478 119 2PY 0.95096 120 2PZ 0.88221 121 3S 1.06783 122 3PX 0.60544 123 3PY 0.49354 124 3PZ 0.58486 125 4XX -0.01033 126 4YY -0.00333 127 4ZZ -0.01303 128 4XY 0.00842 129 4XZ 0.00187 130 4YZ 0.00853 131 14 O 1S 1.99255 132 2S 0.92988 133 2PX 0.70748 134 2PY 0.99997 135 2PZ 1.11758 136 3S 1.01069 137 3PX 0.32371 138 3PY 0.51332 139 3PZ 0.65705 140 4XX 0.01919 141 4YY -0.00096 142 4ZZ -0.01714 143 4XY 0.01236 144 4XZ 0.00806 145 4YZ 0.00499 146 15 O 1S 1.99287 147 2S 0.94551 148 2PX 0.64075 149 2PY 0.95082 150 2PZ 1.21534 151 3S 0.96100 152 3PX 0.34984 153 3PY 0.53077 154 3PZ 0.75708 155 4XX 0.01931 156 4YY 0.02664 157 4ZZ -0.01421 158 4XY 0.00478 159 4XZ 0.00494 160 4YZ 0.00152 161 16 H 1S 0.45236 162 2S 0.11580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999940 0.506203 -0.074278 -0.040658 -0.034479 0.510705 2 C 0.506203 4.891834 0.513354 -0.019992 -0.034825 -0.013529 3 C -0.074278 0.513354 4.982444 0.502098 -0.032878 -0.041567 4 C -0.040658 -0.019992 0.502098 4.893510 0.539420 -0.025366 5 C -0.034479 -0.034825 -0.032878 0.539420 4.847418 0.542523 6 C 0.510705 -0.013529 -0.041567 -0.025366 0.542523 4.877150 7 H -0.038146 0.003377 0.000841 0.004381 -0.041729 0.360630 8 H 0.358661 -0.035520 0.005130 0.000275 0.004341 -0.041594 9 H 0.004730 0.000574 0.004582 -0.042099 0.361322 -0.042052 10 H 0.000784 0.003484 -0.038808 0.361300 -0.041998 0.004427 11 H 0.005411 -0.041035 0.358530 -0.041624 0.004319 0.000239 12 C -0.044828 0.321759 -0.036801 0.006352 0.000430 0.004696 13 O 0.003615 -0.073401 0.000910 0.000672 -0.000006 -0.000058 14 O -0.001612 -0.074484 0.004376 -0.000053 -0.000002 0.000322 15 O -0.000049 0.002443 -0.000009 0.000000 0.000000 -0.000001 16 H 0.000026 0.002691 -0.000125 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.038146 0.358661 0.004730 0.000784 0.005411 -0.044828 2 C 0.003377 -0.035520 0.000574 0.003484 -0.041035 0.321759 3 C 0.000841 0.005130 0.004582 -0.038808 0.358530 -0.036801 4 C 0.004381 0.000275 -0.042099 0.361300 -0.041624 0.006352 5 C -0.041729 0.004341 0.361322 -0.041998 0.004319 0.000430 6 C 0.360630 -0.041594 -0.042052 0.004427 0.000239 0.004696 7 H 0.576042 -0.004894 -0.005335 -0.000169 0.000016 -0.000154 8 H -0.004894 0.546543 -0.000155 0.000015 -0.000148 -0.011376 9 H -0.005335 -0.000155 0.579597 -0.005343 -0.000151 0.000008 10 H -0.000169 0.000015 -0.005343 0.575980 -0.004749 -0.000168 11 H 0.000016 -0.000148 -0.000151 -0.004749 0.546961 -0.009230 12 C -0.000154 -0.011376 0.000008 -0.000168 -0.009230 4.458093 13 O 0.000000 0.000086 0.000000 0.000000 0.011328 0.521894 14 O -0.000001 0.008341 0.000000 0.000000 0.000266 0.203421 15 O 0.000000 -0.000164 0.000000 0.000000 0.000004 -0.022743 16 H 0.000000 0.000025 0.000000 0.000000 -0.000037 -0.009087 13 14 15 16 1 C 0.003615 -0.001612 -0.000049 0.000026 2 C -0.073401 -0.074484 0.002443 0.002691 3 C 0.000910 0.004376 -0.000009 -0.000125 4 C 0.000672 -0.000053 0.000000 -0.000001 5 C -0.000006 -0.000002 0.000000 0.000000 6 C -0.000058 0.000322 -0.000001 0.000003 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000086 0.008341 -0.000164 0.000025 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.011328 0.000266 0.000004 -0.000037 12 C 0.521894 0.203421 -0.022743 -0.009087 13 O 8.097781 -0.083766 -0.024092 0.058616 14 O -0.083766 8.170287 0.080928 -0.029281 15 O -0.024092 0.080928 8.153788 0.196842 16 H 0.058616 -0.029281 0.196842 0.348487 Mulliken atomic charges: 1 1 C -0.156025 2 C 0.047068 3 C -0.147800 4 C -0.138215 5 C -0.113855 6 C -0.136529 7 H 0.145140 8 H 0.170434 9 H 0.144324 10 H 0.145246 11 H 0.169902 12 C 0.617735 13 O -0.513578 14 O -0.278742 15 O -0.386947 16 H 0.431842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014409 2 C 0.047068 3 C 0.022102 4 C 0.007031 5 C 0.030468 6 C 0.008611 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.617735 13 O -0.513578 14 O -0.278742 15 O 0.044895 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015449 2 C -0.210745 3 C 0.010329 4 C -0.056901 5 C 0.040543 6 C -0.059084 7 H 0.024811 8 H 0.064565 9 H 0.025318 10 H 0.024195 11 H 0.070066 12 C 1.170655 13 O -0.733638 14 O -0.433833 15 O -0.285643 16 H 0.333913 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080013 2 C -0.210745 3 C 0.080395 4 C -0.032706 5 C 0.065861 6 C -0.034274 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.170655 13 O -0.733638 14 O -0.433833 15 O 0.048271 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2673 Y= -0.0126 Z= 0.0000 Tot= 3.2673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1610 YY= -54.6791 ZZ= -58.3206 XY= 2.3659 XZ= 0.0009 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2259 YY= 0.7078 ZZ= -2.9337 XY= 2.3659 XZ= 0.0009 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3733 YYY= -6.0902 ZZZ= 0.0003 XYY= -6.9367 XXY= 13.1079 XXZ= 0.0049 XZZ= 15.0619 YZZ= 0.7562 YYZ= -0.0017 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1398.6105 YYYY= -383.6446 ZZZZ= -53.8783 XXXY= 55.9781 XXXZ= 0.0210 YYYX= -11.8092 YYYZ= -0.0075 ZZZX= -0.0002 ZZZY= 0.0045 XXYY= -315.1498 XXZZ= -276.6423 YYZZ= -81.4431 XXYZ= -0.0071 YYXZ= -0.0041 ZZXY= -0.2181 N-N= 4.892161390110D+02 E-N=-2.136269775938D+03 KE= 4.914669155094D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.25341 29.02795 2 (A)--O -19.21660 29.03414 3 (A)--O -19.16200 29.02519 4 (A)--O -10.33690 15.88618 5 (A)--O -10.22411 15.87975 6 (A)--O -10.21523 15.88001 7 (A)--O -10.21459 15.87928 8 (A)--O -10.21316 15.87949 9 (A)--O -10.21050 15.88161 10 (A)--O -10.21012 15.88213 11 (A)--O -1.17243 2.49308 12 (A)--O -1.05444 2.77455 13 (A)--O -0.94086 2.78059 14 (A)--O -0.87485 1.55517 15 (A)--O -0.77865 1.69881 16 (A)--O -0.76607 1.61660 17 (A)--O -0.66164 1.85478 18 (A)--O -0.62861 1.52454 19 (A)--O -0.60541 1.84893 20 (A)--O -0.56010 1.27778 21 (A)--O -0.51339 1.73057 22 (A)--O -0.49279 2.00293 23 (A)--O -0.48278 1.72348 24 (A)--O -0.46607 1.47899 25 (A)--O -0.46220 1.63955 26 (A)--O -0.44197 1.24723 27 (A)--O -0.42264 2.06709 28 (A)--O -0.40071 2.47668 29 (A)--O -0.39258 1.38896 30 (A)--O -0.37464 1.58980 31 (A)--O -0.36702 1.76961 32 (A)--O -0.36218 1.48463 33 (A)--O -0.30839 2.40762 34 (A)--O -0.28518 2.12961 35 (A)--O -0.27117 1.15637 36 (A)--O -0.26791 1.75977 37 (A)--V -0.06204 1.69779 38 (A)--V -0.01939 1.36551 39 (A)--V 0.00287 3.36783 40 (A)--V 0.04356 1.92698 41 (A)--V 0.08294 1.01383 42 (A)--V 0.12982 1.47862 43 (A)--V 0.13210 1.11831 44 (A)--V 0.14912 1.26423 45 (A)--V 0.15722 1.83092 46 (A)--V 0.17307 1.19248 47 (A)--V 0.18048 1.34721 48 (A)--V 0.22914 2.69690 49 (A)--V 0.25473 2.14148 50 (A)--V 0.28409 1.70703 51 (A)--V 0.28701 1.61216 52 (A)--V 0.28987 1.69705 53 (A)--V 0.35575 1.90909 54 (A)--V 0.37196 1.96467 55 (A)--V 0.46669 2.12569 56 (A)--V 0.49238 1.97945 57 (A)--V 0.51791 2.49534 58 (A)--V 0.53094 2.01214 59 (A)--V 0.53669 2.19075 60 (A)--V 0.54860 2.21862 61 (A)--V 0.57251 2.19910 62 (A)--V 0.57863 2.04048 63 (A)--V 0.57985 2.31312 64 (A)--V 0.59389 2.08898 65 (A)--V 0.60232 1.97197 66 (A)--V 0.61672 2.15888 67 (A)--V 0.62244 2.13196 68 (A)--V 0.64130 2.22527 69 (A)--V 0.65726 3.08642 70 (A)--V 0.68504 2.25334 71 (A)--V 0.72416 2.28293 72 (A)--V 0.73705 2.93056 73 (A)--V 0.75037 2.28115 74 (A)--V 0.80101 2.77683 75 (A)--V 0.81577 2.85316 76 (A)--V 0.82236 2.67648 77 (A)--V 0.83469 2.53992 78 (A)--V 0.84396 2.45893 79 (A)--V 0.87287 2.63623 80 (A)--V 0.88659 3.43375 81 (A)--V 0.89708 2.58709 82 (A)--V 0.91869 2.64182 83 (A)--V 0.94030 2.67876 84 (A)--V 0.94584 3.40862 85 (A)--V 0.94983 2.55682 86 (A)--V 0.97062 2.55307 87 (A)--V 1.05154 2.80153 88 (A)--V 1.05191 3.32009 89 (A)--V 1.05529 2.48291 90 (A)--V 1.08496 2.44065 91 (A)--V 1.10242 2.55576 92 (A)--V 1.15837 2.38272 93 (A)--V 1.20477 3.10091 94 (A)--V 1.23096 2.39791 95 (A)--V 1.23729 2.80068 96 (A)--V 1.27876 2.43686 97 (A)--V 1.28619 2.64414 98 (A)--V 1.33293 2.94564 99 (A)--V 1.36139 2.54139 100 (A)--V 1.40279 2.70747 101 (A)--V 1.41134 2.59202 102 (A)--V 1.43054 2.57773 103 (A)--V 1.43526 2.66445 104 (A)--V 1.45970 2.66535 105 (A)--V 1.47106 2.67227 106 (A)--V 1.48867 2.68931 107 (A)--V 1.52612 2.63188 108 (A)--V 1.54972 2.86176 109 (A)--V 1.63639 3.12038 110 (A)--V 1.70399 3.05836 111 (A)--V 1.72454 2.80364 112 (A)--V 1.75018 2.87021 113 (A)--V 1.75684 3.06680 114 (A)--V 1.79803 3.27894 115 (A)--V 1.83742 3.29807 116 (A)--V 1.86975 3.05925 117 (A)--V 1.87313 3.13384 118 (A)--V 1.89536 3.40248 119 (A)--V 1.90592 3.30628 120 (A)--V 1.95472 3.61518 121 (A)--V 1.98271 3.52911 122 (A)--V 2.00056 3.68822 123 (A)--V 2.03433 3.67822 124 (A)--V 2.05759 3.65027 125 (A)--V 2.12606 3.34592 126 (A)--V 2.12736 3.37341 127 (A)--V 2.13255 3.59141 128 (A)--V 2.14028 3.58985 129 (A)--V 2.17691 3.71075 130 (A)--V 2.25278 3.50668 131 (A)--V 2.26342 3.51497 132 (A)--V 2.28651 3.55534 133 (A)--V 2.31321 3.50435 134 (A)--V 2.35810 3.73171 135 (A)--V 2.43865 4.23337 136 (A)--V 2.46302 3.74107 137 (A)--V 2.49088 3.96388 138 (A)--V 2.57400 4.18880 139 (A)--V 2.58379 4.16982 140 (A)--V 2.60482 3.89030 141 (A)--V 2.64752 4.41085 142 (A)--V 2.68379 3.97958 143 (A)--V 2.70453 4.55529 144 (A)--V 2.72552 4.55236 145 (A)--V 2.73994 4.50922 146 (A)--V 2.80702 4.63477 147 (A)--V 2.88647 4.71304 148 (A)--V 2.95119 4.94916 149 (A)--V 2.99472 4.59767 150 (A)--V 3.12116 4.84143 151 (A)--V 3.19460 5.07468 152 (A)--V 3.41297 5.31853 153 (A)--V 3.56843 9.89472 154 (A)--V 3.92992 10.36219 155 (A)--V 4.06537 10.23062 156 (A)--V 4.09477 10.26061 157 (A)--V 4.09643 10.27615 158 (A)--V 4.25555 10.42498 159 (A)--V 4.29995 10.21841 160 (A)--V 4.39825 10.42860 161 (A)--V 4.50485 11.62195 162 (A)--V 4.69858 10.46545 Total kinetic energy from orbitals= 4.914669155094D+02 Exact polarizability: 124.389 1.466 87.166 0.002 -0.003 29.212 Approx polarizability: 186.530 4.417 159.583 0.005 -0.003 44.405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029600 -0.000020663 -0.000002938 2 6 -0.000051270 0.000027803 -0.000000158 3 6 0.000008128 -0.000020713 -0.000000510 4 6 -0.000000698 0.000007965 0.000000083 5 6 -0.000000382 -0.000001774 0.000000321 6 6 0.000000274 0.000014625 0.000001622 7 1 -0.000002171 0.000001089 0.000000305 8 1 -0.000007275 0.000000642 -0.000000733 9 1 0.000000261 0.000004249 -0.000000277 10 1 0.000002319 0.000002860 -0.000000704 11 1 0.000005791 0.000003332 0.000001081 12 6 0.000061454 0.000015636 0.000009388 13 8 -0.000039101 -0.000020375 -0.000005382 14 8 -0.000037696 0.000029142 0.000000647 15 8 -0.000027418 -0.000062607 -0.000003251 16 1 0.000058186 0.000018788 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062607 RMS 0.000021604 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000030( 1) -0.000021( 17) -0.000003( 33) 2 C -0.000051( 2) 0.000028( 18) 0.000000( 34) 3 C 0.000008( 3) -0.000021( 19) -0.000001( 35) 4 C -0.000001( 4) 0.000008( 20) 0.000000( 36) 5 C 0.000000( 5) -0.000002( 21) 0.000000( 37) 6 C 0.000000( 6) 0.000015( 22) 0.000002( 38) 7 H -0.000002( 7) 0.000001( 23) 0.000000( 39) 8 H -0.000007( 8) 0.000001( 24) -0.000001( 40) 9 H 0.000000( 9) 0.000004( 25) 0.000000( 41) 10 H 0.000002( 10) 0.000003( 26) -0.000001( 42) 11 H 0.000006( 11) 0.000003( 27) 0.000001( 43) 12 C 0.000061( 12) 0.000016( 28) 0.000009( 44) 13 O -0.000039( 13) -0.000020( 29) -0.000005( 45) 14 O -0.000038( 14) 0.000029( 30) 0.000001( 46) 15 O -0.000027( 15) -0.000063( 31) -0.000003( 47) 16 H 0.000058( 16) 0.000019( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000062607 RMS 0.000021604 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.2161390110 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) = -495.950012217 A.U. after 11 cycles Convg = 0.4420D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10449273D+02 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 80.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25719 -19.22229 -19.16449 -10.33897 -10.22153 Alpha occ. eigenvalues -- -10.21211 -10.20977 -10.20910 -10.20563 -10.20494 Alpha occ. eigenvalues -- -1.17676 -1.05742 -0.94544 -0.87118 -0.77529 Alpha occ. eigenvalues -- -0.76195 -0.66082 -0.62576 -0.60544 -0.55775 Alpha occ. eigenvalues -- -0.51240 -0.49312 -0.48603 -0.46272 -0.45965 Alpha occ. eigenvalues -- -0.43803 -0.42386 -0.40473 -0.39235 -0.37064 Alpha occ. eigenvalues -- -0.36726 -0.35831 -0.31078 -0.28820 -0.26730 Alpha occ. eigenvalues -- -0.26621 Alpha virt. eigenvalues -- -0.06054 -0.01510 -0.00223 0.04516 0.08879 Alpha virt. eigenvalues -- 0.12542 0.13736 0.15267 0.16056 0.18052 Alpha virt. eigenvalues -- 0.18393 0.22781 0.25713 0.28785 0.28983 Alpha virt. eigenvalues -- 0.29339 0.35865 0.37391 0.46809 0.49399 Alpha virt. eigenvalues -- 0.52187 0.53376 0.54000 0.55276 0.57634 Alpha virt. eigenvalues -- 0.58269 0.58276 0.59951 0.60672 0.61568 Alpha virt. eigenvalues -- 0.62631 0.64571 0.65599 0.68844 0.72125 Alpha virt. eigenvalues -- 0.73168 0.75345 0.80169 0.82158 0.82584 Alpha virt. eigenvalues -- 0.83828 0.84656 0.87239 0.88079 0.90088 Alpha virt. eigenvalues -- 0.92035 0.94107 0.94200 0.95118 0.97168 Alpha virt. eigenvalues -- 1.04822 1.04962 1.05682 1.08852 1.10389 Alpha virt. eigenvalues -- 1.16253 1.20264 1.23466 1.23857 1.27854 Alpha virt. eigenvalues -- 1.28616 1.33227 1.35870 1.39970 1.41579 Alpha virt. eigenvalues -- 1.43284 1.43853 1.46322 1.47587 1.49291 Alpha virt. eigenvalues -- 1.52198 1.54745 1.63484 1.70181 1.71992 Alpha virt. eigenvalues -- 1.74709 1.75794 1.80013 1.83785 1.86869 Alpha virt. eigenvalues -- 1.87692 1.89620 1.90819 1.95689 1.98303 Alpha virt. eigenvalues -- 1.99901 2.03776 2.05879 2.12886 2.13061 Alpha virt. eigenvalues -- 2.13571 2.14387 2.17463 2.25583 2.26589 Alpha virt. eigenvalues -- 2.29037 2.30981 2.35817 2.43740 2.46251 Alpha virt. eigenvalues -- 2.48700 2.57752 2.58796 2.60639 2.64977 Alpha virt. eigenvalues -- 2.68392 2.70690 2.72947 2.74236 2.80824 Alpha virt. eigenvalues -- 2.88785 2.94865 2.99254 3.11999 3.19410 Alpha virt. eigenvalues -- 3.41636 3.56188 3.92674 4.06949 4.09853 Alpha virt. eigenvalues -- 4.10012 4.25648 4.30386 4.39952 4.50337 Alpha virt. eigenvalues -- 4.70156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001694 0.505019 -0.073577 -0.040664 -0.034441 0.511591 2 C 0.505019 4.890811 0.512885 -0.019660 -0.034966 -0.013281 3 C -0.073577 0.512885 4.981962 0.503289 -0.032892 -0.041507 4 C -0.040664 -0.019660 0.503289 4.890013 0.539055 -0.025758 5 C -0.034441 -0.034966 -0.032892 0.539055 4.843163 0.542089 6 C 0.511591 -0.013281 -0.041507 -0.025758 0.542089 4.874541 7 H -0.038546 0.003376 0.000839 0.004335 -0.040304 0.361375 8 H 0.358669 -0.037099 0.005142 0.000261 0.004385 -0.041403 9 H 0.004625 0.000588 0.004476 -0.040697 0.362664 -0.040880 10 H 0.000787 0.003469 -0.038822 0.362227 -0.040455 0.004363 11 H 0.005401 -0.042258 0.358915 -0.041261 0.004350 0.000230 12 C -0.045431 0.325895 -0.037342 0.006320 0.000397 0.004729 13 O 0.003621 -0.073099 0.000624 0.000658 -0.000006 -0.000058 14 O -0.001788 -0.073885 0.004330 -0.000054 -0.000002 0.000311 15 O -0.000046 0.002453 -0.000010 0.000000 0.000000 -0.000001 16 H 0.000021 0.002662 -0.000126 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.038546 0.358669 0.004625 0.000787 0.005401 -0.045431 2 C 0.003376 -0.037099 0.000588 0.003469 -0.042258 0.325895 3 C 0.000839 0.005142 0.004476 -0.038822 0.358915 -0.037342 4 C 0.004335 0.000261 -0.040697 0.362227 -0.041261 0.006320 5 C -0.040304 0.004385 0.362664 -0.040455 0.004350 0.000397 6 C 0.361375 -0.041403 -0.040880 0.004363 0.000230 0.004729 7 H 0.568826 -0.004907 -0.005166 -0.000165 0.000016 -0.000153 8 H -0.004907 0.552952 -0.000153 0.000015 -0.000150 -0.011460 9 H -0.005166 -0.000153 0.563420 -0.005151 -0.000149 0.000008 10 H -0.000165 0.000015 -0.005151 0.565879 -0.004729 -0.000167 11 H 0.000016 -0.000150 -0.000149 -0.004729 0.550471 -0.009395 12 C -0.000153 -0.011460 0.000008 -0.000167 -0.009395 4.460999 13 O 0.000000 0.000085 0.000000 -0.000001 0.011084 0.520726 14 O -0.000001 0.008155 0.000000 0.000000 0.000262 0.201220 15 O 0.000000 -0.000161 0.000000 0.000000 0.000004 -0.022621 16 H 0.000000 0.000024 0.000000 0.000000 -0.000038 -0.009330 13 14 15 16 1 C 0.003621 -0.001788 -0.000046 0.000021 2 C -0.073099 -0.073885 0.002453 0.002662 3 C 0.000624 0.004330 -0.000010 -0.000126 4 C 0.000658 -0.000054 0.000000 -0.000001 5 C -0.000006 -0.000002 0.000000 0.000000 6 C -0.000058 0.000311 -0.000001 0.000003 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000085 0.008155 -0.000161 0.000024 9 H 0.000000 0.000000 0.000000 0.000000 10 H -0.000001 0.000000 0.000000 0.000000 11 H 0.011084 0.000262 0.000004 -0.000038 12 C 0.520726 0.201220 -0.022621 -0.009330 13 O 8.101633 -0.083462 -0.024631 0.060403 14 O -0.083462 8.171972 0.080376 -0.029910 15 O -0.024631 0.080376 8.164664 0.195347 16 H 0.060403 -0.029910 0.195347 0.353121 Mulliken atomic charges: 1 1 C -0.156935 2 C 0.047089 3 C -0.148188 4 C -0.138064 5 C -0.113040 6 C -0.136343 7 H 0.150475 8 H 0.165644 9 H 0.156415 10 H 0.152750 11 H 0.167248 12 C 0.615604 13 O -0.517578 14 O -0.277523 15 O -0.395377 16 H 0.427823 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008708 2 C 0.047089 3 C 0.019060 4 C 0.014686 5 C 0.043376 6 C 0.014133 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.615604 13 O -0.517578 14 O -0.277523 15 O 0.032446 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.022048 2 C -0.232591 3 C 0.016842 4 C -0.061119 5 C 0.048201 6 C -0.063914 7 H 0.029428 8 H 0.060761 9 H 0.035660 10 H 0.030637 11 H 0.067611 12 C 1.191967 13 O -0.746536 14 O -0.432469 15 O -0.299839 16 H 0.333315 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082808 2 C -0.232591 3 C 0.084453 4 C -0.030481 5 C 0.083861 6 C -0.034486 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.191967 13 O -0.746536 14 O -0.432469 15 O 0.033475 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1578.7090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8655 Y= -0.0201 Z= 0.0000 Tot= 3.8655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6423 YY= -54.6405 ZZ= -58.3088 XY= 2.3911 XZ= 0.0009 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5549 YY= 0.5567 ZZ= -3.1116 XY= 2.3911 XZ= 0.0009 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.3714 YYY= -6.1492 ZZZ= 0.0003 XYY= -7.9371 XXY= 13.1150 XXZ= 0.0048 XZZ= 14.7391 YZZ= 0.7508 YYZ= -0.0017 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1389.8722 YYYY= -383.1699 ZZZZ= -53.8489 XXXY= 56.8625 XXXZ= 0.0210 YYYX= -11.8210 YYYZ= -0.0075 ZZZX= -0.0002 ZZZY= 0.0044 XXYY= -313.5401 XXZZ= -276.1571 YYZZ= -81.4185 XXYZ= -0.0074 YYXZ= -0.0041 ZZXY= -0.2065 N-N= 4.892161390110D+02 E-N=-2.136329689732D+03 KE= 4.914708122292D+02 Exact polarizability: 124.729 1.647 87.040 0.002 -0.003 29.209 Approx polarizability: 187.421 4.864 159.133 0.005 -0.003 44.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216523 -0.000218541 -0.000002297 2 6 0.001104794 -0.000012432 -0.000001081 3 6 -0.000168635 0.000245725 0.000000255 4 6 0.000142912 0.000368195 -0.000000243 5 6 -0.000294505 -0.000013554 0.000000384 6 6 0.000322667 -0.000310763 0.000001128 7 1 -0.000058909 0.000124129 0.000000266 8 1 -0.000107194 -0.000128246 -0.000000683 9 1 0.000165481 0.000036415 -0.000000443 10 1 0.000001762 -0.000146767 -0.000000794 11 1 -0.000165365 0.000071790 0.000000899 12 6 -0.003605531 0.000633956 0.000009182 13 8 0.001849284 0.000309122 -0.000004569 14 8 0.000992949 -0.001252907 -0.000001079 15 8 0.000867744 0.000091460 -0.000000736 16 1 -0.000830931 0.000202419 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605531 RMS 0.000691362 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.2161390110 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) = -495.945153637 A.U. after 11 cycles Convg = 0.4723D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10609271D+02 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 80.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.24963 -19.21093 -19.15947 -10.33479 -10.22673 Alpha occ. eigenvalues -- -10.22014 -10.21839 -10.21660 -10.21539 -10.21530 Alpha occ. eigenvalues -- -1.16811 -1.05142 -0.93633 -0.87856 -0.78206 Alpha occ. eigenvalues -- -0.77025 -0.66291 -0.63182 -0.60490 -0.56242 Alpha occ. eigenvalues -- -0.51530 -0.49197 -0.47960 -0.46952 -0.46481 Alpha occ. eigenvalues -- -0.44605 -0.42107 -0.39698 -0.39392 -0.37818 Alpha occ. eigenvalues -- -0.36576 -0.36575 -0.30592 -0.28417 -0.27531 Alpha occ. eigenvalues -- -0.26731 Alpha virt. eigenvalues -- -0.06371 -0.02370 0.00793 0.04204 0.07640 Alpha virt. eigenvalues -- 0.12571 0.13267 0.14718 0.15396 0.16667 Alpha virt. eigenvalues -- 0.17737 0.23016 0.25240 0.27981 0.28350 Alpha virt. eigenvalues -- 0.28762 0.35293 0.37014 0.46519 0.49033 Alpha virt. eigenvalues -- 0.51388 0.52835 0.53323 0.54437 0.56840 Alpha virt. eigenvalues -- 0.57439 0.57729 0.58792 0.59800 0.61803 Alpha virt. eigenvalues -- 0.61855 0.63695 0.65872 0.68168 0.72694 Alpha virt. eigenvalues -- 0.74260 0.74737 0.79965 0.80954 0.81837 Alpha virt. eigenvalues -- 0.83093 0.84201 0.87356 0.89238 0.89310 Alpha virt. eigenvalues -- 0.91543 0.94129 0.94894 0.94972 0.96948 Alpha virt. eigenvalues -- 1.05337 1.05358 1.05562 1.08142 1.10132 Alpha virt. eigenvalues -- 1.15427 1.20707 1.22717 1.23605 1.27898 Alpha virt. eigenvalues -- 1.28616 1.33357 1.36406 1.40541 1.40685 Alpha virt. eigenvalues -- 1.42844 1.43237 1.45613 1.46621 1.48442 Alpha virt. eigenvalues -- 1.53031 1.55210 1.63791 1.70610 1.72869 Alpha virt. eigenvalues -- 1.75372 1.75553 1.79597 1.83707 1.86902 Alpha virt. eigenvalues -- 1.87087 1.89340 1.90496 1.95217 1.98264 Alpha virt. eigenvalues -- 2.00227 2.03075 2.05663 2.12215 2.12508 Alpha virt. eigenvalues -- 2.12927 2.13657 2.17946 2.24971 2.26059 Alpha virt. eigenvalues -- 2.28253 2.31707 2.35801 2.43961 2.46358 Alpha virt. eigenvalues -- 2.49502 2.57043 2.57964 2.60306 2.64514 Alpha virt. eigenvalues -- 2.68390 2.70200 2.72154 2.73766 2.80580 Alpha virt. eigenvalues -- 2.88508 2.95370 2.99701 3.12235 3.19521 Alpha virt. eigenvalues -- 3.40959 3.57497 3.93309 4.06104 4.09086 Alpha virt. eigenvalues -- 4.09295 4.25456 4.29599 4.39698 4.50640 Alpha virt. eigenvalues -- 4.69562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.998466 0.507250 -0.075009 -0.040640 -0.034531 0.509707 2 C 0.507250 4.893276 0.513642 -0.020340 -0.034684 -0.013784 3 C -0.075009 0.513642 4.983218 0.500787 -0.032876 -0.041612 4 C -0.040640 -0.020340 0.500787 4.897247 0.539731 -0.024975 5 C -0.034531 -0.034684 -0.032876 0.539731 4.852041 0.542871 6 C 0.509707 -0.013784 -0.041612 -0.024975 0.542871 4.879978 7 H -0.037725 0.003378 0.000842 0.004428 -0.043189 0.359828 8 H 0.358617 -0.033982 0.005116 0.000290 0.004297 -0.041766 9 H 0.004839 0.000558 0.004692 -0.043550 0.359704 -0.043258 10 H 0.000780 0.003499 -0.038779 0.360268 -0.043589 0.004493 11 H 0.005420 -0.039847 0.358129 -0.041967 0.004287 0.000248 12 C -0.044240 0.317510 -0.036239 0.006384 0.000461 0.004661 13 O 0.003610 -0.073699 0.001196 0.000686 -0.000006 -0.000058 14 O -0.001430 -0.075066 0.004422 -0.000053 -0.000003 0.000334 15 O -0.000052 0.002431 -0.000008 0.000000 0.000000 -0.000001 16 H 0.000031 0.002717 -0.000125 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.037725 0.358617 0.004839 0.000780 0.005420 -0.044240 2 C 0.003378 -0.033982 0.000558 0.003499 -0.039847 0.317510 3 C 0.000842 0.005116 0.004692 -0.038779 0.358129 -0.036239 4 C 0.004428 0.000290 -0.043550 0.360268 -0.041967 0.006384 5 C -0.043189 0.004297 0.359704 -0.043589 0.004287 0.000461 6 C 0.359828 -0.041766 -0.043258 0.004493 0.000248 0.004661 7 H 0.583349 -0.004882 -0.005511 -0.000172 0.000016 -0.000154 8 H -0.004882 0.540206 -0.000157 0.000015 -0.000147 -0.011295 9 H -0.005511 -0.000157 0.596312 -0.005544 -0.000154 0.000008 10 H -0.000172 0.000015 -0.005544 0.586276 -0.004770 -0.000168 11 H 0.000016 -0.000147 -0.000154 -0.004770 0.543459 -0.009058 12 C -0.000154 -0.011295 0.000008 -0.000168 -0.009058 4.455707 13 O 0.000000 0.000087 0.000000 0.000000 0.011578 0.522913 14 O 0.000000 0.008531 0.000000 0.000000 0.000270 0.205516 15 O 0.000000 -0.000168 0.000000 0.000000 0.000004 -0.022854 16 H 0.000000 0.000026 0.000000 0.000000 -0.000036 -0.008842 13 14 15 16 1 C 0.003610 -0.001430 -0.000052 0.000031 2 C -0.073699 -0.075066 0.002431 0.002717 3 C 0.001196 0.004422 -0.000008 -0.000125 4 C 0.000686 -0.000053 0.000000 -0.000001 5 C -0.000006 -0.000003 0.000000 0.000000 6 C -0.000058 0.000334 -0.000001 0.000003 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000087 0.008531 -0.000168 0.000026 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.011578 0.000270 0.000004 -0.000036 12 C 0.522913 0.205516 -0.022854 -0.008842 13 O 8.094044 -0.084067 -0.023563 0.056872 14 O -0.084067 8.168726 0.081390 -0.028663 15 O -0.023563 0.081390 8.143069 0.198230 16 H 0.056872 -0.028663 0.198230 0.343999 Mulliken atomic charges: 1 1 C -0.155090 2 C 0.047140 3 C -0.147397 4 C -0.138296 5 C -0.114513 6 C -0.136668 7 H 0.139792 8 H 0.175210 9 H 0.132060 10 H 0.137692 11 H 0.172568 12 C 0.619691 13 O -0.509593 14 O -0.279907 15 O -0.378478 16 H 0.435788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020120 2 C 0.047140 3 C 0.025171 4 C -0.000604 5 C 0.017547 6 C 0.003124 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.619691 13 O -0.509593 14 O -0.279907 15 O 0.057309 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.008976 2 C -0.188577 3 C 0.003964 4 C -0.052780 5 C 0.032993 6 C -0.054237 7 H 0.020193 8 H 0.068368 9 H 0.014895 10 H 0.017757 11 H 0.072505 12 C 1.148600 13 O -0.720789 14 O -0.434334 15 O -0.271974 16 H 0.334440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077344 2 C -0.188577 3 C 0.076470 4 C -0.035023 5 C 0.047888 6 C -0.034043 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.148600 13 O -0.720789 14 O -0.434334 15 O 0.062465 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.5603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6704 Y= -0.0060 Z= 0.0000 Tot= 2.6704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6846 YY= -54.7191 ZZ= -58.3329 XY= 2.3389 XZ= 0.0009 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8942 YY= 0.8598 ZZ= -2.7540 XY= 2.3389 XZ= 0.0009 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6436 YYY= -6.0329 ZZZ= 0.0003 XYY= -5.9369 XXY= 13.0955 XXZ= 0.0049 XZZ= 15.3839 YZZ= 0.7610 YYZ= -0.0017 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1407.5209 YYYY= -384.1293 ZZZZ= -53.9088 XXXY= 55.0748 XXXZ= 0.0210 YYYX= -11.7993 YYYZ= -0.0074 ZZZX= -0.0002 ZZZY= 0.0045 XXYY= -316.7778 XXZZ= -277.1320 YYZZ= -81.4693 XXYZ= -0.0067 YYXZ= -0.0040 ZZXY= -0.2309 N-N= 4.892161390110D+02 E-N=-2.136209697552D+03 KE= 4.914631419280D+02 Exact polarizability: 124.169 1.283 87.293 0.002 -0.003 29.216 Approx polarizability: 185.901 3.965 160.051 0.005 -0.003 44.411 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238648 0.000222396 -0.000002096 2 6 -0.001084244 -0.000057100 -0.000001211 3 6 0.000173780 -0.000216773 0.000000236 4 6 -0.000136267 -0.000344008 -0.000000177 5 6 0.000278189 0.000013371 0.000000387 6 6 -0.000317836 0.000302494 0.000001041 7 1 0.000045931 -0.000134602 0.000000269 8 1 0.000109757 0.000110099 -0.000000819 9 1 -0.000219071 -0.000036581 -0.000000422 10 1 -0.000021834 0.000164669 -0.000000828 11 1 0.000169274 -0.000056305 0.000001009 12 6 0.003511996 -0.000538882 0.000008348 13 8 -0.001787441 -0.000331837 -0.000004624 14 8 -0.001075816 0.001173762 0.000000262 15 8 -0.000721866 -0.000213623 -0.000001127 16 1 0.000836801 -0.000057079 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511996 RMS 0.000671714 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.2161390110 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) = -495.947525800 A.U. after 10 cycles Convg = 0.5469D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10576794D+02 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 80.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25311 -19.21607 -19.16313 -10.33759 -10.22415 Alpha occ. eigenvalues -- -10.21438 -10.21433 -10.21402 -10.21126 -10.20897 Alpha occ. eigenvalues -- -1.17217 -1.05545 -0.94054 -0.87478 -0.77859 Alpha occ. eigenvalues -- -0.76597 -0.66153 -0.62851 -0.60508 -0.56009 Alpha occ. eigenvalues -- -0.51391 -0.49299 -0.48280 -0.46578 -0.46245 Alpha occ. eigenvalues -- -0.44184 -0.42231 -0.40032 -0.39249 -0.37460 Alpha occ. eigenvalues -- -0.36744 -0.36202 -0.30960 -0.28514 -0.27103 Alpha occ. eigenvalues -- -0.26757 Alpha virt. eigenvalues -- -0.06228 -0.01929 0.00336 0.04330 0.08302 Alpha virt. eigenvalues -- 0.12898 0.13226 0.14916 0.15723 0.17214 Alpha virt. eigenvalues -- 0.18188 0.22892 0.25520 0.28398 0.28617 Alpha virt. eigenvalues -- 0.29000 0.35611 0.37147 0.46676 0.49216 Alpha virt. eigenvalues -- 0.51795 0.53084 0.53651 0.54892 0.57260 Alpha virt. eigenvalues -- 0.57873 0.57990 0.59420 0.60284 0.61608 Alpha virt. eigenvalues -- 0.62258 0.64142 0.65641 0.68501 0.72337 Alpha virt. eigenvalues -- 0.73671 0.75046 0.80161 0.81541 0.82226 Alpha virt. eigenvalues -- 0.83494 0.84445 0.87306 0.88750 0.89778 Alpha virt. eigenvalues -- 0.91906 0.94094 0.94536 0.94952 0.97042 Alpha virt. eigenvalues -- 1.05063 1.05128 1.05575 1.08516 1.10284 Alpha virt. eigenvalues -- 1.15855 1.20407 1.23107 1.23673 1.27850 Alpha virt. eigenvalues -- 1.28711 1.33366 1.36109 1.40249 1.41146 Alpha virt. eigenvalues -- 1.43084 1.43519 1.45979 1.47121 1.48878 Alpha virt. eigenvalues -- 1.52674 1.54952 1.63618 1.70389 1.72434 Alpha virt. eigenvalues -- 1.75008 1.75671 1.79800 1.83672 1.86913 Alpha virt. eigenvalues -- 1.87325 1.89521 1.90604 1.95478 1.98243 Alpha virt. eigenvalues -- 2.00065 2.03423 2.05726 2.12616 2.12733 Alpha virt. eigenvalues -- 2.13268 2.14041 2.17748 2.25274 2.26349 Alpha virt. eigenvalues -- 2.28662 2.31381 2.35808 2.43831 2.46296 Alpha virt. eigenvalues -- 2.49109 2.57393 2.58406 2.60458 2.64763 Alpha virt. eigenvalues -- 2.68329 2.70482 2.72560 2.74012 2.80672 Alpha virt. eigenvalues -- 2.88664 2.94962 2.99517 3.12091 3.19472 Alpha virt. eigenvalues -- 3.41298 3.56925 3.92963 4.06555 4.09485 Alpha virt. eigenvalues -- 4.09642 4.25552 4.29999 4.39793 4.50428 Alpha virt. eigenvalues -- 4.69852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997017 0.506380 -0.074205 -0.040713 -0.034729 0.510675 2 C 0.506380 4.890699 0.512772 -0.019919 -0.034831 -0.013547 3 C -0.074205 0.512772 4.986519 0.502065 -0.032649 -0.041569 4 C -0.040713 -0.019919 0.502065 4.897297 0.539084 -0.025422 5 C -0.034729 -0.034831 -0.032649 0.539084 4.846971 0.542734 6 C 0.510675 -0.013547 -0.041569 -0.025422 0.542734 4.873288 7 H -0.036660 0.003270 0.000858 0.004292 -0.040931 0.361711 8 H 0.359553 -0.035514 0.005017 0.000304 0.004258 -0.040040 9 H 0.004710 0.000576 0.004577 -0.042964 0.361486 -0.040893 10 H 0.000767 0.003586 -0.040413 0.360257 -0.042464 0.004504 11 H 0.005554 -0.041439 0.357384 -0.043186 0.004416 0.000202 12 C -0.044732 0.322962 -0.037124 0.006322 0.000431 0.004712 13 O 0.003611 -0.073524 0.000836 0.000674 -0.000006 -0.000060 14 O -0.001628 -0.073747 0.004404 -0.000053 -0.000003 0.000319 15 O -0.000044 0.002467 -0.000009 0.000000 0.000000 -0.000001 16 H 0.000027 0.002647 -0.000127 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.036660 0.359553 0.004710 0.000767 0.005554 -0.044732 2 C 0.003270 -0.035514 0.000576 0.003586 -0.041439 0.322962 3 C 0.000858 0.005017 0.004577 -0.040413 0.357384 -0.037124 4 C 0.004292 0.000304 -0.042964 0.360257 -0.043186 0.006322 5 C -0.040931 0.004258 0.361486 -0.042464 0.004416 0.000431 6 C 0.361711 -0.040040 -0.040893 0.004504 0.000202 0.004712 7 H 0.562264 -0.004702 -0.005211 -0.000168 0.000016 -0.000152 8 H -0.004702 0.535615 -0.000153 0.000015 -0.000148 -0.011139 9 H -0.005211 -0.000153 0.577763 -0.005430 -0.000153 0.000008 10 H -0.000168 0.000015 -0.005430 0.588230 -0.004939 -0.000170 11 H 0.000016 -0.000148 -0.000153 -0.004939 0.559515 -0.009544 12 C -0.000152 -0.011139 0.000008 -0.000170 -0.009544 4.456453 13 O 0.000000 0.000086 0.000000 0.000000 0.011692 0.520565 14 O -0.000001 0.008113 0.000000 0.000000 0.000270 0.205414 15 O 0.000000 -0.000158 0.000000 0.000000 0.000004 -0.022463 16 H 0.000000 0.000024 0.000000 0.000000 -0.000039 -0.009679 13 14 15 16 1 C 0.003611 -0.001628 -0.000044 0.000027 2 C -0.073524 -0.073747 0.002467 0.002647 3 C 0.000836 0.004404 -0.000009 -0.000127 4 C 0.000674 -0.000053 0.000000 -0.000001 5 C -0.000006 -0.000003 0.000000 0.000000 6 C -0.000060 0.000319 -0.000001 0.000003 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000086 0.008113 -0.000158 0.000024 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.011692 0.000270 0.000004 -0.000039 12 C 0.520565 0.205414 -0.022463 -0.009679 13 O 8.105978 -0.083732 -0.024241 0.058707 14 O -0.083732 8.162665 0.081519 -0.029161 15 O -0.024241 0.081519 8.150269 0.196115 16 H 0.058707 -0.029161 0.196115 0.352595 Mulliken atomic charges: 1 1 C -0.155583 2 C 0.047162 3 C -0.148335 4 C -0.138039 5 C -0.113769 6 C -0.136615 7 H 0.155414 8 H 0.178868 9 H 0.145685 10 H 0.136225 11 H 0.160394 12 C 0.618135 13 O -0.520586 14 O -0.274381 15 O -0.383460 16 H 0.428888 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023284 2 C 0.047162 3 C 0.012059 4 C -0.001815 5 C 0.031915 6 C 0.018799 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.618135 13 O -0.520586 14 O -0.274381 15 O 0.045428 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.017091 2 C -0.213218 3 C 0.010056 4 C -0.059750 5 C 0.041251 6 C -0.057136 7 H 0.033303 8 H 0.070426 9 H 0.026490 10 H 0.016774 11 H 0.063550 12 C 1.173513 13 O -0.741940 14 O -0.428892 15 O -0.281678 16 H 0.330162 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087516 2 C -0.213218 3 C 0.073606 4 C -0.042976 5 C 0.067741 6 C -0.023833 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.173513 13 O -0.741940 14 O -0.428892 15 O 0.048484 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2740 Y= -0.4312 Z= 0.0000 Tot= 3.3023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1233 YY= -54.6863 ZZ= -58.3188 XY= 2.6902 XZ= 0.0008 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2528 YY= 0.6899 ZZ= -2.9427 XY= 2.6902 XZ= 0.0008 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2991 YYY= -8.1899 ZZZ= 0.0004 XYY= -7.0876 XXY= 11.0981 XXZ= 0.0049 XZZ= 15.0573 YZZ= 0.5360 YYZ= -0.0016 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1397.8124 YYYY= -383.4739 ZZZZ= -53.8742 XXXY= 58.7521 XXXZ= 0.0202 YYYX= -9.4233 YYYZ= -0.0076 ZZZX= -0.0004 ZZZY= 0.0044 XXYY= -315.0681 XXZZ= -276.6190 YYZZ= -81.4395 XXYZ= -0.0071 YYXZ= -0.0045 ZZXY= 0.0108 N-N= 4.892161390110D+02 E-N=-2.136268543232D+03 KE= 4.914667290727D+02 Exact polarizability: 124.573 1.339 87.163 0.002 -0.003 29.211 Approx polarizability: 186.861 4.140 159.578 0.005 -0.003 44.402 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251478 0.000004823 -0.000002189 2 6 0.000103851 0.000068801 -0.000001115 3 6 -0.000265581 -0.000028306 0.000000263 4 6 0.000392764 -0.000031120 -0.000000185 5 6 -0.000029371 -0.000089227 0.000000432 6 6 -0.000315495 -0.000190280 0.000001141 7 1 0.000096898 0.000114451 0.000000201 8 1 -0.000104833 -0.000054067 -0.000000777 9 1 0.000031489 -0.000124161 -0.000000441 10 1 -0.000144192 0.000086709 -0.000000857 11 1 0.000096175 0.000007857 0.000000933 12 6 -0.000218985 -0.002414288 0.000008023 13 8 0.000572640 0.001647449 -0.000004198 14 8 -0.000284275 0.001165018 0.000000016 15 8 -0.000145455 0.000205294 -0.000001064 16 1 -0.000037105 -0.000368953 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414288 RMS 0.000480843 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.2161390110 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) = -495.947507090 A.U. after 10 cycles Convg = 0.5150D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10588085D+02 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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 80.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25372 -19.21714 -19.16088 -10.33623 -10.22409 Alpha occ. eigenvalues -- -10.21646 -10.21485 -10.21204 -10.21198 -10.20900 Alpha occ. eigenvalues -- -1.17270 -1.05344 -0.94119 -0.87496 -0.77874 Alpha occ. eigenvalues -- -0.76620 -0.66178 -0.62873 -0.60577 -0.56017 Alpha occ. eigenvalues -- -0.51294 -0.49263 -0.48280 -0.46643 -0.46197 Alpha occ. eigenvalues -- -0.44208 -0.42301 -0.40108 -0.39271 -0.37464 Alpha occ. eigenvalues -- -0.36663 -0.36226 -0.30718 -0.28524 -0.27130 Alpha occ. eigenvalues -- -0.26826 Alpha virt. eigenvalues -- -0.06181 -0.01953 0.00235 0.04381 0.08208 Alpha virt. eigenvalues -- 0.13034 0.13221 0.14908 0.15723 0.17094 Alpha virt. eigenvalues -- 0.18264 0.22940 0.25424 0.28384 0.28789 Alpha virt. eigenvalues -- 0.29008 0.35542 0.37245 0.46663 0.49253 Alpha virt. eigenvalues -- 0.51783 0.53098 0.53684 0.54824 0.57218 Alpha virt. eigenvalues -- 0.57853 0.57966 0.59360 0.60220 0.61735 Alpha virt. eigenvalues -- 0.62227 0.64115 0.65811 0.68514 0.72474 Alpha virt. eigenvalues -- 0.73750 0.75033 0.79999 0.81456 0.82392 Alpha virt. eigenvalues -- 0.83461 0.84357 0.87272 0.88567 0.89651 Alpha virt. eigenvalues -- 0.91822 0.93970 0.94626 0.95021 0.97087 Alpha virt. eigenvalues -- 1.05243 1.05259 1.05484 1.08473 1.10201 Alpha virt. eigenvalues -- 1.15816 1.20557 1.23081 1.23781 1.27900 Alpha virt. eigenvalues -- 1.28526 1.33222 1.36167 1.40308 1.41117 Alpha virt. eigenvalues -- 1.43024 1.43534 1.45957 1.47090 1.48857 Alpha virt. eigenvalues -- 1.52549 1.54991 1.63659 1.70408 1.72464 Alpha virt. eigenvalues -- 1.75036 1.75695 1.79805 1.83810 1.87037 Alpha virt. eigenvalues -- 1.87301 1.89547 1.90580 1.95467 1.98298 Alpha virt. eigenvalues -- 2.00047 2.03442 2.05791 2.12594 2.12737 Alpha virt. eigenvalues -- 2.13239 2.14014 2.17634 2.25282 2.26334 Alpha virt. eigenvalues -- 2.28639 2.31260 2.35811 2.43897 2.46307 Alpha virt. eigenvalues -- 2.49067 2.57402 2.58353 2.60505 2.64740 Alpha virt. eigenvalues -- 2.68429 2.70422 2.72542 2.73975 2.80731 Alpha virt. eigenvalues -- 2.88630 2.95275 2.99427 3.12140 3.19446 Alpha virt. eigenvalues -- 3.41296 3.56760 3.93019 4.06507 4.09470 Alpha virt. eigenvalues -- 4.09647 4.25557 4.29989 4.39855 4.50541 Alpha virt. eigenvalues -- 4.69862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003141 0.505905 -0.074354 -0.040616 -0.034223 0.510706 2 C 0.505905 4.893156 0.513833 -0.020057 -0.034817 -0.013505 3 C -0.074354 0.513833 4.978658 0.502108 -0.033105 -0.041579 4 C -0.040616 -0.020057 0.502108 4.889954 0.539650 -0.025308 5 C -0.034223 -0.034817 -0.033105 0.539650 4.848043 0.542234 6 C 0.510706 -0.013505 -0.041579 -0.025308 0.542234 4.881275 7 H -0.039684 0.003488 0.000823 0.004472 -0.042538 0.359346 8 H 0.357628 -0.035505 0.005247 0.000245 0.004426 -0.043198 9 H 0.004750 0.000572 0.004587 -0.041228 0.361154 -0.043217 10 H 0.000800 0.003386 -0.037255 0.362193 -0.041530 0.004351 11 H 0.005273 -0.040617 0.359502 -0.040116 0.004225 0.000274 12 C -0.044930 0.320515 -0.036487 0.006384 0.000428 0.004683 13 O 0.003619 -0.073277 0.000978 0.000670 -0.000007 -0.000057 14 O -0.001599 -0.075227 0.004347 -0.000054 -0.000002 0.000326 15 O -0.000054 0.002419 -0.000009 0.000000 0.000000 -0.000001 16 H 0.000026 0.002734 -0.000124 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.039684 0.357628 0.004750 0.000800 0.005273 -0.044930 2 C 0.003488 -0.035505 0.000572 0.003386 -0.040617 0.320515 3 C 0.000823 0.005247 0.004587 -0.037255 0.359502 -0.036487 4 C 0.004472 0.000245 -0.041228 0.362193 -0.040116 0.006384 5 C -0.042538 0.004426 0.361154 -0.041530 0.004225 0.000428 6 C 0.359346 -0.043198 -0.043217 0.004351 0.000274 0.004683 7 H 0.590226 -0.005095 -0.005463 -0.000169 0.000016 -0.000155 8 H -0.005095 0.557749 -0.000157 0.000015 -0.000148 -0.011623 9 H -0.005463 -0.000157 0.581429 -0.005259 -0.000150 0.000008 10 H -0.000169 0.000015 -0.005259 0.564028 -0.004568 -0.000165 11 H 0.000016 -0.000148 -0.000150 -0.004568 0.534755 -0.008936 12 C -0.000155 -0.011623 0.000008 -0.000165 -0.008936 4.459954 13 O 0.000000 0.000086 0.000000 0.000000 0.010971 0.523155 14 O -0.000001 0.008572 0.000000 0.000000 0.000261 0.201386 15 O 0.000000 -0.000171 0.000000 0.000000 0.000004 -0.023019 16 H 0.000000 0.000026 0.000000 0.000000 -0.000035 -0.008505 13 14 15 16 1 C 0.003619 -0.001599 -0.000054 0.000026 2 C -0.073277 -0.075227 0.002419 0.002734 3 C 0.000978 0.004347 -0.000009 -0.000124 4 C 0.000670 -0.000054 0.000000 -0.000001 5 C -0.000007 -0.000002 0.000000 0.000000 6 C -0.000057 0.000326 -0.000001 0.000003 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000086 0.008572 -0.000171 0.000026 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.010971 0.000261 0.000004 -0.000035 12 C 0.523155 0.201386 -0.023019 -0.008505 13 O 8.089623 -0.083796 -0.023941 0.058521 14 O -0.083796 8.177933 0.080330 -0.029397 15 O -0.023941 0.080330 8.157316 0.197537 16 H 0.058521 -0.029397 0.197537 0.344433 Mulliken atomic charges: 1 1 C -0.156387 2 C 0.046997 3 C -0.147170 4 C -0.138297 5 C -0.113939 6 C -0.136330 7 H 0.134735 8 H 0.161904 9 H 0.142973 10 H 0.154172 11 H 0.179288 12 C 0.617308 13 O -0.506545 14 O -0.283080 15 O -0.390411 16 H 0.434783 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005517 2 C 0.046997 3 C 0.032118 4 C 0.015875 5 C 0.029034 6 C -0.001596 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.617308 13 O -0.506545 14 O -0.283080 15 O 0.044372 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.013846 2 C -0.208233 3 C 0.010670 4 C -0.053934 5 C 0.039653 6 C -0.060839 7 H 0.016224 8 H 0.058650 9 H 0.024176 10 H 0.031581 11 H 0.076472 12 C 1.167627 13 O -0.725242 14 O -0.438703 15 O -0.289557 16 H 0.337609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072496 2 C -0.208233 3 C 0.087142 4 C -0.022353 5 C 0.063828 6 C -0.044615 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.167627 13 O -0.725242 14 O -0.438703 15 O 0.048052 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2599 Y= 0.4061 Z= 0.0000 Tot= 3.2851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1995 YY= -54.6769 ZZ= -58.3227 XY= 2.0411 XZ= 0.0010 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2003 YY= 0.7228 ZZ= -2.9230 XY= 2.0411 XZ= 0.0010 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4373 YYY= -3.9890 ZZZ= 0.0003 XYY= -6.7771 XXY= 15.1174 XXZ= 0.0048 XZZ= 15.0673 YZZ= 0.9765 YYZ= -0.0018 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1399.4290 YYYY= -383.8749 ZZZZ= -53.8832 XXXY= 53.2000 XXXZ= 0.0218 YYYX= -14.2005 YYYZ= -0.0073 ZZZX= -0.0001 ZZZY= 0.0045 XXYY= -315.2599 XXZZ= -276.6679 YYZZ= -81.4499 XXYZ= -0.0070 YYXZ= -0.0036 ZZXY= -0.4474 N-N= 4.892161390110D+02 E-N=-2.136270395041D+03 KE= 4.914670860052D+02 Exact polarizability: 124.209 1.591 87.173 0.002 -0.003 29.213 Approx polarizability: 186.206 4.690 159.605 0.005 -0.003 44.409 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182728 0.000032567 -0.000002205 2 6 -0.000188724 -0.000143055 -0.000001178 3 6 0.000314418 0.000032584 0.000000231 4 6 -0.000411029 0.000033507 -0.000000231 5 6 0.000025566 0.000084229 0.000000341 6 6 0.000281166 0.000204876 0.000001022 7 1 -0.000110254 -0.000150152 0.000000336 8 1 0.000107248 0.000019432 -0.000000723 9 1 -0.000040594 0.000126131 -0.000000425 10 1 0.000129724 -0.000056540 -0.000000766 11 1 -0.000091118 0.000032218 0.000000973 12 6 0.000228993 0.002534181 0.000009512 13 8 -0.000558581 -0.001706559 -0.000005006 14 8 0.000205848 -0.001227079 -0.000000818 15 8 0.000242830 -0.000317643 -0.000000800 16 1 0.000047236 0.000501302 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534181 RMS 0.000505043 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.2161390110 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) = -495.947412947 A.U. after 7 cycles Convg = 0.9848D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10582967D+02 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 80.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25341 -19.21660 -19.16200 -10.33691 -10.22411 Alpha occ. eigenvalues -- -10.21524 -10.21460 -10.21316 -10.21050 -10.21012 Alpha occ. eigenvalues -- -1.17243 -1.05444 -0.94086 -0.87485 -0.77865 Alpha occ. eigenvalues -- -0.76608 -0.66165 -0.62861 -0.60541 -0.56010 Alpha occ. eigenvalues -- -0.51339 -0.49280 -0.48279 -0.46608 -0.46220 Alpha occ. eigenvalues -- -0.44197 -0.42265 -0.40071 -0.39258 -0.37464 Alpha occ. eigenvalues -- -0.36702 -0.36218 -0.30839 -0.28518 -0.27117 Alpha occ. eigenvalues -- -0.26791 Alpha virt. eigenvalues -- -0.06204 -0.01940 0.00287 0.04355 0.08293 Alpha virt. eigenvalues -- 0.12981 0.13210 0.14912 0.15722 0.17307 Alpha virt. eigenvalues -- 0.18048 0.22914 0.25473 0.28409 0.28701 Alpha virt. eigenvalues -- 0.28987 0.35575 0.37196 0.46668 0.49235 Alpha virt. eigenvalues -- 0.51791 0.53089 0.53671 0.54862 0.57252 Alpha virt. eigenvalues -- 0.57853 0.57986 0.59388 0.60241 0.61662 Alpha virt. eigenvalues -- 0.62255 0.64131 0.65726 0.68504 0.72415 Alpha virt. eigenvalues -- 0.73705 0.75037 0.80101 0.81578 0.82236 Alpha virt. eigenvalues -- 0.83469 0.84396 0.87287 0.88659 0.89708 Alpha virt. eigenvalues -- 0.91868 0.94023 0.94592 0.94983 0.97063 Alpha virt. eigenvalues -- 1.05145 1.05200 1.05530 1.08496 1.10242 Alpha virt. eigenvalues -- 1.15837 1.20477 1.23095 1.23729 1.27875 Alpha virt. eigenvalues -- 1.28619 1.33293 1.36139 1.40279 1.41134 Alpha virt. eigenvalues -- 1.43054 1.43526 1.45970 1.47106 1.48867 Alpha virt. eigenvalues -- 1.52612 1.54972 1.63639 1.70399 1.72454 Alpha virt. eigenvalues -- 1.75018 1.75684 1.79803 1.83742 1.86975 Alpha virt. eigenvalues -- 1.87313 1.89536 1.90592 1.95472 1.98271 Alpha virt. eigenvalues -- 2.00056 2.03433 2.05759 2.12606 2.12736 Alpha virt. eigenvalues -- 2.13255 2.14028 2.17691 2.25278 2.26342 Alpha virt. eigenvalues -- 2.28651 2.31321 2.35810 2.43864 2.46302 Alpha virt. eigenvalues -- 2.49088 2.57400 2.58379 2.60482 2.64752 Alpha virt. eigenvalues -- 2.68379 2.70453 2.72552 2.73994 2.80702 Alpha virt. eigenvalues -- 2.88647 2.95119 2.99472 3.12116 3.19460 Alpha virt. eigenvalues -- 3.41297 3.56843 3.92992 4.06537 4.09477 Alpha virt. eigenvalues -- 4.09643 4.25555 4.29995 4.39825 4.50485 Alpha virt. eigenvalues -- 4.69857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999996 0.506174 -0.074286 -0.040659 -0.034478 0.510690 2 C 0.506174 4.891897 0.513336 -0.019991 -0.034826 -0.013527 3 C -0.074286 0.513336 4.982493 0.502082 -0.032878 -0.041568 4 C -0.040659 -0.019991 0.502082 4.893539 0.539410 -0.025366 5 C -0.034478 -0.034826 -0.032878 0.539410 4.847443 0.542513 6 C 0.510690 -0.013527 -0.041568 -0.025366 0.542513 4.877180 7 H -0.038148 0.003377 0.000841 0.004381 -0.041730 0.360631 8 H 0.358662 -0.035521 0.005130 0.000275 0.004341 -0.041595 9 H 0.004730 0.000574 0.004582 -0.042100 0.361323 -0.042053 10 H 0.000784 0.003484 -0.038810 0.361302 -0.041999 0.004427 11 H 0.005411 -0.041036 0.358532 -0.041625 0.004319 0.000239 12 C -0.044825 0.321727 -0.036801 0.006352 0.000429 0.004696 13 O 0.003615 -0.073397 0.000908 0.000672 -0.000006 -0.000058 14 O -0.001613 -0.074480 0.004376 -0.000053 -0.000002 0.000322 15 O -0.000049 0.002443 -0.000009 0.000000 0.000000 -0.000001 16 H 0.000026 0.002691 -0.000125 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.038148 0.358662 0.004730 0.000784 0.005411 -0.044825 2 C 0.003377 -0.035521 0.000574 0.003484 -0.041036 0.321727 3 C 0.000841 0.005130 0.004582 -0.038810 0.358532 -0.036801 4 C 0.004381 0.000275 -0.042100 0.361302 -0.041625 0.006352 5 C -0.041730 0.004341 0.361323 -0.041999 0.004319 0.000429 6 C 0.360631 -0.041595 -0.042053 0.004427 0.000239 0.004696 7 H 0.576043 -0.004894 -0.005335 -0.000169 0.000016 -0.000154 8 H -0.004894 0.546543 -0.000155 0.000015 -0.000148 -0.011375 9 H -0.005335 -0.000155 0.579596 -0.005343 -0.000151 0.000008 10 H -0.000169 0.000015 -0.005343 0.575977 -0.004749 -0.000168 11 H 0.000016 -0.000148 -0.000151 -0.004749 0.546957 -0.009230 12 C -0.000154 -0.011375 0.000008 -0.000168 -0.009230 4.458214 13 O 0.000000 0.000086 0.000000 0.000000 0.011328 0.521840 14 O -0.000001 0.008341 0.000000 0.000000 0.000266 0.203397 15 O 0.000000 -0.000164 0.000000 0.000000 0.000004 -0.022745 16 H 0.000000 0.000025 0.000000 0.000000 -0.000037 -0.009088 13 14 15 16 1 C 0.003615 -0.001613 -0.000049 0.000026 2 C -0.073397 -0.074480 0.002443 0.002691 3 C 0.000908 0.004376 -0.000009 -0.000125 4 C 0.000672 -0.000053 0.000000 -0.000001 5 C -0.000006 -0.000002 0.000000 0.000000 6 C -0.000058 0.000322 -0.000001 0.000003 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000086 0.008341 -0.000164 0.000025 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.011328 0.000266 0.000004 -0.000037 12 C 0.521840 0.203397 -0.022745 -0.009088 13 O 8.097825 -0.083763 -0.024092 0.058615 14 O -0.083763 8.170300 0.080927 -0.029281 15 O -0.024092 0.080927 8.153790 0.196842 16 H 0.058615 -0.029281 0.196842 0.348488 Mulliken atomic charges: 1 1 C -0.156030 2 C 0.047077 3 C -0.147804 4 C -0.138218 5 C -0.113857 6 C -0.136531 7 H 0.145141 8 H 0.170434 9 H 0.144326 10 H 0.145249 11 H 0.169906 12 C 0.617721 13 O -0.513574 14 O -0.278735 15 O -0.386947 16 H 0.431842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014404 2 C 0.047077 3 C 0.022102 4 C 0.007032 5 C 0.030469 6 C 0.008610 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.617721 13 O -0.513574 14 O -0.278735 15 O 0.044895 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015462 2 C -0.210749 3 C 0.010352 4 C -0.056910 5 C 0.040503 6 C -0.059071 7 H 0.024812 8 H 0.064567 9 H 0.025329 10 H 0.024215 11 H 0.070046 12 C 1.170641 13 O -0.733637 14 O -0.433832 15 O -0.285626 16 H 0.333898 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080029 2 C -0.210749 3 C 0.080398 4 C -0.032695 5 C 0.065832 6 C -0.034259 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.170641 13 O -0.733637 14 O -0.433832 15 O 0.048272 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2673 Y= -0.0126 Z= -0.1403 Tot= 3.2703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1609 YY= -54.6790 ZZ= -58.3208 XY= 2.3658 XZ= 0.0688 YZ= -0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2260 YY= 0.7079 ZZ= -2.9339 XY= 2.3658 XZ= 0.0688 YZ= -0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3736 YYY= -6.0900 ZZZ= -0.1611 XYY= -6.9368 XXY= 13.1080 XXZ= -0.6340 XZZ= 15.0621 YZZ= 0.7562 YYZ= -0.2081 XYZ= -0.0136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1398.6087 YYYY= -383.6442 ZZZZ= -53.8788 XXXY= 55.9774 XXXZ= 0.5451 YYYX= -11.8096 YYYZ= -0.0151 ZZZX= 0.0988 ZZZY= 0.0019 XXYY= -315.1494 XXZZ= -276.6432 YYZZ= -81.4434 XXYZ= 0.0397 YYXZ= 0.1557 ZZXY= -0.2183 N-N= 4.892161390110D+02 E-N=-2.136269721465D+03 KE= 4.914668915266D+02 Exact polarizability: 124.389 1.465 87.164 -0.001 -0.005 29.212 Approx polarizability: 186.531 4.417 159.584 -0.003 -0.010 44.405 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030506 0.000019296 0.000151587 2 6 -0.000045235 -0.000037384 -0.000007113 3 6 0.000022444 0.000000485 0.000143074 4 6 -0.000007881 0.000002431 0.000215158 5 6 0.000001227 -0.000000976 0.000143756 6 6 -0.000013686 0.000005639 0.000213334 7 1 -0.000002118 -0.000002341 -0.000220232 8 1 -0.000002776 -0.000007179 -0.000221622 9 1 -0.000004561 0.000001710 -0.000211084 10 1 -0.000002171 0.000003736 -0.000221454 11 1 -0.000000691 0.000007254 -0.000216634 12 6 0.000008567 0.000061637 -0.000594439 13 8 0.000005338 -0.000042773 0.000659204 14 8 -0.000041312 -0.000023884 0.000228029 15 8 0.000048179 -0.000048435 0.000562623 16 1 0.000004169 0.000060785 -0.000624185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659204 RMS 0.000202189 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.2161390110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.2161390110 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) = -495.947412991 A.U. after 8 cycles Convg = 0.4879D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 **** Warning!!: The largest alpha MO coefficient is 0.10580032D+02 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. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 80.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25341 -19.21660 -19.16200 -10.33691 -10.22411 Alpha occ. eigenvalues -- -10.21524 -10.21460 -10.21316 -10.21050 -10.21012 Alpha occ. eigenvalues -- -1.17243 -1.05444 -0.94086 -0.87485 -0.77865 Alpha occ. eigenvalues -- -0.76608 -0.66165 -0.62861 -0.60541 -0.56010 Alpha occ. eigenvalues -- -0.51339 -0.49280 -0.48279 -0.46608 -0.46220 Alpha occ. eigenvalues -- -0.44197 -0.42265 -0.40071 -0.39258 -0.37464 Alpha occ. eigenvalues -- -0.36702 -0.36218 -0.30839 -0.28518 -0.27117 Alpha occ. eigenvalues -- -0.26791 Alpha virt. eigenvalues -- -0.06204 -0.01940 0.00287 0.04355 0.08294 Alpha virt. eigenvalues -- 0.12981 0.13210 0.14912 0.15722 0.17307 Alpha virt. eigenvalues -- 0.18048 0.22914 0.25473 0.28409 0.28701 Alpha virt. eigenvalues -- 0.28987 0.35575 0.37196 0.46668 0.49235 Alpha virt. eigenvalues -- 0.51791 0.53089 0.53671 0.54862 0.57252 Alpha virt. eigenvalues -- 0.57853 0.57986 0.59388 0.60241 0.61662 Alpha virt. eigenvalues -- 0.62255 0.64131 0.65726 0.68504 0.72415 Alpha virt. eigenvalues -- 0.73705 0.75037 0.80101 0.81578 0.82236 Alpha virt. eigenvalues -- 0.83469 0.84396 0.87287 0.88659 0.89708 Alpha virt. eigenvalues -- 0.91868 0.94022 0.94594 0.94983 0.97063 Alpha virt. eigenvalues -- 1.05150 1.05194 1.05530 1.08496 1.10242 Alpha virt. eigenvalues -- 1.15837 1.20477 1.23095 1.23729 1.27876 Alpha virt. eigenvalues -- 1.28619 1.33293 1.36139 1.40279 1.41134 Alpha virt. eigenvalues -- 1.43054 1.43526 1.45970 1.47106 1.48867 Alpha virt. eigenvalues -- 1.52612 1.54972 1.63639 1.70399 1.72454 Alpha virt. eigenvalues -- 1.75018 1.75684 1.79803 1.83742 1.86975 Alpha virt. eigenvalues -- 1.87313 1.89536 1.90592 1.95472 1.98271 Alpha virt. eigenvalues -- 2.00056 2.03433 2.05759 2.12606 2.12736 Alpha virt. eigenvalues -- 2.13255 2.14028 2.17691 2.25278 2.26342 Alpha virt. eigenvalues -- 2.28651 2.31321 2.35810 2.43864 2.46302 Alpha virt. eigenvalues -- 2.49088 2.57400 2.58379 2.60482 2.64752 Alpha virt. eigenvalues -- 2.68379 2.70453 2.72552 2.73994 2.80702 Alpha virt. eigenvalues -- 2.88647 2.95119 2.99472 3.12116 3.19460 Alpha virt. eigenvalues -- 3.41297 3.56843 3.92992 4.06537 4.09477 Alpha virt. eigenvalues -- 4.09643 4.25555 4.29995 4.39825 4.50485 Alpha virt. eigenvalues -- 4.69857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999993 0.506176 -0.074286 -0.040660 -0.034478 0.510690 2 C 0.506176 4.891899 0.513334 -0.019991 -0.034826 -0.013527 3 C -0.074286 0.513334 4.982495 0.502082 -0.032878 -0.041568 4 C -0.040660 -0.019991 0.502082 4.893541 0.539410 -0.025366 5 C -0.034478 -0.034826 -0.032878 0.539410 4.847443 0.542513 6 C 0.510690 -0.013527 -0.041568 -0.025366 0.542513 4.877179 7 H -0.038148 0.003377 0.000841 0.004381 -0.041730 0.360631 8 H 0.358663 -0.035521 0.005130 0.000275 0.004341 -0.041595 9 H 0.004730 0.000574 0.004582 -0.042101 0.361323 -0.042053 10 H 0.000784 0.003484 -0.038810 0.361302 -0.042000 0.004427 11 H 0.005411 -0.041037 0.358532 -0.041626 0.004319 0.000239 12 C -0.044825 0.321726 -0.036800 0.006352 0.000429 0.004696 13 O 0.003615 -0.073397 0.000908 0.000672 -0.000006 -0.000058 14 O -0.001613 -0.074480 0.004376 -0.000053 -0.000002 0.000322 15 O -0.000049 0.002443 -0.000009 0.000000 0.000000 -0.000001 16 H 0.000026 0.002691 -0.000125 -0.000001 0.000000 0.000003 7 8 9 10 11 12 1 C -0.038148 0.358663 0.004730 0.000784 0.005411 -0.044825 2 C 0.003377 -0.035521 0.000574 0.003484 -0.041037 0.321726 3 C 0.000841 0.005130 0.004582 -0.038810 0.358532 -0.036800 4 C 0.004381 0.000275 -0.042101 0.361302 -0.041626 0.006352 5 C -0.041730 0.004341 0.361323 -0.042000 0.004319 0.000429 6 C 0.360631 -0.041595 -0.042053 0.004427 0.000239 0.004696 7 H 0.576039 -0.004894 -0.005335 -0.000169 0.000016 -0.000154 8 H -0.004894 0.546539 -0.000155 0.000015 -0.000148 -0.011375 9 H -0.005335 -0.000155 0.579595 -0.005343 -0.000151 0.000008 10 H -0.000169 0.000015 -0.005343 0.575980 -0.004749 -0.000168 11 H 0.000016 -0.000148 -0.000151 -0.004749 0.546961 -0.009230 12 C -0.000154 -0.011375 0.000008 -0.000168 -0.009230 4.458218 13 O 0.000000 0.000086 0.000000 0.000000 0.011328 0.521841 14 O -0.000001 0.008341 0.000000 0.000000 0.000266 0.203395 15 O 0.000000 -0.000164 0.000000 0.000000 0.000004 -0.022745 16 H 0.000000 0.000025 0.000000 0.000000 -0.000037 -0.009087 13 14 15 16 1 C 0.003615 -0.001613 -0.000049 0.000026 2 C -0.073397 -0.074480 0.002443 0.002691 3 C 0.000908 0.004376 -0.000009 -0.000125 4 C 0.000672 -0.000053 0.000000 -0.000001 5 C -0.000006 -0.000002 0.000000 0.000000 6 C -0.000058 0.000322 -0.000001 0.000003 7 H 0.000000 -0.000001 0.000000 0.000000 8 H 0.000086 0.008341 -0.000164 0.000025 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.011328 0.000266 0.000004 -0.000037 12 C 0.521841 0.203395 -0.022745 -0.009087 13 O 8.097819 -0.083763 -0.024092 0.058615 14 O -0.083763 8.170308 0.080926 -0.029281 15 O -0.024092 0.080926 8.153791 0.196842 16 H 0.058615 -0.029281 0.196842 0.348485 Mulliken atomic charges: 1 1 C -0.156029 2 C 0.047075 3 C -0.147804 4 C -0.138218 5 C -0.113858 6 C -0.136532 7 H 0.145144 8 H 0.170438 9 H 0.144326 10 H 0.145247 11 H 0.169902 12 C 0.617719 13 O -0.513568 14 O -0.278741 15 O -0.386948 16 H 0.431845 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014410 2 C 0.047075 3 C 0.022098 4 C 0.007029 5 C 0.030468 6 C 0.008612 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.617719 13 O -0.513568 14 O -0.278741 15 O 0.044897 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.015462 2 C -0.210749 3 C 0.010351 4 C -0.056911 5 C 0.040502 6 C -0.059071 7 H 0.024815 8 H 0.064570 9 H 0.025329 10 H 0.024213 11 H 0.070044 12 C 1.170639 13 O -0.733630 14 O -0.433838 15 O -0.285626 16 H 0.333900 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080032 2 C -0.210749 3 C 0.080395 4 C -0.032698 5 C 0.065832 6 C -0.034256 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 1.170639 13 O -0.733630 14 O -0.433838 15 O 0.048274 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1579.1321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2672 Y= -0.0126 Z= 0.1403 Tot= 3.2703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1609 YY= -54.6790 ZZ= -58.3208 XY= 2.3660 XZ= -0.0671 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2260 YY= 0.7079 ZZ= -2.9339 XY= 2.3660 XZ= -0.0671 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3734 YYY= -6.0903 ZZZ= 0.1617 XYY= -6.9368 XXY= 13.1079 XXZ= 0.6437 XZZ= 15.0621 YZZ= 0.7562 YYZ= 0.2047 XYZ= 0.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1398.6086 YYYY= -383.6439 ZZZZ= -53.8788 XXXY= 55.9789 XXXZ= -0.5031 YYYX= -11.8087 YYYZ= 0.0002 ZZZX= -0.0993 ZZZY= 0.0071 XXYY= -315.1493 XXZZ= -276.6433 YYZZ= -81.4434 XXYZ= -0.0538 YYXZ= -0.1638 ZZXY= -0.2180 N-N= 4.892161390110D+02 E-N=-2.136269728086D+03 KE= 4.914668913338D+02 Exact polarizability: 124.389 1.465 87.164 0.006 -0.002 29.212 Approx polarizability: 186.531 4.417 159.584 0.013 0.005 44.405 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030631 0.000019242 -0.000155975 2 6 -0.000045337 -0.000037451 0.000004827 3 6 0.000022413 0.000000357 -0.000142586 4 6 -0.000007763 0.000002424 -0.000215575 5 6 0.000001196 -0.000001104 -0.000142974 6 6 -0.000013738 0.000005504 -0.000211160 7 1 -0.000002107 -0.000002227 0.000220762 8 1 -0.000002846 -0.000007069 0.000220117 9 1 -0.000004576 0.000001741 0.000210212 10 1 -0.000002229 0.000003838 0.000219827 11 1 -0.000000658 0.000007353 0.000218538 12 6 0.000008474 0.000062956 0.000611969 13 8 0.000005054 -0.000043404 -0.000668407 14 8 -0.000041091 -0.000024506 -0.000228833 15 8 0.000048416 -0.000048345 -0.000564474 16 1 0.000004160 0.000060692 0.000623734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668407 RMS 0.000203986 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= 6.4955162861D-04 Isotropic polarizability= 80.26 Bohr**3. 1 2 3 1 0.124409D+03 2 0.146502D+01 0.871656D+02 3 0.235144D-02 -0.361568D-02 0.292120D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.8678783714D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 4.5665255706D-03 Max difference in off-diagonal hyperpolarizabilities= 1.3947800217D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.148214D+03 K= 2 block: 1 2 1 0.962860D+02 2 -0.667770D+02 -0.270147D+01 K= 3 block: 1 2 3 1 0.243403D-01 2 -0.191518D-02 0.458005D-02 3 -0.184532D+01 -0.684908D+00 -0.276685D-02 Full mass-weighted force constant matrix: Low frequencies --- -10.9170 -9.1941 -0.0013 -0.0009 -0.0006 3.9723 Low frequencies --- 48.4142 114.5421 166.2079 Diagonal vibrational polarizability: 17.4264301 3.1815038 17.2815513 Diagonal vibrational hyperpolarizability: -134.1629865 -3.3774470 0.0395423 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 -- 48.3857 114.5378 166.2075 Red. masses -- 6.9118 6.3971 6.0788 Frc consts -- 0.0095 0.0494 0.0989 IR Inten -- 0.0011 0.0003 0.6119 Raman Activ -- 1.8692 0.9035 0.0913 Depolar (P) -- 0.7500 0.7500 0.7435 Depolar (U) -- 0.8571 0.8571 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.16 -0.14 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 -0.26 -0.01 -0.20 0.00 3 6 0.00 0.00 0.17 0.00 0.00 -0.17 0.12 -0.11 0.00 4 6 0.00 0.00 0.24 0.00 0.00 0.09 0.11 0.09 0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.25 -0.05 0.16 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.09 -0.19 0.05 0.00 7 1 0.00 0.00 -0.33 0.00 0.00 0.21 -0.32 0.11 0.00 8 1 0.00 0.00 -0.42 0.00 0.00 -0.23 -0.27 -0.22 0.00 9 1 0.00 0.00 0.11 0.00 0.00 0.50 -0.07 0.29 0.00 10 1 0.00 0.00 0.42 0.00 0.00 0.19 0.23 0.18 0.00 11 1 0.00 0.00 0.29 0.00 0.00 -0.24 0.26 -0.17 0.00 12 6 0.00 0.00 -0.10 0.00 0.00 -0.16 -0.01 -0.16 0.00 13 8 0.00 0.00 -0.39 0.00 0.00 0.10 -0.17 -0.07 0.00 14 8 0.00 0.00 0.28 0.00 0.00 -0.25 0.18 -0.03 0.00 15 8 0.00 0.00 0.18 0.00 0.00 0.35 0.14 0.30 0.00 16 1 0.00 0.00 -0.07 0.00 0.00 0.38 -0.10 0.30 0.00 4 5 6 A A A Frequencies -- 216.2047 352.9111 384.6903 Red. masses -- 7.1595 8.1093 6.3043 Frc consts -- 0.1972 0.5951 0.5497 IR Inten -- 0.4038 4.9407 31.9423 Raman Activ -- 4.0466 3.8362 1.1682 Depolar (P) -- 0.7500 0.3172 0.1349 Depolar (U) -- 0.8571 0.4817 0.2378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.14 -0.15 0.00 0.09 0.09 0.00 2 6 0.00 0.00 0.21 0.03 -0.12 0.00 -0.03 0.11 0.00 3 6 0.00 0.00 0.25 0.24 -0.03 0.00 -0.01 0.13 0.00 4 6 0.00 0.00 0.03 0.27 0.07 0.00 0.00 0.03 0.00 5 6 0.00 0.00 -0.23 0.28 0.07 0.00 0.11 -0.03 0.00 6 6 0.00 0.00 -0.02 0.15 -0.04 0.00 0.13 -0.01 0.00 7 1 0.00 0.00 -0.11 0.01 0.02 0.00 0.17 -0.02 0.00 8 1 0.00 0.00 0.35 0.15 -0.14 0.00 0.19 0.16 0.00 9 1 0.00 0.00 -0.53 0.28 0.13 0.00 0.11 -0.09 0.00 10 1 0.00 0.00 -0.01 0.28 0.07 0.00 -0.09 -0.04 0.00 11 1 0.00 0.00 0.32 0.42 -0.12 0.00 -0.04 0.14 0.00 12 6 0.00 0.00 -0.10 -0.14 0.04 0.00 -0.08 -0.18 0.00 13 8 0.00 0.00 -0.19 -0.30 0.12 0.00 0.13 -0.28 0.00 14 8 0.00 0.00 -0.37 -0.23 0.05 0.00 -0.08 -0.18 0.00 15 8 0.00 0.00 0.27 -0.27 -0.05 0.00 -0.18 0.32 0.00 16 1 0.00 0.00 -0.10 -0.17 -0.05 0.00 -0.60 0.34 0.00 7 8 9 A A A Frequencies -- 411.9786 429.3106 482.7684 Red. masses -- 2.8965 1.7931 1.6573 Frc consts -- 0.2897 0.1947 0.2276 IR Inten -- 1.2060 44.0179 41.7765 Raman Activ -- 0.1059 2.2997 2.6708 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 6 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.01 2 6 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 -0.17 3 6 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.02 4 6 0.00 0.00 -0.19 0.00 0.00 -0.10 0.00 0.00 0.07 5 6 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 -0.11 6 6 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 0.08 7 1 0.00 0.00 0.45 0.00 0.00 -0.10 0.00 0.00 0.22 8 1 0.00 0.00 -0.42 0.00 0.00 -0.23 0.00 0.00 0.14 9 1 0.00 0.00 -0.08 0.00 0.00 0.24 0.00 0.00 -0.20 10 1 0.00 0.00 -0.39 0.00 0.00 -0.23 0.00 0.00 0.22 11 1 0.00 0.00 0.49 0.00 0.00 -0.09 0.00 0.00 0.15 12 6 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.05 14 8 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 16 1 0.00 0.00 0.21 0.00 0.00 -0.87 0.00 0.00 -0.88 10 11 12 A A A Frequencies -- 484.9160 631.1242 697.2625 Red. masses -- 8.6805 6.4257 6.7501 Frc consts -- 1.2026 1.5080 1.9335 IR Inten -- 5.4164 0.4028 5.4567 Raman Activ -- 0.8222 5.5993 2.9739 Depolar (P) -- 0.7311 0.7499 0.1284 Depolar (U) -- 0.8447 0.8571 0.2275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.17 0.00 -0.26 0.19 0.00 0.06 0.27 0.01 2 6 0.08 -0.16 -0.01 -0.02 0.14 0.00 0.29 0.04 -0.01 3 6 0.09 -0.22 0.00 0.21 0.24 0.00 0.10 -0.21 0.01 4 6 0.07 -0.07 0.00 0.28 -0.21 0.00 0.08 -0.24 -0.01 5 6 -0.10 0.02 0.00 0.02 -0.15 0.00 -0.30 -0.04 0.01 6 6 -0.16 -0.03 0.00 -0.23 -0.27 0.00 0.04 0.26 -0.01 7 1 -0.23 -0.01 0.01 -0.07 -0.34 0.00 0.39 0.11 -0.01 8 1 -0.25 -0.29 0.00 -0.12 0.29 0.00 -0.16 0.11 0.03 9 1 -0.12 0.14 -0.01 -0.03 0.27 0.00 -0.29 -0.05 0.03 10 1 0.22 0.03 0.01 0.14 -0.31 0.00 0.36 -0.03 -0.01 11 1 0.13 -0.24 0.00 0.07 0.31 0.00 -0.16 -0.09 0.03 12 6 0.09 0.19 0.00 0.01 0.00 0.00 0.11 -0.06 -0.01 13 8 0.46 0.04 0.00 -0.02 0.02 0.00 -0.14 0.06 0.00 14 8 -0.16 0.18 0.00 0.00 0.01 0.00 -0.01 -0.12 0.00 15 8 -0.24 0.13 0.00 0.01 0.00 0.00 -0.13 0.03 0.00 16 1 -0.23 0.14 -0.03 0.02 0.00 0.00 -0.20 0.03 -0.01 13 14 15 A A A Frequencies -- 697.4213 714.4738 799.1232 Red. masses -- 3.3066 1.8906 2.2791 Frc consts -- 0.9476 0.5686 0.8575 IR Inten -- 0.1087 102.5628 3.2345 Raman Activ -- 0.1142 1.2694 0.0863 Depolar (P) -- 0.7081 0.7500 0.7500 Depolar (U) -- 0.8291 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.07 2 6 0.01 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.21 3 6 0.00 -0.01 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.06 4 6 0.00 -0.01 0.20 0.00 0.00 -0.04 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.11 6 6 0.00 0.01 0.20 0.00 0.00 -0.04 0.00 0.00 -0.02 7 1 0.01 0.00 0.11 0.00 0.00 0.45 0.00 0.00 0.56 8 1 0.00 0.00 -0.47 0.00 0.00 0.39 0.00 0.00 0.11 9 1 -0.01 0.00 -0.55 0.00 0.00 0.44 0.00 0.00 0.52 10 1 0.01 0.00 0.10 0.00 0.00 0.43 0.00 0.00 0.52 11 1 0.00 0.00 -0.47 0.00 0.00 0.38 0.00 0.00 0.03 12 6 0.00 0.00 0.16 0.00 0.00 0.24 0.00 0.00 -0.21 13 8 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.06 14 8 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.18 0.00 0.00 0.23 0.00 0.00 -0.13 16 17 18 A A A Frequencies -- 866.4418 899.6884 945.2673 Red. masses -- 1.2480 8.5791 13.2446 Frc consts -- 0.5520 4.0915 6.9726 IR Inten -- 0.0229 6.2644 36.8914 Raman Activ -- 4.8778 14.6355 10.2098 Depolar (P) -- 0.7500 0.1126 0.4334 Depolar (U) -- 0.8571 0.2024 0.6047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.04 -0.11 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.12 0.02 0.00 0.10 -0.02 0.00 3 6 0.00 0.00 0.07 -0.06 0.07 0.00 -0.03 0.10 0.00 4 6 0.00 0.00 0.08 -0.12 0.14 0.00 -0.12 0.12 0.00 5 6 0.00 0.00 0.01 0.09 0.02 0.00 0.03 -0.02 0.00 6 6 0.00 0.00 -0.07 -0.10 -0.17 0.00 -0.05 -0.10 0.00 7 1 0.00 0.00 0.47 -0.29 -0.10 0.00 -0.08 -0.09 0.00 8 1 0.00 0.00 0.51 -0.08 -0.15 0.00 0.02 0.03 0.00 9 1 0.00 0.00 -0.05 0.08 0.03 0.00 0.03 -0.10 0.00 10 1 0.00 0.00 -0.53 -0.26 0.04 0.00 -0.26 0.03 0.00 11 1 0.00 0.00 -0.46 -0.10 0.10 0.00 -0.04 0.11 0.00 12 6 0.00 0.00 0.00 0.27 0.09 0.00 0.20 -0.19 0.00 13 8 0.00 0.00 0.00 0.00 0.36 0.00 -0.07 -0.08 0.00 14 8 0.00 0.00 0.00 0.04 -0.46 0.00 0.55 0.28 0.00 15 8 0.00 0.00 0.00 -0.10 0.06 0.00 -0.56 -0.12 0.00 16 1 0.00 0.00 0.00 -0.47 0.06 0.00 0.16 -0.11 0.00 19 20 21 A A A Frequencies -- 954.9447 984.4319 1011.0996 Red. masses -- 1.3732 1.3555 1.2762 Frc consts -- 0.7378 0.7740 0.7687 IR Inten -- 1.3371 0.0845 0.0400 Raman Activ -- 2.2114 0.0764 0.3745 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 6 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 -0.03 2 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 -0.05 4 6 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.09 5 6 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.09 6 6 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 0.07 7 1 0.00 0.00 -0.14 0.00 0.00 0.53 0.00 0.00 -0.44 8 1 0.00 0.00 0.61 0.00 0.00 -0.42 0.00 0.00 0.25 9 1 0.00 0.00 -0.59 0.00 0.00 -0.17 0.00 0.00 0.54 10 1 0.00 0.00 0.11 0.00 0.00 -0.40 0.00 0.00 -0.54 11 1 0.00 0.00 0.47 0.00 0.00 0.57 0.00 0.00 0.37 12 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 13 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1019.6388 1054.6151 1106.9339 Red. masses -- 6.2641 2.3860 1.9705 Frc consts -- 3.8371 1.5635 1.4226 IR Inten -- 1.8313 8.3171 32.5796 Raman Activ -- 27.9810 12.3191 0.6127 Depolar (P) -- 0.1062 0.1163 0.3507 Depolar (U) -- 0.1921 0.2083 0.5193 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.33 0.00 0.04 0.07 0.00 0.10 -0.02 0.00 2 6 -0.03 0.00 0.00 0.04 0.00 0.00 -0.10 0.05 0.00 3 6 0.15 0.37 0.00 0.06 -0.05 0.00 -0.09 -0.08 0.00 4 6 0.03 -0.05 0.00 -0.06 0.20 0.00 0.10 -0.06 0.00 5 6 -0.38 -0.04 0.00 -0.15 -0.02 0.00 -0.03 0.08 0.00 6 6 0.02 0.06 0.00 -0.01 -0.20 0.00 -0.03 -0.05 0.00 7 1 -0.01 0.05 0.00 0.35 -0.37 0.00 -0.14 -0.01 0.00 8 1 0.19 -0.38 0.00 0.29 0.25 0.00 0.50 0.28 0.00 9 1 -0.39 -0.04 0.00 -0.16 -0.04 0.00 -0.08 0.53 0.00 10 1 0.00 -0.06 0.00 0.23 0.43 0.00 0.39 0.15 0.00 11 1 0.12 0.40 0.00 0.40 -0.20 0.00 -0.34 0.02 0.00 12 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.08 0.06 0.00 13 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 14 8 0.01 -0.01 0.00 -0.05 0.02 0.00 0.09 -0.05 0.00 15 8 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 16 1 -0.02 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 25 26 27 A A A Frequencies -- 1132.0677 1196.6346 1212.5268 Red. masses -- 2.8852 1.1054 1.1460 Frc consts -- 2.1785 0.9326 0.9927 IR Inten -- 28.9404 0.4090 19.2506 Raman Activ -- 1.9408 7.6617 5.4536 Depolar (P) -- 0.1186 0.7474 0.2671 Depolar (U) -- 0.2121 0.8554 0.4216 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 2 6 0.22 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.07 0.01 0.00 0.01 -0.01 0.00 -0.04 0.02 0.00 4 6 -0.03 0.01 0.00 -0.04 -0.03 0.00 0.03 0.03 0.00 5 6 0.03 0.06 0.00 -0.01 0.07 0.00 0.01 0.01 0.00 6 6 -0.09 -0.09 0.00 0.03 -0.02 0.00 0.05 -0.02 0.00 7 1 -0.41 0.04 0.00 0.39 -0.17 0.00 0.51 -0.22 0.00 8 1 0.10 -0.05 0.00 -0.09 -0.07 0.00 -0.43 -0.31 0.00 9 1 -0.01 0.37 0.00 -0.08 0.68 0.00 0.00 0.04 0.00 10 1 -0.02 0.01 0.00 -0.43 -0.32 0.00 0.32 0.25 0.00 11 1 -0.66 0.28 0.00 0.19 -0.09 0.00 -0.43 0.20 0.00 12 6 0.13 -0.11 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 13 8 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.14 0.10 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 8 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1302.4747 1355.9685 1370.4547 Red. masses -- 5.4091 1.8783 2.9773 Frc consts -- 5.4064 2.0348 3.2946 IR Inten -- 245.9678 22.2522 3.9948 Raman Activ -- 58.8937 5.0223 1.7652 Depolar (P) -- 0.2796 0.3022 0.7093 Depolar (U) -- 0.4370 0.4642 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.18 -0.11 0.00 2 6 -0.32 -0.13 0.00 -0.05 0.21 0.00 -0.02 0.09 0.00 3 6 -0.10 0.05 0.00 0.00 -0.03 0.00 0.21 -0.07 0.00 4 6 0.09 -0.04 0.00 -0.07 -0.09 0.00 -0.11 -0.07 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.03 0.20 0.00 6 6 0.05 0.09 0.00 0.10 -0.05 0.00 0.13 -0.05 0.00 7 1 0.45 -0.08 0.00 -0.36 0.14 0.00 0.13 -0.04 0.00 8 1 0.40 0.33 0.00 -0.37 -0.31 0.00 0.44 0.36 0.00 9 1 0.00 0.10 0.00 -0.01 0.17 0.00 0.05 -0.42 0.00 10 1 0.31 0.12 0.00 0.41 0.26 0.00 -0.13 -0.08 0.00 11 1 -0.01 0.00 0.00 0.46 -0.24 0.00 -0.47 0.24 0.00 12 6 0.39 -0.24 0.00 0.06 -0.04 0.00 0.01 0.00 0.00 13 8 0.00 0.10 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 14 8 -0.11 0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.03 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 31 32 33 A A A Frequencies -- 1497.4416 1531.3211 1542.2438 Red. masses -- 2.2039 1.1938 2.1974 Frc consts -- 2.9117 1.6494 3.0794 IR Inten -- 30.4335 201.7310 1.2716 Raman Activ -- 6.7941 11.2765 2.9163 Depolar (P) -- 0.4559 0.5006 0.3107 Depolar (U) -- 0.6263 0.6672 0.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.00 0.02 0.00 0.00 -0.06 -0.10 0.00 2 6 -0.02 0.16 0.00 0.00 0.02 0.00 0.14 0.01 0.00 3 6 -0.08 -0.07 0.00 -0.01 -0.01 0.00 -0.08 0.09 0.00 4 6 0.14 0.01 0.00 0.02 0.00 0.00 -0.10 -0.12 0.00 5 6 -0.01 0.13 0.00 0.00 0.02 0.00 0.10 0.01 0.00 6 6 -0.14 -0.01 0.00 -0.01 -0.01 0.00 -0.12 0.09 0.00 7 1 0.37 -0.25 0.00 0.02 -0.02 0.00 0.45 -0.14 0.00 8 1 -0.05 -0.18 0.00 -0.04 -0.04 0.00 0.41 0.24 0.00 9 1 0.08 -0.63 0.00 0.01 -0.08 0.00 0.12 0.04 0.00 10 1 -0.25 -0.30 0.00 -0.03 -0.04 0.00 0.42 0.26 0.00 11 1 0.14 -0.18 0.00 0.02 -0.03 0.00 0.41 -0.12 0.00 12 6 0.04 0.00 0.00 -0.03 -0.04 0.00 -0.03 0.02 0.00 13 8 -0.02 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 14 8 -0.01 -0.01 0.00 0.03 0.05 0.00 0.00 0.00 0.00 15 8 -0.01 0.01 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 16 1 0.22 0.00 0.00 -0.99 -0.01 0.00 -0.04 0.00 0.00 34 35 36 A A A Frequencies -- 1640.6339 1661.6934 1786.8420 Red. masses -- 5.5214 5.4468 8.7313 Frc consts -- 8.7563 8.8611 16.4249 IR Inten -- 3.4298 15.1948 182.1238 Raman Activ -- 5.3543 94.0012 92.1453 Depolar (P) -- 0.4807 0.5072 0.2545 Depolar (U) -- 0.6492 0.6730 0.4058 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.20 0.00 0.28 0.11 0.00 -0.01 0.03 0.00 2 6 0.04 -0.29 0.00 -0.20 -0.01 0.00 -0.08 -0.10 0.00 3 6 -0.12 0.17 0.00 0.30 -0.06 0.00 -0.01 0.03 0.00 4 6 -0.05 -0.21 0.00 -0.27 -0.09 0.00 0.00 -0.02 0.00 5 6 -0.04 0.36 0.00 0.14 0.00 0.00 -0.01 0.03 0.00 6 6 0.07 -0.20 0.00 -0.28 0.04 0.00 0.03 -0.02 0.00 7 1 -0.22 -0.09 0.00 0.27 -0.21 0.00 -0.04 0.01 0.00 8 1 -0.31 -0.09 0.00 -0.27 -0.31 0.00 -0.05 0.02 0.00 9 1 0.07 -0.53 0.00 0.15 0.03 0.00 0.00 -0.03 0.00 10 1 0.25 -0.02 0.00 0.20 0.27 0.00 0.04 0.01 0.00 11 1 0.28 0.00 0.00 -0.33 0.24 0.00 0.05 0.02 0.00 12 6 -0.05 -0.02 0.00 0.02 -0.01 0.00 0.36 0.57 0.00 13 8 0.03 0.04 0.00 0.00 0.01 0.00 -0.19 -0.36 0.00 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.00 0.00 0.00 0.00 0.00 -0.59 -0.06 0.00 37 38 39 A A A Frequencies -- 3191.7135 3203.7608 3213.1375 Red. masses -- 1.0861 1.0899 1.0946 Frc consts -- 6.5188 6.5912 6.6582 IR Inten -- 0.4224 12.6724 18.7413 Raman Activ -- 55.6288 108.1016 143.1627 Depolar (P) -- 0.7470 0.7482 0.1555 Depolar (U) -- 0.8552 0.8560 0.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 4 6 0.03 -0.03 0.00 0.04 -0.05 0.00 -0.02 0.03 0.00 5 6 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 6 6 0.02 0.03 0.00 -0.02 -0.05 0.00 -0.01 -0.04 0.00 7 1 -0.18 -0.42 0.00 0.27 0.62 0.00 0.19 0.45 0.00 8 1 -0.06 0.08 0.00 0.10 -0.14 0.00 0.13 -0.19 0.00 9 1 0.72 0.08 0.00 -0.03 -0.01 0.00 0.66 0.08 0.00 10 1 -0.29 0.39 0.00 -0.41 0.55 0.00 0.26 -0.36 0.00 11 1 -0.04 -0.10 0.00 -0.07 -0.17 0.00 0.09 0.21 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3229.9874 3232.2745 3420.5347 Red. masses -- 1.0932 1.0941 1.0655 Frc consts -- 6.7200 6.7346 7.3453 IR Inten -- 4.2721 2.0375 60.3895 Raman Activ -- 59.1666 140.3822 53.1285 Depolar (P) -- 0.1810 0.1537 0.1741 Depolar (U) -- 0.3065 0.2665 0.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.07 0.00 0.01 0.02 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.12 0.27 0.00 0.00 0.00 0.00 8 1 -0.14 0.19 0.00 -0.55 0.74 0.00 0.00 0.00 0.00 9 1 -0.07 -0.01 0.00 0.10 0.01 0.00 0.00 0.00 0.00 10 1 -0.17 0.22 0.00 0.06 -0.08 0.00 0.00 0.00 0.00 11 1 0.38 0.84 0.00 -0.08 -0.19 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -1.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 496.687872189.698432686.38624 X 0.99999 0.00385 0.00000 Y -0.00385 0.99999 -0.00002 Z 0.00000 0.00002 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) 0.17438 0.03956 0.03224 Rotational constants (GHZ): 3.63355 0.82420 0.67181 Zero-point vibrational energy 312201.9 (Joules/Mol) 74.61805 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.62 164.79 239.14 311.07 507.76 (Kelvin) 553.48 592.74 617.68 694.60 697.69 908.05 1003.20 1003.43 1027.97 1149.76 1246.61 1294.45 1360.03 1373.95 1416.38 1454.75 1467.03 1517.35 1592.63 1628.79 1721.69 1744.55 1873.97 1950.93 1971.78 2154.48 2203.23 2218.94 2360.50 2390.80 2570.86 4592.16 4609.49 4622.98 4647.23 4650.52 4921.38 Zero-point correction= 0.118911 (Hartree/Particle) Thermal correction to Energy= 0.127203 Thermal correction to Enthalpy= 0.128147 Thermal correction to Gibbs Free Energy= 0.085034 Sum of electronic and zero-point Energies= -495.828449 Sum of electronic and thermal Energies= -495.820158 Sum of electronic and thermal Enthalpies= -495.819213 Sum of electronic and thermal Free Energies= -495.862327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.821 31.157 90.740 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.459 Vibrational 78.044 25.195 20.602 Vibration 1 0.595 1.978 4.882 Vibration 2 0.607 1.937 3.191 Vibration 3 0.624 1.884 2.478 Vibration 4 0.645 1.816 1.991 Vibration 5 0.729 1.569 1.153 Vibration 6 0.754 1.503 1.021 Vibration 7 0.776 1.444 0.920 Vibration 8 0.791 1.406 0.861 Vibration 9 0.839 1.288 0.703 Vibration 10 0.841 1.284 0.697 Q Log10(Q) Ln(Q) Total Bot 0.771272D-39 -39.112793 -90.060533 Total V=0 0.382435D+16 15.582558 35.880165 Vib (Bot) 0.197751D-52 -52.703881 -121.355170 Vib (Bot) 1 0.427306D+01 0.630739 1.452329 Vib (Bot) 2 0.178640D+01 0.251979 0.580203 Vib (Bot) 3 0.121398D+01 0.084212 0.193906 Vib (Bot) 4 0.916336D+00 -0.037945 -0.087373 Vib (Bot) 5 0.521803D+00 -0.282494 -0.650465 Vib (Bot) 6 0.468456D+00 -0.329331 -0.758313 Vib (Bot) 7 0.428808D+00 -0.367737 -0.846745 Vib (Bot) 8 0.406075D+00 -0.391393 -0.901217 Vib (Bot) 9 0.345609D+00 -0.461415 -1.062447 Vib (Bot) 10 0.343441D+00 -0.464148 -1.068740 Vib (V=0) 0.980550D+02 1.991470 4.585529 Vib (V=0) 1 0.480221D+01 0.681441 1.569076 Vib (V=0) 2 0.235505D+01 0.372001 0.856564 Vib (V=0) 3 0.181292D+01 0.258378 0.594937 Vib (V=0) 4 0.154387D+01 0.188612 0.434294 Vib (V=0) 5 0.122269D+01 0.087316 0.201052 Vib (V=0) 6 0.118516D+01 0.073779 0.169882 Vib (V=0) 7 0.115869D+01 0.063968 0.147293 Vib (V=0) 8 0.114413D+01 0.058474 0.134640 Vib (V=0) 9 0.110782D+01 0.044469 0.102394 Vib (V=0) 10 0.110659D+01 0.043987 0.101283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637417D+08 7.804423 17.970349 Rotational 0.611878D+06 5.786665 13.324288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029600 -0.000020663 -0.000002938 2 6 -0.000051270 0.000027803 -0.000000158 3 6 0.000008128 -0.000020713 -0.000000510 4 6 -0.000000698 0.000007965 0.000000083 5 6 -0.000000382 -0.000001774 0.000000321 6 6 0.000000274 0.000014625 0.000001622 7 1 -0.000002171 0.000001089 0.000000305 8 1 -0.000007275 0.000000642 -0.000000733 9 1 0.000000261 0.000004249 -0.000000277 10 1 0.000002319 0.000002860 -0.000000704 11 1 0.000005791 0.000003332 0.000001081 12 6 0.000061454 0.000015636 0.000009388 13 8 -0.000039101 -0.000020375 -0.000005382 14 8 -0.000037696 0.000029142 0.000000647 15 8 -0.000027418 -0.000062607 -0.000003251 16 1 0.000058186 0.000018788 0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062607 RMS 0.000021604 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000030( 1) -0.000021( 17) -0.000003( 33) 2 C -0.000051( 2) 0.000028( 18) 0.000000( 34) 3 C 0.000008( 3) -0.000021( 19) -0.000001( 35) 4 C -0.000001( 4) 0.000008( 20) 0.000000( 36) 5 C 0.000000( 5) -0.000002( 21) 0.000000( 37) 6 C 0.000000( 6) 0.000015( 22) 0.000002( 38) 7 H -0.000002( 7) 0.000001( 23) 0.000000( 39) 8 H -0.000007( 8) 0.000001( 24) -0.000001( 40) 9 H 0.000000( 9) 0.000004( 25) 0.000000( 41) 10 H 0.000002( 10) 0.000003( 26) -0.000001( 42) 11 H 0.000006( 11) 0.000003( 27) 0.000001( 43) 12 C 0.000061( 12) 0.000016( 28) 0.000009( 44) 13 O -0.000039( 13) -0.000020( 29) -0.000005( 45) 14 O -0.000038( 14) 0.000029( 30) 0.000001( 46) 15 O -0.000027( 15) -0.000063( 31) -0.000003( 47) 16 H 0.000058( 16) 0.000019( 32) 0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000062607 RMS 0.000021604 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 --- 0.00088 0.00287 0.00658 0.01127 0.01470 Eigenvalues --- 0.01722 0.02729 0.02944 0.03136 0.04145 Eigenvalues --- 0.05347 0.05408 0.06016 0.07133 0.07962 Eigenvalues --- 0.08348 0.09367 0.10220 0.13970 0.17499 Eigenvalues --- 0.18263 0.18737 0.19216 0.23694 0.25551 Eigenvalues --- 0.29548 0.32652 0.41620 0.48255 0.52005 Eigenvalues --- 0.62789 0.69139 0.74952 0.83853 0.84952 Eigenvalues --- 0.91147 1.01078 1.08984 1.13394 1.28420 Eigenvalues --- 1.28948 1.59569 Angle between quadratic step and forces= 81.88 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000015 0.000010 0.000000 0.000026 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.62410 0.00003 0.00000 -0.00005 -0.00006 -2.62416 Y1 0.51709 -0.00002 0.00000 0.00001 0.00000 0.51709 Z1 0.01767 0.00000 0.00000 -0.00023 -0.00015 0.01752 X2 0.02648 -0.00005 0.00000 -0.00011 -0.00012 0.02636 Y2 0.44321 0.00003 0.00000 0.00003 0.00002 0.44323 Z2 0.01627 0.00000 0.00000 0.00004 0.00005 0.01632 X3 1.42053 0.00001 0.00000 -0.00002 -0.00003 1.42051 Y3 2.69481 -0.00002 0.00000 -0.00003 -0.00004 2.69477 Z3 0.09960 0.00000 0.00000 0.00026 0.00023 0.09983 X4 0.16991 0.00000 0.00000 0.00001 0.00001 0.16992 Y4 5.00767 0.00001 0.00000 0.00002 0.00001 5.00768 Z4 0.18385 0.00000 0.00000 0.00023 0.00024 0.18409 X5 -2.46960 0.00000 0.00000 0.00001 0.00000 -2.46960 Y5 5.08132 0.00000 0.00000 0.00005 0.00004 5.08136 Z5 0.18520 0.00000 0.00000 0.00001 0.00008 0.18529 X6 -3.86126 0.00000 0.00000 -0.00001 -0.00002 -3.86128 Y6 2.83863 0.00001 0.00000 0.00008 0.00006 2.83869 Z6 0.10220 0.00000 0.00000 -0.00021 -0.00010 0.10210 X7 -5.91287 0.00000 0.00000 -0.00002 -0.00002 -5.91290 Y7 2.89903 0.00000 0.00000 0.00012 0.00010 2.89913 Z7 0.10340 0.00000 0.00000 -0.00041 -0.00024 0.10315 X8 -3.69722 -0.00001 0.00000 -0.00017 -0.00017 -3.69739 Y8 -1.22757 0.00000 0.00000 0.00008 0.00006 -1.22750 Z8 -0.04681 0.00000 0.00000 -0.00048 -0.00037 -0.04718 X9 -3.44371 0.00000 0.00000 0.00003 0.00003 -3.44368 Y9 6.88781 0.00000 0.00000 0.00008 0.00006 6.88788 Z9 0.25102 0.00000 0.00000 -0.00002 0.00008 0.25110 X10 1.25025 0.00000 0.00000 0.00004 0.00003 1.25029 Y10 6.75174 0.00000 0.00000 0.00001 0.00000 6.75174 Z10 0.24843 0.00000 0.00000 0.00037 0.00035 0.24878 X11 3.46812 0.00001 0.00000 -0.00001 -0.00002 3.46810 Y11 2.59251 0.00000 0.00000 -0.00003 -0.00004 2.59248 Z11 0.09688 0.00000 0.00000 0.00044 0.00036 0.09724 X12 1.45839 0.00006 0.00000 0.00001 0.00001 1.45840 Y12 -1.95779 0.00002 0.00000 0.00001 -0.00001 -1.95780 Z12 -0.07098 0.00001 0.00000 -0.00006 -0.00009 -0.07107 X13 3.75458 -0.00004 0.00000 -0.00005 -0.00005 3.75452 Y13 -2.17765 -0.00002 0.00000 -0.00008 -0.00009 -2.17774 Z13 -0.07679 -0.00001 0.00000 -0.00095 -0.00104 -0.07783 X14 -0.07430 -0.00004 0.00000 -0.00003 -0.00003 -0.07432 Y14 -4.01599 0.00003 0.00000 -0.00007 -0.00008 -4.01607 Z14 -0.14840 0.00000 0.00000 0.00083 0.00084 -0.14756 X15 1.38230 -0.00003 0.00000 0.00018 0.00017 1.38248 Y15 -6.31378 -0.00006 0.00000 -0.00014 -0.00016 -6.31393 Z15 -0.23138 0.00000 0.00000 0.00027 0.00024 -0.23114 X16 3.11266 0.00006 0.00000 0.00025 0.00025 3.11291 Y16 -5.59391 0.00002 0.00000 0.00008 0.00007 -5.59384 Z16 -0.20322 0.00000 0.00000 -0.00041 -0.00048 -0.20370 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.835023D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 16:31:33 2010.