Entering Gaussian System, Link 0=g03 Input=c0003.gjf Output=c0003.log Initial command: l1.exe .\gxx.inp c0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 12-Jan-2011 ********************************************* %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; ------------ Hydroquinone ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23382 0.00019 -0.66411 C -1.189 -0.00004 0.73178 C 0.03882 -0.00025 1.39109 C 1.23382 -0.00019 0.66411 C 1.189 0.00005 -0.73178 C -0.03882 0.00022 -1.39109 H -2.12043 -0.00005 1.28911 H 0.06385 -0.00044 2.47957 H 2.12043 0.00007 -1.28911 H -0.06385 0.00036 -2.47958 O -2.47077 0.0003 -1.26093 H -2.35182 0.00115 -2.22285 O 2.47076 -0.00037 1.26093 H 2.35182 -0.00046 2.22285 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 -1.233821 0.000192 -0.664114 2 6 0 -1.188996 -0.000038 0.731776 3 6 0 0.038815 -0.000247 1.391091 4 6 0 1.233822 -0.000191 0.664113 5 6 0 1.188996 0.000049 -0.731776 6 6 0 -0.038815 0.000216 -1.391092 7 1 0 -2.120426 -0.000054 1.289108 8 1 0 0.063848 -0.000436 2.479575 9 1 0 2.120425 0.000071 -1.289109 10 1 0 -0.063849 0.000359 -2.479576 11 8 0 -2.470765 0.000302 -1.260927 12 1 0 -2.351823 0.001154 -2.222852 13 8 0 2.470765 -0.000367 1.260929 14 1 0 2.351821 -0.000462 2.222855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396610 0.000000 3 C 2.417327 1.393634 0.000000 4 C 2.802400 2.423763 1.398763 0.000000 5 C 2.423762 2.792281 2.414432 1.396609 0.000000 6 C 1.398762 2.414433 2.783265 2.417328 1.393635 7 H 2.145028 1.085440 2.161648 3.411978 3.877660 8 H 3.400989 2.150446 1.088772 2.159801 3.402754 9 H 3.411977 3.877660 3.393607 2.145027 1.085440 10 H 2.159800 3.402754 3.872028 3.400989 2.150448 11 O 1.373396 2.369345 3.651190 4.174894 3.697818 12 H 1.918227 3.175216 4.333098 4.603414 3.841967 13 O 4.174894 3.697817 2.435430 1.373396 2.369346 14 H 4.603413 3.841966 2.458013 1.918228 3.175217 6 7 8 9 10 6 C 0.000000 7 H 3.393607 0.000000 8 H 3.872028 2.487622 0.000000 9 H 2.161648 4.963066 4.293307 0.000000 10 H 1.088772 4.293307 4.960795 2.487623 0.000000 11 O 2.435431 2.573988 4.518364 4.591277 2.697842 12 H 2.458013 3.519575 5.286614 4.568685 2.302332 13 O 3.651192 4.591277 2.697841 2.573991 4.518367 14 H 4.333100 4.568684 2.302330 3.519578 5.286617 11 12 13 14 11 O 0.000000 12 H 0.969252 0.000000 13 O 5.547835 5.949293 0.000000 14 H 5.949291 6.472139 0.969252 0.000000 Stoichiometry C6H6O2 Framework group C1[X(C6H6O2)] Deg. of freedom 36 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 -1.400960 -0.025918 0.000000 2 6 0 -0.677670 -1.220644 0.000013 3 6 0 0.715700 -1.193488 -0.000005 4 6 0 1.400961 0.025920 0.000000 5 6 0 0.677670 1.220644 -0.000002 6 6 0 -0.715701 1.193489 -0.000026 7 1 0 -1.216344 -2.162987 0.000034 8 1 0 1.271059 -2.129971 -0.000006 9 1 0 1.216344 2.162987 -0.000017 10 1 0 -1.271060 2.129972 -0.000071 11 8 0 -2.771654 -0.112029 -0.000071 12 1 0 -3.139485 0.784714 0.000624 13 8 0 2.771655 0.112028 0.000006 14 1 0 3.139485 -0.784717 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6104422 1.4761026 1.1686356 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.647431144772 -0.048978318615 0.000000000000 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 -2.647431144772 -0.048978318615 0.000000000000 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 -2.647431144772 -0.048978318615 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.647431144772 -0.048978318615 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.280610518840 -2.306683051077 0.000024062073 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 -1.280610518840 -2.306683051077 0.000024062073 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 -1.280610518840 -2.306683051077 0.000024062073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.280610518840 -2.306683051077 0.000024062073 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.352476730440 -2.255365176538 -0.000009384391 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 1.352476730440 -2.255365176538 -0.000009384391 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 1.352476730440 -2.255365176538 -0.000009384391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.352476730440 -2.255365176538 -0.000009384391 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.647431884100 0.048981265758 0.000000000000 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 2.647431884100 0.048981265758 0.000000000000 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 2.647431884100 0.048981265758 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.647431884100 0.048981265758 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.280610568106 2.306683546226 -0.000003736856 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 1.280610568106 2.306683546226 -0.000003736856 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 1.280610568106 2.306683546226 -0.000003736856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.280610568106 2.306683546226 -0.000003736856 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.352478099740 2.255367184587 -0.000048411482 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 -1.352478099740 2.255367184587 -0.000048411482 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 -1.352478099740 2.255367184587 -0.000048411482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.352478099740 2.255367184587 -0.000048411482 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.298557422529 -4.087452214730 0.000064963488 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 -2.298557422529 -4.087452214730 0.000064963488 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 2.401953120680 -4.025062551483 -0.000011667550 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 2.401953120680 -4.025062551483 -0.000011667550 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.298556218442 4.087453558236 -0.000031962453 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 2.298556218442 4.087453558236 -0.000031962453 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.401955600702 4.025063142170 -0.000134269126 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 -2.401955600702 4.025063142170 -0.000134269126 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -5.237666869709 -0.211705033539 -0.000133492920 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 O11 Shell 34 SP 3 bf 100 - 103 -5.237666869709 -0.211705033539 -0.000133492920 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 O11 Shell 35 SP 1 bf 104 - 107 -5.237666869709 -0.211705033539 -0.000133492920 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -5.237666869709 -0.211705033539 -0.000133492920 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -5.932767602659 1.482894575036 0.001179226988 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -5.932767602659 1.482894575036 0.001179226988 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 5.237667944681 0.211701425203 0.000010910153 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 5.237667944681 0.211701425203 0.000010910153 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 5.237667944681 0.211701425203 0.000010910153 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 5.237667944681 0.211701425203 0.000010910153 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 5.932766171220 -1.482900344586 0.000128697025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 5.932766171220 -1.482900344586 0.000128697025 0.1612777588D+00 0.1000000000D+01 There are 132 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 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) 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) 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) = -382.678139180 A.U. after 13 cycles Convg = 0.4717D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 33 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 248 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17280 -19.17280 -10.24195 -10.24193 -10.19098 Alpha occ. eigenvalues -- -10.19097 -10.18652 -10.18652 -1.05226 -1.05128 Alpha occ. eigenvalues -- -0.84406 -0.74935 -0.72809 -0.63444 -0.59848 Alpha occ. eigenvalues -- -0.54926 -0.53997 -0.47218 -0.44151 -0.43260 Alpha occ. eigenvalues -- -0.42369 -0.40927 -0.38150 -0.37977 -0.36479 Alpha occ. eigenvalues -- -0.33664 -0.30194 -0.25199 -0.19891 Alpha virt. eigenvalues -- -0.00229 0.02977 0.06385 0.07787 0.09717 Alpha virt. eigenvalues -- 0.14429 0.16859 0.17527 0.19474 0.23932 Alpha virt. eigenvalues -- 0.24349 0.31415 0.34153 0.34713 0.35943 Alpha virt. eigenvalues -- 0.50747 0.52092 0.52634 0.53931 0.55388 Alpha virt. eigenvalues -- 0.58381 0.59644 0.60429 0.60669 0.62468 Alpha virt. eigenvalues -- 0.63132 0.66090 0.66570 0.68359 0.73856 Alpha virt. eigenvalues -- 0.77198 0.77300 0.83514 0.83521 0.86357 Alpha virt. eigenvalues -- 0.88649 0.90796 0.92145 0.94383 0.94587 Alpha virt. eigenvalues -- 0.96584 0.97648 0.99289 1.04156 1.05909 Alpha virt. eigenvalues -- 1.15964 1.19272 1.20110 1.21634 1.24022 Alpha virt. eigenvalues -- 1.29988 1.33054 1.35062 1.39361 1.45240 Alpha virt. eigenvalues -- 1.45592 1.45747 1.50906 1.66700 1.67215 Alpha virt. eigenvalues -- 1.72484 1.74987 1.76898 1.81289 1.84989 Alpha virt. eigenvalues -- 1.87484 1.91166 1.92890 1.96064 1.98754 Alpha virt. eigenvalues -- 1.99557 2.05655 2.06836 2.12081 2.14571 Alpha virt. eigenvalues -- 2.23663 2.26172 2.30780 2.31550 2.37542 Alpha virt. eigenvalues -- 2.43661 2.45552 2.50723 2.52408 2.59549 Alpha virt. eigenvalues -- 2.65083 2.66095 2.67719 2.72916 2.82498 Alpha virt. eigenvalues -- 2.89765 2.92713 2.98087 3.15001 3.42422 Alpha virt. eigenvalues -- 3.92595 3.95333 4.09524 4.11448 4.27131 Alpha virt. eigenvalues -- 4.32855 4.46181 4.79483 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17280 -19.17280 -10.24195 -10.24193 -10.19098 1 1 C 1S 0.00005 -0.00002 -0.70025 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0.00001 -0.00382 0.00041 0.00317 23 3PY 0.00137 -0.00046 -0.00736 0.00232 0.00318 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00008 0.00000 0.00033 -0.00025 -0.00074 26 4YY 0.00006 -0.00007 0.00020 -0.00016 -0.00065 27 4ZZ -0.00002 0.00001 0.00026 -0.00021 -0.00059 28 4XY -0.00001 0.00000 -0.00009 0.00011 0.00005 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00003 0.00345 0.00353 0.70294 32 2S 0.00015 0.00018 -0.00057 -0.00029 0.03545 33 2PX -0.00002 -0.00008 -0.00011 0.00003 -0.00004 34 2PY -0.00004 0.00000 -0.00019 -0.00024 0.00018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00305 -0.00142 0.01464 0.00372 -0.01603 37 3PX 0.00120 0.00089 -0.00383 -0.00028 0.00238 38 3PY -0.00148 -0.00077 0.00738 0.00261 -0.00414 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00007 -0.00004 -0.00033 -0.00023 -0.00653 41 4YY -0.00005 -0.00002 -0.00023 -0.00020 -0.00656 42 4ZZ 0.00002 0.00007 -0.00027 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0.00736 -0.00265 -0.00412 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00007 -0.00004 0.00033 -0.00023 0.00649 86 4YY 0.00005 -0.00002 0.00023 -0.00020 0.00652 87 4ZZ -0.00002 0.00007 0.00026 -0.00021 0.00666 88 4XY 0.00002 0.00000 0.00010 -0.00012 -0.00005 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00002 0.00000 -0.00021 0.00004 0.00006 92 2S 0.00057 -0.00036 -0.00192 0.00075 0.00090 93 8 H 1S -0.00008 -0.00006 0.00019 0.00004 -0.00037 94 2S -0.00037 -0.00027 0.00193 0.00083 0.00033 95 9 H 1S -0.00002 0.00001 0.00021 0.00004 -0.00006 96 2S -0.00059 -0.00033 0.00193 0.00074 -0.00089 97 10 H 1S 0.00008 -0.00007 -0.00019 0.00004 0.00037 98 2S 0.00035 -0.00029 -0.00193 0.00084 -0.00033 99 11 O 1S -0.68010 0.72312 -0.00013 0.00006 0.00001 100 2S -0.01750 0.01871 -0.00092 0.00058 0.00009 101 2PX -0.00029 0.00032 0.00000 -0.00002 0.00000 102 2PY -0.00064 0.00069 0.00002 -0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.01000 0.00993 0.00541 -0.00294 -0.00069 105 3PX -0.00096 0.00082 0.00224 -0.00166 -0.00006 106 3PY 0.00011 -0.00017 0.00011 -0.00006 0.00004 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00562 -0.00593 0.00024 -0.00042 0.00001 109 4YY 0.00571 -0.00601 -0.00057 0.00037 0.00000 110 4ZZ 0.00566 -0.00596 -0.00069 0.00050 0.00004 111 4XY 0.00001 -0.00002 0.00004 -0.00003 -0.00003 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00026 0.00031 -0.00013 0.00010 0.00001 115 2S 0.00067 -0.00077 0.00028 -0.00016 -0.00007 116 13 O 1S 0.72310 0.68012 0.00013 0.00006 -0.00001 117 2S 0.01861 0.01761 0.00093 0.00058 -0.00009 118 2PX -0.00031 -0.00030 0.00000 0.00002 0.00000 119 2PY -0.00068 -0.00065 0.00002 0.00001 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.01059 0.00930 -0.00542 -0.00291 0.00070 122 3PX -0.00101 -0.00075 0.00225 0.00165 -0.00006 123 3PY 0.00012 0.00016 0.00011 0.00006 0.00005 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX -0.00597 -0.00558 -0.00025 -0.00042 -0.00001 126 4YY -0.00607 -0.00565 0.00057 0.00036 0.00000 127 4ZZ -0.00602 -0.00560 0.00069 0.00049 -0.00004 128 4XY -0.00001 -0.00002 -0.00004 -0.00003 0.00003 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 H 1S 0.00028 0.00029 0.00014 0.00010 -0.00001 132 2S -0.00071 -0.00073 -0.00028 -0.00016 0.00007 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19097 -10.18652 -10.18652 -1.05226 -1.05128 1 1 C 1S -0.00408 0.00386 -0.00336 -0.05846 0.05654 2 2S -0.00060 0.00077 -0.00051 0.11073 -0.10506 3 2PX -0.00014 0.00013 -0.00013 -0.07760 0.08231 4 2PY -0.00020 -0.00021 0.00021 -0.00001 0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00347 -0.01011 0.00309 0.03078 -0.03719 7 3PX 0.00143 -0.00473 0.00126 0.03196 -0.05236 8 3PY 0.00255 0.00092 -0.00238 0.00900 -0.00828 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00017 0.00023 -0.00016 0.01357 -0.01288 11 4YY -0.00029 0.00037 -0.00025 -0.00756 0.00777 12 4ZZ -0.00010 0.00016 -0.00009 -0.00942 0.00952 13 4XY -0.00006 -0.00003 0.00007 -0.00006 0.00017 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 0.04321 -0.70046 0.70086 -0.01365 0.00895 17 2S 0.00170 -0.03540 0.03513 0.02555 -0.01799 18 2PX -0.00023 -0.00013 0.00010 -0.00815 0.01488 19 2PY -0.00006 -0.00023 0.00020 0.01339 -0.01007 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00344 0.01695 -0.01199 0.02237 0.03490 22 3PX 0.00083 0.00273 -0.00053 -0.01130 0.03587 23 3PY 0.00112 0.00469 -0.00228 -0.00402 0.01106 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00066 0.00645 -0.00646 0.00233 -0.00116 26 4YY -0.00049 0.00651 -0.00655 0.00113 -0.00127 27 4ZZ -0.00057 0.00666 -0.00677 -0.00156 0.00092 28 4XY 0.00000 0.00005 -0.00006 -0.00255 0.00299 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 0.69833 0.04421 -0.04370 -0.01422 -0.00986 32 2S 0.03495 0.00275 -0.00265 0.02823 0.01980 33 2PX -0.00001 -0.00026 0.00025 0.00858 0.01477 34 2PY 0.00014 0.00003 -0.00007 0.01388 0.01049 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01162 -0.01028 0.00481 0.00257 -0.04281 37 3PX 0.00026 0.00348 -0.00112 0.01555 0.03464 38 3PY -0.00226 -0.00363 0.00120 -0.01060 -0.01139 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00649 -0.00007 0.00011 0.00166 0.00098 41 4YY -0.00653 -0.00017 0.00032 0.00157 0.00158 42 4ZZ -0.00676 -0.00025 0.00027 -0.00139 -0.00106 43 4XY 0.00006 0.00006 -0.00002 0.00251 0.00290 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 -0.00405 -0.00386 -0.00336 -0.05845 -0.05655 47 2S -0.00059 -0.00077 -0.00051 0.11072 0.10506 48 2PX 0.00014 0.00013 0.00013 0.07759 0.08231 49 2PY 0.00019 -0.00021 -0.00021 0.00001 0.00023 50 2PZ 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 0.23293 107 3PZ 0.00000 0.44833 108 4XX 0.00000 0.00000 0.00117 109 4YY 0.00000 0.00000 -0.00019 0.00406 110 4ZZ 0.00000 0.00000 -0.00004 -0.00015 0.00059 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.09238 0.00000 -0.00120 0.01327 -0.00079 115 2S 0.04140 0.00000 -0.00115 0.00617 -0.00030 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00203 112 4XZ 0.00000 0.00073 113 4YZ 0.00000 0.00000 0.00149 114 12 H 1S 0.00100 0.00000 0.00000 0.19708 115 2S 0.00007 0.00000 0.00000 0.06050 0.05712 116 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 O 1S 2.07434 117 2S -0.04127 0.50175 118 2PX 0.00000 0.00000 0.56836 119 2PY 0.00000 0.00000 0.00000 0.64484 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.81544 121 3S -0.03924 0.44096 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.17172 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.19361 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.30231 125 4XX -0.00057 0.00068 0.00000 0.00000 0.00000 126 4YY -0.00058 0.00106 0.00000 0.00000 0.00000 127 4ZZ -0.00039 -0.00564 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S -0.00110 0.01839 0.01168 0.07844 0.00000 132 2S 0.00099 -0.01327 0.00343 0.02193 0.00000 121 122 123 124 125 121 3S 0.70495 122 3PX 0.00000 0.21396 123 3PY 0.00000 0.00000 0.23293 124 3PZ 0.00000 0.00000 0.00000 0.44833 125 4XX 0.00033 0.00000 0.00000 0.00000 0.00117 126 4YY -0.00497 0.00000 0.00000 0.00000 -0.00019 127 4ZZ -0.00684 0.00000 0.00000 0.00000 -0.00004 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.01115 0.00775 0.09238 0.00000 -0.00120 132 2S -0.05120 0.00365 0.04140 0.00000 -0.00115 126 127 128 129 130 126 4YY 0.00406 127 4ZZ -0.00015 0.00059 128 4XY 0.00000 0.00000 0.00203 129 4XZ 0.00000 0.00000 0.00000 0.00073 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 131 14 H 1S 0.01327 -0.00079 0.00100 0.00000 0.00000 132 2S 0.00617 -0.00030 0.00007 0.00000 0.00000 131 132 131 14 H 1S 0.19708 132 2S 0.06050 0.05712 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71440 3 2PX 0.62966 4 2PY 0.79677 5 2PZ 0.60428 6 3S 0.38596 7 3PX 0.03100 8 3PY 0.09322 9 3PZ 0.37743 10 4XX 0.01083 11 4YY 0.00216 12 4ZZ -0.02619 13 4XY 0.02008 14 4XZ 0.01563 15 4YZ 0.00654 16 2 C 1S 1.99185 17 2S 0.70657 18 2PX 0.75618 19 2PY 0.74704 20 2PZ 0.59144 21 3S 0.51714 22 3PX 0.19751 23 3PY 0.20372 24 3PZ 0.44305 25 4XX 0.00328 26 4YY 0.00846 27 4ZZ -0.02461 28 4XY 0.01351 29 4XZ 0.00573 30 4YZ 0.00309 31 3 C 1S 1.99185 32 2S 0.70382 33 2PX 0.75532 34 2PY 0.73661 35 2PZ 0.60216 36 3S 0.50423 37 3PX 0.24144 38 3PY 0.18707 39 3PZ 0.46579 40 4XX 0.00353 41 4YY 0.00862 42 4ZZ -0.02494 43 4XY 0.01391 44 4XZ 0.00565 45 4YZ 0.00317 46 4 C 1S 1.99200 47 2S 0.71440 48 2PX 0.62966 49 2PY 0.79677 50 2PZ 0.60428 51 3S 0.38596 52 3PX 0.03100 53 3PY 0.09322 54 3PZ 0.37743 55 4XX 0.01083 56 4YY 0.00216 57 4ZZ -0.02619 58 4XY 0.02008 59 4XZ 0.01563 60 4YZ 0.00654 61 5 C 1S 1.99185 62 2S 0.70657 63 2PX 0.75618 64 2PY 0.74704 65 2PZ 0.59144 66 3S 0.51714 67 3PX 0.19751 68 3PY 0.20372 69 3PZ 0.44305 70 4XX 0.00328 71 4YY 0.00846 72 4ZZ -0.02461 73 4XY 0.01351 74 4XZ 0.00573 75 4YZ 0.00309 76 6 C 1S 1.99185 77 2S 0.70382 78 2PX 0.75532 79 2PY 0.73661 80 2PZ 0.60216 81 3S 0.50423 82 3PX 0.24144 83 3PY 0.18707 84 3PZ 0.46579 85 4XX 0.00353 86 4YY 0.00862 87 4ZZ -0.02494 88 4XY 0.01391 89 4XZ 0.00565 90 4YZ 0.00317 91 7 H 1S 0.52974 92 2S 0.32914 93 8 H 1S 0.53275 94 2S 0.34719 95 9 H 1S 0.52974 96 2S 0.32914 97 10 H 1S 0.53275 98 2S 0.34719 99 11 O 1S 1.99226 100 2S 0.89812 101 2PX 0.85975 102 2PY 0.94405 103 2PZ 1.12649 104 3S 1.00875 105 3PX 0.49297 106 3PY 0.55954 107 3PZ 0.74367 108 4XX 0.00992 109 4YY 0.01588 110 4ZZ -0.01414 111 4XY 0.00726 112 4XZ 0.00425 113 4YZ 0.00163 114 12 H 1S 0.47633 115 2S 0.11851 116 13 O 1S 1.99226 117 2S 0.89812 118 2PX 0.85975 119 2PY 0.94405 120 2PZ 1.12649 121 3S 1.00875 122 3PX 0.49297 123 3PY 0.55954 124 3PZ 0.74367 125 4XX 0.00992 126 4YY 0.01588 127 4ZZ -0.01414 128 4XY 0.00726 129 4XZ 0.00425 130 4YZ 0.00163 131 14 H 1S 0.47633 132 2S 0.11851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.494930 0.552112 -0.020710 -0.038680 -0.008856 0.499031 2 C 0.552112 4.952804 0.491720 -0.008856 -0.031654 -0.067956 3 C -0.020710 0.491720 5.081431 0.499030 -0.067956 -0.038930 4 C -0.038680 -0.008856 0.499030 4.494929 0.552113 -0.020710 5 C -0.008856 -0.031654 -0.067956 0.552113 4.952804 0.491720 6 C 0.499031 -0.067956 -0.038930 -0.020710 0.491720 5.081430 7 H -0.034047 0.344358 -0.038617 0.003556 0.000134 0.006995 8 H 0.004284 -0.034895 0.345719 -0.046491 0.005452 0.000469 9 H 0.003556 0.000134 0.006995 -0.034047 0.344358 -0.038617 10 H -0.046491 0.005452 0.000469 0.004284 -0.034895 0.345720 11 O 0.280065 -0.050435 0.003173 0.000217 0.004425 -0.059383 12 H -0.031610 0.006157 -0.000173 -0.000037 0.000581 -0.004541 13 O 0.000217 0.004425 -0.059383 0.280065 -0.050435 0.003173 14 H -0.000037 0.000581 -0.004541 -0.031610 0.006157 -0.000173 7 8 9 10 11 12 1 C -0.034047 0.004284 0.003556 -0.046491 0.280065 -0.031610 2 C 0.344358 -0.034895 0.000134 0.005452 -0.050435 0.006157 3 C -0.038617 0.345719 0.006995 0.000469 0.003173 -0.000173 4 C 0.003556 -0.046491 -0.034047 0.004284 0.000217 -0.000037 5 C 0.000134 0.005452 0.344358 -0.034895 0.004425 0.000581 6 C 0.006995 0.000469 -0.038617 0.345720 -0.059383 -0.004541 7 H 0.584854 -0.006564 0.000014 -0.000192 -0.001231 -0.000329 8 H -0.006564 0.610753 -0.000192 0.000013 -0.000057 0.000006 9 H 0.000014 -0.000192 0.584854 -0.006564 -0.000044 -0.000013 10 H -0.000192 0.000013 -0.006564 0.610753 -0.005482 0.006926 11 O -0.001231 -0.000057 -0.000044 -0.005482 8.236492 0.242665 12 H -0.000329 0.000006 -0.000013 0.006926 0.242665 0.375209 13 O -0.000044 -0.005482 -0.001231 -0.000057 0.000000 0.000000 14 H -0.000013 0.006926 -0.000329 0.000006 0.000000 0.000000 13 14 1 C 0.000217 -0.000037 2 C 0.004425 0.000581 3 C -0.059383 -0.004541 4 C 0.280065 -0.031610 5 C -0.050435 0.006157 6 C 0.003173 -0.000173 7 H -0.000044 -0.000013 8 H -0.005482 0.006926 9 H -0.001231 -0.000329 10 H -0.000057 0.000006 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.236492 0.242665 14 H 0.242665 0.375209 Mulliken atomic charges: 1 1 C 0.346236 2 C -0.163946 3 C -0.198226 4 C 0.346237 5 C -0.163947 6 C -0.198226 7 H 0.141124 8 H 0.120057 9 H 0.141124 10 H 0.120057 11 O -0.650405 12 H 0.405159 13 O -0.650405 14 H 0.405160 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346236 2 C -0.022822 3 C -0.078169 4 C 0.346237 5 C -0.022823 6 C -0.078169 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.245245 12 H 0.000000 13 O -0.245245 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.455208 2 C -0.048998 3 C -0.044451 4 C 0.455208 5 C -0.048998 6 C -0.044452 7 H 0.041935 8 H 0.012269 9 H 0.041935 10 H 0.012270 11 O -0.695020 12 H 0.279057 13 O -0.695020 14 H 0.279057 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455208 2 C -0.007063 3 C -0.032182 4 C 0.455208 5 C -0.007063 6 C -0.032183 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.415963 12 H 0.000000 13 O -0.415963 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0013 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2558 YY= -39.1152 ZZ= -48.8463 XY= -10.0974 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1499 YY= 4.2906 ZZ= -5.4405 XY= -10.0974 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0005 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0146 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0006 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2533 YYYY= -276.8021 ZZZZ= -46.5539 XXXY= -113.6982 XXXZ= -0.0403 YYYX= -5.7712 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0006 XXYY= -151.8530 XXZZ= -147.5454 YYZZ= -63.8642 XXYZ= 0.0100 YYXZ= -0.0023 ZZXY= -1.0829 N-N= 3.438716232738D+02 E-N=-1.580620438483D+03 KE= 3.791932632156D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17280 29.02565 2 (A)--O -19.17280 29.02644 3 (A)--O -10.24195 15.88575 4 (A)--O -10.24193 15.88358 5 (A)--O -10.19098 15.87966 6 (A)--O -10.19097 15.87888 7 (A)--O -10.18652 15.88109 8 (A)--O -10.18652 15.88002 9 (A)--O -1.05226 2.52986 10 (A)--O -1.05128 2.55135 11 (A)--O -0.84406 1.59623 12 (A)--O -0.74935 1.59446 13 (A)--O -0.72809 1.87463 14 (A)--O -0.63444 1.54105 15 (A)--O -0.59848 1.72034 16 (A)--O -0.54926 1.83547 17 (A)--O -0.53997 1.32847 18 (A)--O -0.47218 1.62474 19 (A)--O -0.44151 1.39213 20 (A)--O -0.43260 1.84022 21 (A)--O -0.42369 1.22393 22 (A)--O -0.40927 1.34842 23 (A)--O -0.38150 1.80908 24 (A)--O -0.37977 1.83356 25 (A)--O -0.36479 2.22993 26 (A)--O -0.33664 1.69045 27 (A)--O -0.30194 1.82183 28 (A)--O -0.25199 1.12142 29 (A)--O -0.19891 1.74799 30 (A)--V -0.00229 1.35119 31 (A)--V 0.02977 1.72878 32 (A)--V 0.06385 1.26775 33 (A)--V 0.07787 1.22996 34 (A)--V 0.09717 1.22332 35 (A)--V 0.14429 1.07221 36 (A)--V 0.16859 1.14008 37 (A)--V 0.17527 1.85158 38 (A)--V 0.19474 1.20626 39 (A)--V 0.23932 2.29221 40 (A)--V 0.24349 2.35083 41 (A)--V 0.31415 1.81813 42 (A)--V 0.34153 1.81767 43 (A)--V 0.34713 1.96668 44 (A)--V 0.35943 1.96593 45 (A)--V 0.50747 2.19925 46 (A)--V 0.52092 1.99613 47 (A)--V 0.52634 1.94888 48 (A)--V 0.53931 1.87014 49 (A)--V 0.55388 2.06269 50 (A)--V 0.58381 2.13240 51 (A)--V 0.59644 2.05084 52 (A)--V 0.60429 2.49739 53 (A)--V 0.60669 2.13108 54 (A)--V 0.62468 2.05335 55 (A)--V 0.63132 2.56752 56 (A)--V 0.66090 2.20207 57 (A)--V 0.66570 2.50558 58 (A)--V 0.68359 2.21467 59 (A)--V 0.73856 2.65303 60 (A)--V 0.77198 2.25396 61 (A)--V 0.77300 2.75947 62 (A)--V 0.83514 2.80880 63 (A)--V 0.83521 2.75614 64 (A)--V 0.86357 2.72489 65 (A)--V 0.88649 2.95173 66 (A)--V 0.90796 2.63812 67 (A)--V 0.92145 2.75608 68 (A)--V 0.94383 2.40929 69 (A)--V 0.94587 3.45595 70 (A)--V 0.96584 2.47784 71 (A)--V 0.97648 3.38369 72 (A)--V 0.99289 2.53346 73 (A)--V 1.04156 2.65929 74 (A)--V 1.05909 2.85995 75 (A)--V 1.15964 2.36077 76 (A)--V 1.19272 2.58205 77 (A)--V 1.20110 2.34085 78 (A)--V 1.21634 2.89816 79 (A)--V 1.24022 2.38653 80 (A)--V 1.29988 2.99497 81 (A)--V 1.33054 2.52069 82 (A)--V 1.35062 2.46826 83 (A)--V 1.39361 2.54357 84 (A)--V 1.45240 2.62679 85 (A)--V 1.45592 2.59700 86 (A)--V 1.45747 2.62484 87 (A)--V 1.50906 2.68852 88 (A)--V 1.66700 2.83585 89 (A)--V 1.67215 3.03654 90 (A)--V 1.72484 2.79852 91 (A)--V 1.74987 2.83904 92 (A)--V 1.76898 3.18954 93 (A)--V 1.81289 3.17413 94 (A)--V 1.84989 3.07948 95 (A)--V 1.87484 3.18360 96 (A)--V 1.91166 3.30664 97 (A)--V 1.92890 3.11681 98 (A)--V 1.96064 3.36735 99 (A)--V 1.98754 3.43815 100 (A)--V 1.99557 3.52153 101 (A)--V 2.05655 3.24421 102 (A)--V 2.06836 3.74857 103 (A)--V 2.12081 3.51478 104 (A)--V 2.14571 3.34181 105 (A)--V 2.23663 3.80545 106 (A)--V 2.26172 3.69933 107 (A)--V 2.30780 3.56042 108 (A)--V 2.31550 3.58905 109 (A)--V 2.37542 3.81290 110 (A)--V 2.43661 3.87349 111 (A)--V 2.45552 3.68272 112 (A)--V 2.50723 4.20833 113 (A)--V 2.52408 3.77039 114 (A)--V 2.59549 4.04203 115 (A)--V 2.65083 4.42143 116 (A)--V 2.66095 3.94749 117 (A)--V 2.67719 4.56071 118 (A)--V 2.72916 4.54658 119 (A)--V 2.82498 4.56183 120 (A)--V 2.89765 4.61037 121 (A)--V 2.92713 4.74939 122 (A)--V 2.98087 4.75443 123 (A)--V 3.15001 5.02863 124 (A)--V 3.42422 5.26205 125 (A)--V 3.92595 10.77411 126 (A)--V 3.95333 10.57288 127 (A)--V 4.09524 10.20403 128 (A)--V 4.11448 10.19972 129 (A)--V 4.27131 10.66775 130 (A)--V 4.32855 10.17216 131 (A)--V 4.46181 10.28054 132 (A)--V 4.79483 10.69944 Total kinetic energy from orbitals= 3.791932632156D+02 Exact polarizability: 91.116 -3.118 76.567 -0.001 0.001 24.733 Approx polarizability: 150.514 -1.067 130.114 -0.001 0.002 36.901 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044250 -0.000002317 -0.000168264 2 6 -0.000173068 -0.000001566 -0.000065947 3 6 0.000148832 0.000000424 0.000040865 4 6 0.000043332 0.000000157 0.000169350 5 6 0.000173394 -0.000001110 0.000065136 6 6 -0.000148482 0.000002034 -0.000040466 7 1 0.000060217 -0.000000204 0.000007595 8 1 0.000030809 0.000000300 -0.000019263 9 1 -0.000060206 0.000000539 -0.000007576 10 1 -0.000030656 0.000000178 0.000019070 11 8 0.000136521 0.000006205 0.000091705 12 1 -0.000042800 -0.000004466 -0.000083347 13 8 -0.000136336 0.000000278 -0.000091829 14 1 0.000042694 -0.000000451 0.000082972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173394 RMS 0.000078461 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000044( 1) -0.000002( 15) -0.000168( 29) 2 C -0.000173( 2) -0.000002( 16) -0.000066( 30) 3 C 0.000149( 3) 0.000000( 17) 0.000041( 31) 4 C 0.000043( 4) 0.000000( 18) 0.000169( 32) 5 C 0.000173( 5) -0.000001( 19) 0.000065( 33) 6 C -0.000148( 6) 0.000002( 20) -0.000040( 34) 7 H 0.000060( 7) 0.000000( 21) 0.000008( 35) 8 H 0.000031( 8) 0.000000( 22) -0.000019( 36) 9 H -0.000060( 9) 0.000001( 23) -0.000008( 37) 10 H -0.000031( 10) 0.000000( 24) 0.000019( 38) 11 O 0.000137( 11) 0.000006( 25) 0.000092( 39) 12 H -0.000043( 12) -0.000004( 26) -0.000083( 40) 13 O -0.000136( 13) 0.000000( 27) -0.000092( 41) 14 H 0.000043( 14) 0.000000( 28) 0.000083( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000173394 RMS 0.000078461 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 343.8716232738 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) = -382.678301877 A.U. after 10 cycles Convg = 0.4717D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17738 -19.16827 -10.24316 -10.24071 -10.19189 Alpha occ. eigenvalues -- -10.19008 -10.18734 -10.18570 -1.05626 -1.04732 Alpha occ. eigenvalues -- -0.84408 -0.74937 -0.72812 -0.63449 -0.59854 Alpha occ. eigenvalues -- -0.54954 -0.53965 -0.47223 -0.44151 -0.43266 Alpha occ. eigenvalues -- -0.42371 -0.40964 -0.38125 -0.38012 -0.36448 Alpha occ. eigenvalues -- -0.33643 -0.30192 -0.25199 -0.19886 Alpha virt. eigenvalues -- -0.00228 0.02976 0.06091 0.08067 0.09710 Alpha virt. eigenvalues -- 0.14412 0.16868 0.17528 0.19493 0.23883 Alpha virt. eigenvalues -- 0.24384 0.31425 0.34151 0.34714 0.35946 Alpha virt. eigenvalues -- 0.50738 0.52088 0.52631 0.53934 0.55388 Alpha virt. eigenvalues -- 0.58383 0.59642 0.60418 0.60670 0.62467 Alpha virt. eigenvalues -- 0.63144 0.66094 0.66576 0.68356 0.73787 Alpha virt. eigenvalues -- 0.77202 0.77351 0.83444 0.83577 0.86370 Alpha virt. eigenvalues -- 0.88618 0.90812 0.92120 0.94420 0.94495 Alpha virt. eigenvalues -- 0.96586 0.97738 0.99287 1.04105 1.05974 Alpha virt. eigenvalues -- 1.15966 1.19237 1.20142 1.21618 1.24021 Alpha virt. eigenvalues -- 1.29985 1.33077 1.35046 1.39375 1.45239 Alpha virt. eigenvalues -- 1.45593 1.45747 1.50906 1.66648 1.67263 Alpha virt. eigenvalues -- 1.72394 1.75076 1.76895 1.81288 1.84961 Alpha virt. eigenvalues -- 1.87511 1.91164 1.92886 1.96066 1.98757 Alpha virt. eigenvalues -- 1.99558 2.05658 2.06836 2.12080 2.14571 Alpha virt. eigenvalues -- 2.23657 2.26179 2.30780 2.31550 2.37514 Alpha virt. eigenvalues -- 2.43684 2.45542 2.50720 2.52417 2.59549 Alpha virt. eigenvalues -- 2.65085 2.66096 2.67720 2.72916 2.82498 Alpha virt. eigenvalues -- 2.89762 2.92707 2.98098 3.15002 3.42422 Alpha virt. eigenvalues -- 3.92516 3.95408 4.09522 4.11447 4.27133 Alpha virt. eigenvalues -- 4.32855 4.46181 4.79483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.486000 0.551101 -0.020556 -0.038685 -0.008577 0.497933 2 C 0.551101 4.954422 0.491481 -0.009145 -0.031645 -0.068916 3 C -0.020556 0.491481 5.081579 0.500032 -0.067019 -0.038919 4 C -0.038685 -0.009145 0.500032 4.504429 0.552978 -0.020870 5 C -0.008577 -0.031645 -0.067019 0.552978 4.951396 0.491886 6 C 0.497933 -0.068916 -0.038919 -0.020870 0.491886 5.081434 7 H -0.032291 0.344790 -0.038886 0.003527 0.000147 0.006959 8 H 0.004272 -0.034523 0.344824 -0.048115 0.005442 0.000470 9 H 0.003585 0.000121 0.007031 -0.035855 0.343879 -0.038330 10 H -0.044905 0.005460 0.000468 0.004297 -0.035252 0.346557 11 O 0.283978 -0.050932 0.003194 0.000223 0.004412 -0.059117 12 H -0.030693 0.006169 -0.000176 -0.000035 0.000584 -0.004654 13 O 0.000210 0.004437 -0.059642 0.276056 -0.049931 0.003151 14 H -0.000038 0.000578 -0.004422 -0.032545 0.006143 -0.000170 7 8 9 10 11 12 1 C -0.032291 0.004272 0.003585 -0.044905 0.283978 -0.030693 2 C 0.344790 -0.034523 0.000121 0.005460 -0.050932 0.006169 3 C -0.038886 0.344824 0.007031 0.000468 0.003194 -0.000176 4 C 0.003527 -0.048115 -0.035855 0.004297 0.000223 -0.000035 5 C 0.000147 0.005442 0.343879 -0.035252 0.004412 0.000584 6 C 0.006959 0.000470 -0.038330 0.346557 -0.059117 -0.004654 7 H 0.577492 -0.006551 0.000014 -0.000188 -0.001243 -0.000313 8 H -0.006551 0.618185 -0.000195 0.000013 -0.000057 0.000005 9 H 0.000014 -0.000195 0.592346 -0.006579 -0.000044 -0.000013 10 H -0.000188 0.000013 -0.006579 0.603433 -0.005363 0.006682 11 O -0.001243 -0.000057 -0.000044 -0.005363 8.226451 0.243309 12 H -0.000313 0.000005 -0.000013 0.006682 0.243309 0.369697 13 O -0.000043 -0.005604 -0.001221 -0.000056 0.000000 0.000000 14 H -0.000013 0.007182 -0.000346 0.000006 0.000000 0.000000 13 14 1 C 0.000210 -0.000038 2 C 0.004437 0.000578 3 C -0.059642 -0.004422 4 C 0.276056 -0.032545 5 C -0.049931 0.006143 6 C 0.003151 -0.000170 7 H -0.000043 -0.000013 8 H -0.005604 0.007182 9 H -0.001221 -0.000346 10 H -0.000056 0.000006 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.246575 0.241953 14 H 0.241953 0.380827 Mulliken atomic charges: 1 1 C 0.348665 2 C -0.163396 3 C -0.198990 4 C 0.343707 5 C -0.164442 6 C -0.197414 7 H 0.146598 8 H 0.114653 9 H 0.135607 10 H 0.125427 11 O -0.644812 12 H 0.409437 13 O -0.655885 14 H 0.400844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.348665 2 C -0.016797 3 C -0.084337 4 C 0.343707 5 C -0.028835 6 C -0.071987 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.235375 12 H 0.000000 13 O -0.255041 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.463981 2 C -0.052606 3 C -0.040692 4 C 0.446260 5 C -0.045315 6 C -0.048193 7 H 0.046224 8 H 0.007816 9 H 0.037626 10 H 0.016697 11 O -0.691753 12 H 0.285349 13 O -0.698117 14 H 0.272723 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.463981 2 C -0.006382 3 C -0.032876 4 C 0.446260 5 C -0.007689 6 C -0.031496 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.406404 12 H 0.000000 13 O -0.425394 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4377 Y= 0.0150 Z= 0.0013 Tot= 0.4379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2550 YY= -39.1164 ZZ= -48.8466 XY= -10.0967 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1510 YY= 4.2896 ZZ= -5.4406 XY= -10.0967 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5420 YYY= 0.0282 ZZZ= 0.0005 XYY= -0.7118 XXY= 0.2066 XXZ= 0.0147 XZZ= -0.2191 YZZ= 0.0041 YYZ= 0.0006 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2523 YYYY= -276.8122 ZZZZ= -46.5546 XXXY= -113.6896 XXXZ= -0.0406 YYYX= -5.7697 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0007 XXYY= -151.8591 XXZZ= -147.5458 YYZZ= -63.8653 XXYZ= 0.0101 YYXZ= -0.0023 ZZXY= -1.0825 N-N= 3.438716232738D+02 E-N=-1.580620320793D+03 KE= 3.791932668125D+02 Exact polarizability: 91.129 -3.118 76.567 -0.001 0.001 24.734 Approx polarizability: 150.550 -1.068 130.115 -0.001 0.002 36.902 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002765857 0.000122174 -0.000002533 2 6 0.000071487 -0.000498654 -0.000001683 3 6 0.000322986 0.000509218 0.000000429 4 6 -0.002489735 -0.000133270 0.000000194 5 6 0.000419928 -0.000425886 -0.000001055 6 6 0.000043682 0.000447269 0.000002086 7 1 -0.000004800 0.000145564 -0.000000210 8 1 0.000080403 -0.000145987 0.000000307 9 1 -0.000108398 0.000107386 0.000000516 10 1 0.000035476 -0.000201453 0.000000174 11 8 0.003071349 0.000066350 0.000006673 12 1 -0.000803519 0.000007754 -0.000004714 13 8 0.002757396 0.000116132 0.000000230 14 1 -0.000630396 -0.000116599 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071349 RMS 0.000890207 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 343.8716232738 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) = -382.678301872 A.U. after 10 cycles Convg = 0.4717D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17738 -19.16827 -10.24316 -10.24071 -10.19189 Alpha occ. eigenvalues -- -10.19008 -10.18734 -10.18570 -1.05626 -1.04732 Alpha occ. eigenvalues -- -0.84408 -0.74937 -0.72812 -0.63449 -0.59854 Alpha occ. eigenvalues -- -0.54954 -0.53965 -0.47223 -0.44151 -0.43266 Alpha occ. eigenvalues -- -0.42371 -0.40964 -0.38125 -0.38012 -0.36448 Alpha occ. eigenvalues -- -0.33643 -0.30192 -0.25199 -0.19886 Alpha virt. eigenvalues -- -0.00228 0.02976 0.06091 0.08067 0.09710 Alpha virt. eigenvalues -- 0.14412 0.16868 0.17528 0.19493 0.23883 Alpha virt. eigenvalues -- 0.24384 0.31425 0.34151 0.34714 0.35946 Alpha virt. eigenvalues -- 0.50738 0.52088 0.52631 0.53934 0.55388 Alpha virt. eigenvalues -- 0.58383 0.59642 0.60418 0.60670 0.62467 Alpha virt. eigenvalues -- 0.63144 0.66094 0.66576 0.68356 0.73787 Alpha virt. eigenvalues -- 0.77202 0.77351 0.83444 0.83577 0.86370 Alpha virt. eigenvalues -- 0.88618 0.90812 0.92120 0.94420 0.94495 Alpha virt. eigenvalues -- 0.96586 0.97738 0.99287 1.04105 1.05974 Alpha virt. eigenvalues -- 1.15966 1.19237 1.20142 1.21618 1.24021 Alpha virt. eigenvalues -- 1.29985 1.33077 1.35046 1.39375 1.45239 Alpha virt. eigenvalues -- 1.45593 1.45747 1.50906 1.66648 1.67263 Alpha virt. eigenvalues -- 1.72394 1.75076 1.76895 1.81288 1.84961 Alpha virt. eigenvalues -- 1.87511 1.91164 1.92886 1.96066 1.98757 Alpha virt. eigenvalues -- 1.99558 2.05658 2.06836 2.12080 2.14571 Alpha virt. eigenvalues -- 2.23657 2.26179 2.30780 2.31550 2.37514 Alpha virt. eigenvalues -- 2.43684 2.45542 2.50720 2.52417 2.59549 Alpha virt. eigenvalues -- 2.65085 2.66096 2.67720 2.72916 2.82498 Alpha virt. eigenvalues -- 2.89762 2.92707 2.98098 3.15002 3.42422 Alpha virt. eigenvalues -- 3.92516 3.95408 4.09522 4.11447 4.27133 Alpha virt. eigenvalues -- 4.32855 4.46181 4.79483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.504429 0.552977 -0.020869 -0.038685 -0.009145 0.500033 2 C 0.552977 4.951396 0.491887 -0.008578 -0.031645 -0.067019 3 C -0.020869 0.491887 5.081435 0.497932 -0.068916 -0.038919 4 C -0.038685 -0.008578 0.497932 4.486000 0.551102 -0.020556 5 C -0.009145 -0.031645 -0.068916 0.551102 4.954421 0.491481 6 C 0.500033 -0.067019 -0.038919 -0.020556 0.491481 5.081578 7 H -0.035855 0.343879 -0.038330 0.003585 0.000121 0.007031 8 H 0.004297 -0.035252 0.346557 -0.044905 0.005460 0.000468 9 H 0.003527 0.000147 0.006959 -0.032291 0.344790 -0.038886 10 H -0.048115 0.005442 0.000470 0.004272 -0.034523 0.344824 11 O 0.276056 -0.049931 0.003151 0.000210 0.004437 -0.059642 12 H -0.032545 0.006143 -0.000170 -0.000038 0.000578 -0.004422 13 O 0.000223 0.004412 -0.059117 0.283978 -0.050932 0.003194 14 H -0.000035 0.000584 -0.004654 -0.030693 0.006169 -0.000176 7 8 9 10 11 12 1 C -0.035855 0.004297 0.003527 -0.048115 0.276056 -0.032545 2 C 0.343879 -0.035252 0.000147 0.005442 -0.049931 0.006143 3 C -0.038330 0.346557 0.006959 0.000470 0.003151 -0.000170 4 C 0.003585 -0.044905 -0.032291 0.004272 0.000210 -0.000038 5 C 0.000121 0.005460 0.344790 -0.034523 0.004437 0.000578 6 C 0.007031 0.000468 -0.038886 0.344824 -0.059642 -0.004422 7 H 0.592345 -0.006579 0.000014 -0.000195 -0.001221 -0.000346 8 H -0.006579 0.603433 -0.000188 0.000013 -0.000056 0.000006 9 H 0.000014 -0.000188 0.577492 -0.006551 -0.000043 -0.000013 10 H -0.000195 0.000013 -0.006551 0.618185 -0.005604 0.007182 11 O -0.001221 -0.000056 -0.000043 -0.005604 8.246575 0.241953 12 H -0.000346 0.000006 -0.000013 0.007182 0.241953 0.380828 13 O -0.000044 -0.005363 -0.001243 -0.000057 0.000000 0.000000 14 H -0.000013 0.006682 -0.000313 0.000005 0.000000 0.000000 13 14 1 C 0.000223 -0.000035 2 C 0.004412 0.000584 3 C -0.059117 -0.004654 4 C 0.283978 -0.030693 5 C -0.050932 0.006169 6 C 0.003194 -0.000176 7 H -0.000044 -0.000013 8 H -0.005363 0.006682 9 H -0.001243 -0.000313 10 H -0.000057 0.000005 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.226451 0.243309 14 H 0.243309 0.369697 Mulliken atomic charges: 1 1 C 0.343707 2 C -0.164442 3 C -0.197415 4 C 0.348666 5 C -0.163396 6 C -0.198989 7 H 0.135607 8 H 0.125427 9 H 0.146598 10 H 0.114653 11 O -0.655884 12 H 0.400844 13 O -0.644812 14 H 0.409437 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343707 2 C -0.028835 3 C -0.071988 4 C 0.348666 5 C -0.016798 6 C -0.084336 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.255040 12 H 0.000000 13 O -0.235375 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.446260 2 C -0.045315 3 C -0.048192 4 C 0.463981 5 C -0.052606 6 C -0.040693 7 H 0.037626 8 H 0.016696 9 H 0.046224 10 H 0.007817 11 O -0.698117 12 H 0.272723 13 O -0.691753 14 H 0.285349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446260 2 C -0.007689 3 C -0.031496 4 C 0.463981 5 C -0.006382 6 C -0.032876 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.425394 12 H 0.000000 13 O -0.406404 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= -0.0150 Z= 0.0012 Tot= 0.4379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2550 YY= -39.1164 ZZ= -48.8466 XY= -10.0967 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1510 YY= 4.2896 ZZ= -5.4406 XY= -10.0967 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5419 YYY= -0.0282 ZZZ= 0.0005 XYY= 0.7118 XXY= -0.2067 XXZ= 0.0146 XZZ= 0.2191 YZZ= -0.0041 YYZ= 0.0006 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2523 YYYY= -276.8122 ZZZZ= -46.5546 XXXY= -113.6896 XXXZ= -0.0400 YYYX= -5.7697 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0006 XXYY= -151.8591 XXZZ= -147.5458 YYZZ= -63.8653 XXYZ= 0.0099 YYXZ= -0.0022 ZZXY= -1.0825 N-N= 3.438716232738D+02 E-N=-1.580620320783D+03 KE= 3.791932668176D+02 Exact polarizability: 91.129 -3.118 76.567 -0.001 0.001 24.734 Approx polarizability: 150.550 -1.068 130.115 -0.001 0.002 36.902 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002489466 0.000131876 -0.000002158 2 6 -0.000420040 0.000426751 -0.000001496 3 6 -0.000043181 -0.000447443 0.000000450 4 6 0.002765591 -0.000123578 0.000000182 5 6 -0.000071598 0.000499521 -0.000001121 6 6 -0.000322488 -0.000509394 0.000001950 7 1 0.000108418 -0.000107397 -0.000000186 8 1 -0.000035438 0.000201697 0.000000290 9 1 0.000004819 -0.000145575 0.000000553 10 1 -0.000080364 0.000146230 0.000000185 11 8 -0.002757295 -0.000115938 0.000005768 12 1 0.000630119 0.000116875 -0.000004239 13 8 -0.003071252 -0.000066145 0.000000277 14 1 0.000803243 -0.000007480 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071252 RMS 0.000890168 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 343.8716232738 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) = -382.678275892 A.U. after 9 cycles Convg = 0.9732D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17303 -19.17259 -10.24198 -10.24193 -10.19229 Alpha occ. eigenvalues -- -10.18969 -10.18778 -10.18528 -1.05234 -1.05123 Alpha occ. eigenvalues -- -0.84409 -0.74936 -0.72811 -0.63445 -0.59850 Alpha occ. eigenvalues -- -0.54927 -0.54000 -0.47220 -0.44158 -0.43273 Alpha occ. eigenvalues -- -0.42354 -0.40928 -0.38151 -0.37975 -0.36480 Alpha occ. eigenvalues -- -0.33662 -0.30198 -0.25197 -0.19893 Alpha virt. eigenvalues -- -0.00230 0.02976 0.06333 0.07835 0.09673 Alpha virt. eigenvalues -- 0.14468 0.16761 0.17527 0.19562 0.23918 Alpha virt. eigenvalues -- 0.24367 0.31413 0.34153 0.34710 0.35948 Alpha virt. eigenvalues -- 0.50745 0.52087 0.52630 0.53930 0.55388 Alpha virt. eigenvalues -- 0.58373 0.59644 0.60429 0.60664 0.62477 Alpha virt. eigenvalues -- 0.63132 0.66092 0.66569 0.68361 0.73855 Alpha virt. eigenvalues -- 0.77200 0.77298 0.83228 0.83803 0.86332 Alpha virt. eigenvalues -- 0.88641 0.90821 0.92153 0.94379 0.94586 Alpha virt. eigenvalues -- 0.96589 0.97647 0.99289 1.04156 1.05909 Alpha virt. eigenvalues -- 1.15957 1.19274 1.20112 1.21637 1.24020 Alpha virt. eigenvalues -- 1.29988 1.33054 1.35060 1.39359 1.45238 Alpha virt. eigenvalues -- 1.45592 1.45744 1.50907 1.66698 1.67215 Alpha virt. eigenvalues -- 1.72483 1.74987 1.76896 1.81288 1.84987 Alpha virt. eigenvalues -- 1.87483 1.91166 1.92889 1.96065 1.98752 Alpha virt. eigenvalues -- 1.99557 2.05654 2.06836 2.12079 2.14571 Alpha virt. eigenvalues -- 2.23661 2.26171 2.30779 2.31549 2.37541 Alpha virt. eigenvalues -- 2.43660 2.45551 2.50722 2.52407 2.59547 Alpha virt. eigenvalues -- 2.65083 2.66095 2.67718 2.72915 2.82497 Alpha virt. eigenvalues -- 2.89764 2.92712 2.98086 3.15000 3.42421 Alpha virt. eigenvalues -- 3.92594 3.95332 4.09513 4.11456 4.27128 Alpha virt. eigenvalues -- 4.32856 4.46180 4.79482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.496416 0.550561 -0.020724 -0.038681 -0.008808 0.499738 2 C 0.550561 4.950278 0.492302 -0.008889 -0.031667 -0.068223 3 C -0.020724 0.492302 5.077525 0.498227 -0.067671 -0.038942 4 C -0.038681 -0.008889 0.498227 4.493571 0.553545 -0.020683 5 C -0.008808 -0.031667 -0.067671 0.553545 4.955641 0.491096 6 C 0.499738 -0.068223 -0.038942 -0.020683 0.491096 5.085628 7 H -0.033806 0.345904 -0.036971 0.003449 0.000175 0.006818 8 H 0.004179 -0.033409 0.347573 -0.046070 0.005318 0.000500 9 H 0.003667 0.000092 0.007178 -0.034279 0.342613 -0.040318 10 H -0.046904 0.005590 0.000436 0.004394 -0.036434 0.343665 11 O 0.280276 -0.050182 0.003149 0.000220 0.004415 -0.059634 12 H -0.031772 0.006236 -0.000180 -0.000036 0.000580 -0.004838 13 O 0.000214 0.004434 -0.059131 0.279857 -0.050690 0.003197 14 H -0.000037 0.000582 -0.004251 -0.031447 0.006079 -0.000166 7 8 9 10 11 12 1 C -0.033806 0.004179 0.003667 -0.046904 0.280276 -0.031772 2 C 0.345904 -0.033409 0.000092 0.005590 -0.050182 0.006236 3 C -0.036971 0.347573 0.007178 0.000436 0.003149 -0.000180 4 C 0.003449 -0.046070 -0.034279 0.004394 0.000220 -0.000036 5 C 0.000175 0.005318 0.342613 -0.036434 0.004415 0.000580 6 C 0.006818 0.000500 -0.040318 0.343665 -0.059634 -0.004838 7 H 0.571489 -0.006302 0.000014 -0.000192 -0.001244 -0.000321 8 H -0.006302 0.597120 -0.000191 0.000013 -0.000056 0.000006 9 H 0.000014 -0.000191 0.598591 -0.006836 -0.000045 -0.000014 10 H -0.000192 0.000013 -0.006836 0.624756 -0.005553 0.007109 11 O -0.001244 -0.000056 -0.000045 -0.005553 8.234053 0.241653 12 H -0.000321 0.000006 -0.000014 0.007109 0.241653 0.379734 13 O -0.000043 -0.005413 -0.001219 -0.000058 0.000000 0.000000 14 H -0.000012 0.006748 -0.000338 0.000006 0.000000 0.000000 13 14 1 C 0.000214 -0.000037 2 C 0.004434 0.000582 3 C -0.059131 -0.004251 4 C 0.279857 -0.031447 5 C -0.050690 0.006079 6 C 0.003197 -0.000166 7 H -0.000043 -0.000012 8 H -0.005413 0.006748 9 H -0.001219 -0.000338 10 H -0.000058 0.000006 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.238941 0.243637 14 H 0.243637 0.370737 Mulliken atomic charges: 1 1 C 0.345682 2 C -0.163611 3 C -0.198517 4 C 0.346824 5 C -0.164191 6 C -0.197838 7 H 0.151043 8 H 0.129986 9 H 0.131083 10 H 0.110011 11 O -0.647052 12 H 0.401843 13 O -0.653726 14 H 0.408464 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.345682 2 C -0.012568 3 C -0.068531 4 C 0.346824 5 C -0.033108 6 C -0.087828 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.245209 12 H 0.000000 13 O -0.245262 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.454797 2 C -0.046648 3 C -0.043089 4 C 0.455803 5 C -0.051392 6 C -0.045892 7 H 0.049634 8 H 0.019815 9 H 0.034180 10 H 0.004673 11 O -0.690514 12 H 0.274305 13 O -0.699475 14 H 0.283802 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.454797 2 C 0.002986 3 C -0.023274 4 C 0.455803 5 C -0.017211 6 C -0.041219 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.416209 12 H 0.000000 13 O -0.415673 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0150 Y= -0.3678 Z= 0.0013 Tot= 0.3681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2560 YY= -39.1182 ZZ= -48.8465 XY= -10.0971 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1509 YY= 4.2887 ZZ= -5.4396 XY= -10.0971 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2762 YYY= -1.9320 ZZZ= 0.0005 XYY= 0.0636 XXY= -0.9475 XXZ= 0.0146 XZZ= 0.0061 YZZ= -0.2034 YYZ= 0.0006 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2535 YYYY= -276.8342 ZZZZ= -46.5543 XXXY= -113.6943 XXXZ= -0.0400 YYYX= -5.7705 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0006 XXYY= -151.8629 XXZZ= -147.5459 YYZZ= -63.8663 XXYZ= 0.0099 YYXZ= -0.0022 ZZXY= -1.0828 N-N= 3.438716232738D+02 E-N=-1.580620047400D+03 KE= 3.791932590356D+02 Exact polarizability: 91.119 -3.117 76.570 -0.001 0.001 24.733 Approx polarizability: 150.515 -1.067 130.122 -0.001 0.002 36.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095958 0.000413884 -0.000002260 2 6 0.000156560 -0.000259334 -0.000001623 3 6 -0.000176696 -0.000209533 0.000000452 4 6 0.000157116 0.000160461 0.000000152 5 6 0.000527902 -0.000200194 -0.000001054 6 6 -0.000481224 -0.000283126 0.000002020 7 1 0.000170230 0.000064386 -0.000000211 8 1 -0.000175027 0.000117388 0.000000306 9 1 0.000068443 0.000046457 0.000000542 10 1 -0.000220309 0.000080561 0.000000175 11 8 0.000129358 0.000230491 0.000005910 12 1 -0.000006901 -0.000157017 -0.000004243 13 8 -0.000206909 0.000269981 0.000000288 14 1 0.000153415 -0.000274405 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527902 RMS 0.000187521 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 343.8716232738 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) = -382.678275889 A.U. after 9 cycles Convg = 0.9732D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17303 -19.17259 -10.24198 -10.24193 -10.19229 Alpha occ. eigenvalues -- -10.18969 -10.18778 -10.18528 -1.05234 -1.05123 Alpha occ. eigenvalues -- -0.84409 -0.74936 -0.72811 -0.63445 -0.59850 Alpha occ. eigenvalues -- -0.54927 -0.54000 -0.47220 -0.44158 -0.43273 Alpha occ. eigenvalues -- -0.42354 -0.40928 -0.38151 -0.37975 -0.36480 Alpha occ. eigenvalues -- -0.33662 -0.30198 -0.25197 -0.19893 Alpha virt. eigenvalues -- -0.00230 0.02976 0.06333 0.07835 0.09673 Alpha virt. eigenvalues -- 0.14468 0.16761 0.17527 0.19562 0.23918 Alpha virt. eigenvalues -- 0.24367 0.31413 0.34153 0.34710 0.35948 Alpha virt. eigenvalues -- 0.50745 0.52087 0.52630 0.53930 0.55388 Alpha virt. eigenvalues -- 0.58373 0.59644 0.60429 0.60664 0.62477 Alpha virt. eigenvalues -- 0.63132 0.66092 0.66569 0.68361 0.73855 Alpha virt. eigenvalues -- 0.77200 0.77298 0.83228 0.83803 0.86332 Alpha virt. eigenvalues -- 0.88641 0.90821 0.92153 0.94379 0.94586 Alpha virt. eigenvalues -- 0.96589 0.97647 0.99289 1.04156 1.05909 Alpha virt. eigenvalues -- 1.15957 1.19274 1.20112 1.21637 1.24020 Alpha virt. eigenvalues -- 1.29988 1.33054 1.35060 1.39359 1.45238 Alpha virt. eigenvalues -- 1.45592 1.45744 1.50907 1.66698 1.67215 Alpha virt. eigenvalues -- 1.72483 1.74987 1.76896 1.81288 1.84987 Alpha virt. eigenvalues -- 1.87483 1.91166 1.92889 1.96065 1.98752 Alpha virt. eigenvalues -- 1.99557 2.05654 2.06836 2.12079 2.14571 Alpha virt. eigenvalues -- 2.23661 2.26171 2.30779 2.31549 2.37541 Alpha virt. eigenvalues -- 2.43660 2.45551 2.50722 2.52407 2.59547 Alpha virt. eigenvalues -- 2.65083 2.66095 2.67718 2.72915 2.82497 Alpha virt. eigenvalues -- 2.89764 2.92712 2.98086 3.15000 3.42421 Alpha virt. eigenvalues -- 3.92594 3.95332 4.09513 4.11456 4.27128 Alpha virt. eigenvalues -- 4.32856 4.46180 4.79482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.493571 0.553544 -0.020683 -0.038681 -0.008888 0.498227 2 C 0.553544 4.955641 0.491096 -0.008808 -0.031667 -0.067672 3 C -0.020683 0.491096 5.085629 0.499737 -0.068222 -0.038942 4 C -0.038681 -0.008808 0.499737 4.496416 0.550562 -0.020724 5 C -0.008888 -0.031667 -0.068222 0.550562 4.950277 0.492302 6 C 0.498227 -0.067672 -0.038942 -0.020724 0.492302 5.077524 7 H -0.034279 0.342613 -0.040318 0.003667 0.000092 0.007178 8 H 0.004394 -0.036434 0.343664 -0.046904 0.005590 0.000436 9 H 0.003449 0.000175 0.006818 -0.033806 0.345904 -0.036971 10 H -0.046070 0.005318 0.000500 0.004179 -0.033409 0.347573 11 O 0.279857 -0.050690 0.003197 0.000214 0.004434 -0.059131 12 H -0.031447 0.006079 -0.000166 -0.000037 0.000582 -0.004251 13 O 0.000220 0.004415 -0.059634 0.280276 -0.050182 0.003149 14 H -0.000036 0.000580 -0.004838 -0.031772 0.006236 -0.000180 7 8 9 10 11 12 1 C -0.034279 0.004394 0.003449 -0.046070 0.279857 -0.031447 2 C 0.342613 -0.036434 0.000175 0.005318 -0.050690 0.006079 3 C -0.040318 0.343664 0.006818 0.000500 0.003197 -0.000166 4 C 0.003667 -0.046904 -0.033806 0.004179 0.000214 -0.000037 5 C 0.000092 0.005590 0.345904 -0.033409 0.004434 0.000582 6 C 0.007178 0.000436 -0.036971 0.347573 -0.059131 -0.004251 7 H 0.598591 -0.006836 0.000014 -0.000191 -0.001219 -0.000338 8 H -0.006836 0.624756 -0.000192 0.000013 -0.000058 0.000006 9 H 0.000014 -0.000192 0.571489 -0.006302 -0.000043 -0.000012 10 H -0.000191 0.000013 -0.006302 0.597120 -0.005413 0.006748 11 O -0.001219 -0.000058 -0.000043 -0.005413 8.238941 0.243636 12 H -0.000338 0.000006 -0.000012 0.006748 0.243636 0.370737 13 O -0.000045 -0.005553 -0.001244 -0.000056 0.000000 0.000000 14 H -0.000014 0.007109 -0.000321 0.000006 0.000000 0.000000 13 14 1 C 0.000220 -0.000036 2 C 0.004415 0.000580 3 C -0.059634 -0.004838 4 C 0.280276 -0.031772 5 C -0.050182 0.006236 6 C 0.003149 -0.000180 7 H -0.000045 -0.000014 8 H -0.005553 0.007109 9 H -0.001244 -0.000321 10 H -0.000056 0.000006 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.234053 0.241653 14 H 0.241653 0.379734 Mulliken atomic charges: 1 1 C 0.346823 2 C -0.164191 3 C -0.197839 4 C 0.345682 5 C -0.163612 6 C -0.198517 7 H 0.131084 8 H 0.110010 9 H 0.151043 10 H 0.129986 11 O -0.653725 12 H 0.408464 13 O -0.647052 14 H 0.401843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346823 2 C -0.033107 3 C -0.087828 4 C 0.345682 5 C -0.012569 6 C -0.068531 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.245262 12 H 0.000000 13 O -0.245209 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.455803 2 C -0.051392 3 C -0.045891 4 C 0.454797 5 C -0.046648 6 C -0.043090 7 H 0.034181 8 H 0.004672 9 H 0.049634 10 H 0.019815 11 O -0.699475 12 H 0.283802 13 O -0.690514 14 H 0.274305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455803 2 C -0.017211 3 C -0.041218 4 C 0.454797 5 C 0.002986 6 C -0.023274 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.415673 12 H 0.000000 13 O -0.416209 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0150 Y= 0.3678 Z= 0.0013 Tot= 0.3681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2560 YY= -39.1182 ZZ= -48.8465 XY= -10.0971 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1509 YY= 4.2887 ZZ= -5.4396 XY= -10.0971 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2763 YYY= 1.9320 ZZZ= 0.0005 XYY= -0.0636 XXY= 0.9474 XXZ= 0.0147 XZZ= -0.0061 YZZ= 0.2034 YYZ= 0.0006 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2535 YYYY= -276.8342 ZZZZ= -46.5543 XXXY= -113.6943 XXXZ= -0.0406 YYYX= -5.7705 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0006 XXYY= -151.8629 XXZZ= -147.5459 YYZZ= -63.8663 XXYZ= 0.0101 YYXZ= -0.0023 ZZXY= -1.0828 N-N= 3.438716232738D+02 E-N=-1.580620047426D+03 KE= 3.791932590473D+02 Exact polarizability: 91.119 -3.117 76.570 -0.001 0.001 24.733 Approx polarizability: 150.515 -1.067 130.122 -0.001 0.002 36.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157379 -0.000161859 -0.000002439 2 6 -0.000528014 0.000201061 -0.000001554 3 6 0.000481724 0.000282955 0.000000427 4 6 0.000095686 -0.000415284 0.000000224 5 6 -0.000156671 0.000260200 -0.000001120 6 6 0.000177194 0.000209355 0.000002016 7 1 -0.000068423 -0.000046467 -0.000000186 8 1 0.000220347 -0.000080319 0.000000291 9 1 -0.000170211 -0.000064398 0.000000527 10 1 0.000175064 -0.000117143 0.000000184 11 8 0.000207002 -0.000269781 0.000006544 12 1 -0.000153690 0.000274679 -0.000004718 13 8 -0.000129253 -0.000230292 0.000000219 14 1 0.000006624 0.000157292 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528014 RMS 0.000187721 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 343.8716232539 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) = -382.678182409 A.U. after 7 cycles Convg = 0.7001D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 5.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17280 -19.17280 -10.24195 -10.24194 -10.19098 Alpha occ. eigenvalues -- -10.19098 -10.18653 -10.18652 -1.05227 -1.05129 Alpha occ. eigenvalues -- -0.84406 -0.74936 -0.72810 -0.63444 -0.59848 Alpha occ. eigenvalues -- -0.54926 -0.53997 -0.47218 -0.44152 -0.43260 Alpha occ. eigenvalues -- -0.42369 -0.40927 -0.38150 -0.37977 -0.36479 Alpha occ. eigenvalues -- -0.33665 -0.30195 -0.25199 -0.19892 Alpha virt. eigenvalues -- -0.00229 0.02977 0.06385 0.07787 0.09716 Alpha virt. eigenvalues -- 0.14429 0.16859 0.17526 0.19473 0.23932 Alpha virt. eigenvalues -- 0.24349 0.31415 0.34153 0.34713 0.35942 Alpha virt. eigenvalues -- 0.50745 0.52080 0.52633 0.53940 0.55390 Alpha virt. eigenvalues -- 0.58381 0.59637 0.60428 0.60667 0.62476 Alpha virt. eigenvalues -- 0.63134 0.66073 0.66587 0.68359 0.73854 Alpha virt. eigenvalues -- 0.77199 0.77300 0.83514 0.83520 0.86357 Alpha virt. eigenvalues -- 0.88649 0.90795 0.92145 0.94381 0.94588 Alpha virt. eigenvalues -- 0.96585 0.97649 0.99290 1.04156 1.05909 Alpha virt. eigenvalues -- 1.15965 1.19272 1.20110 1.21634 1.24022 Alpha virt. eigenvalues -- 1.29988 1.33054 1.35062 1.39361 1.45238 Alpha virt. eigenvalues -- 1.45593 1.45748 1.50906 1.66700 1.67215 Alpha virt. eigenvalues -- 1.72484 1.74987 1.76898 1.81289 1.84988 Alpha virt. eigenvalues -- 1.87484 1.91166 1.92890 1.96064 1.98754 Alpha virt. eigenvalues -- 1.99557 2.05655 2.06836 2.12080 2.14571 Alpha virt. eigenvalues -- 2.23662 2.26172 2.30780 2.31550 2.37542 Alpha virt. eigenvalues -- 2.43661 2.45552 2.50723 2.52408 2.59549 Alpha virt. eigenvalues -- 2.65083 2.66095 2.67719 2.72916 2.82498 Alpha virt. eigenvalues -- 2.89765 2.92713 2.98087 3.15000 3.42421 Alpha virt. eigenvalues -- 3.92594 3.95333 4.09523 4.11448 4.27131 Alpha virt. eigenvalues -- 4.32855 4.46181 4.79483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495023 0.552071 -0.020686 -0.038694 -0.008830 0.498987 2 C 0.552071 4.952898 0.491644 -0.008830 -0.031679 -0.067931 3 C -0.020686 0.491644 5.081533 0.498986 -0.067931 -0.038957 4 C -0.038694 -0.008830 0.498986 4.495021 0.552072 -0.020686 5 C -0.008830 -0.031679 -0.067931 0.552072 4.952899 0.491643 6 C 0.498987 -0.067931 -0.038957 -0.020686 0.491643 5.081533 7 H -0.034047 0.344360 -0.038622 0.003556 0.000134 0.006996 8 H 0.004285 -0.034899 0.345723 -0.046491 0.005452 0.000468 9 H 0.003556 0.000134 0.006996 -0.034047 0.344360 -0.038622 10 H -0.046491 0.005452 0.000468 0.004285 -0.034899 0.345723 11 O 0.280026 -0.050435 0.003174 0.000217 0.004426 -0.059387 12 H -0.031610 0.006157 -0.000173 -0.000037 0.000581 -0.004542 13 O 0.000217 0.004426 -0.059387 0.280026 -0.050435 0.003174 14 H -0.000037 0.000581 -0.004541 -0.031610 0.006157 -0.000173 7 8 9 10 11 12 1 C -0.034047 0.004285 0.003556 -0.046491 0.280026 -0.031610 2 C 0.344360 -0.034899 0.000134 0.005452 -0.050435 0.006157 3 C -0.038622 0.345723 0.006996 0.000468 0.003174 -0.000173 4 C 0.003556 -0.046491 -0.034047 0.004285 0.000217 -0.000037 5 C 0.000134 0.005452 0.344360 -0.034899 0.004426 0.000581 6 C 0.006996 0.000468 -0.038622 0.345723 -0.059387 -0.004542 7 H 0.584854 -0.006564 0.000014 -0.000192 -0.001232 -0.000329 8 H -0.006564 0.610752 -0.000192 0.000013 -0.000057 0.000006 9 H 0.000014 -0.000192 0.584853 -0.006564 -0.000044 -0.000013 10 H -0.000192 0.000013 -0.006564 0.610751 -0.005483 0.006926 11 O -0.001232 -0.000057 -0.000044 -0.005483 8.236529 0.242664 12 H -0.000329 0.000006 -0.000013 0.006926 0.242664 0.375212 13 O -0.000044 -0.005483 -0.001232 -0.000057 0.000000 0.000000 14 H -0.000013 0.006926 -0.000329 0.000006 0.000000 0.000000 13 14 1 C 0.000217 -0.000037 2 C 0.004426 0.000581 3 C -0.059387 -0.004541 4 C 0.280026 -0.031610 5 C -0.050435 0.006157 6 C 0.003174 -0.000173 7 H -0.000044 -0.000013 8 H -0.005483 0.006926 9 H -0.001232 -0.000329 10 H -0.000057 0.000006 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.236530 0.242665 14 H 0.242665 0.375208 Mulliken atomic charges: 1 1 C 0.346230 2 C -0.163948 3 C -0.198229 4 C 0.346232 5 C -0.163950 6 C -0.198228 7 H 0.141127 8 H 0.120060 9 H 0.141127 10 H 0.120061 11 O -0.650398 12 H 0.405157 13 O -0.650402 14 H 0.405161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346230 2 C -0.022822 3 C -0.078169 4 C 0.346232 5 C -0.022823 6 C -0.078167 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.245241 12 H 0.000000 13 O -0.245241 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.455218 2 C -0.049008 3 C -0.044476 4 C 0.455219 5 C -0.049008 6 C -0.044477 7 H 0.041945 8 H 0.012279 9 H 0.041945 10 H 0.012280 11 O -0.695021 12 H 0.279063 13 O -0.695025 14 H 0.279067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455218 2 C -0.007062 3 C -0.032198 4 C 0.455219 5 C -0.007063 6 C -0.032198 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.415958 12 H 0.000000 13 O -0.415958 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1175 Tot= 0.1175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2557 YY= -39.1151 ZZ= -48.8465 XY= -10.0974 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1500 YY= 4.2907 ZZ= -5.4407 XY= -10.0974 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1433 XYY= 0.0000 XXY= -0.0001 XXZ= -0.3048 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1657 XYZ= -0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2529 YYYY= -276.8015 ZZZZ= -46.5544 XXXY= -113.6979 XXXZ= -0.0403 YYYX= -5.7712 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0006 XXYY= -151.8528 XXZZ= -147.5458 YYZZ= -63.8645 XXYZ= 0.0100 YYXZ= -0.0023 ZZXY= -1.0829 N-N= 3.438716232539D+02 E-N=-1.580620389117D+03 KE= 3.791932444051D+02 Exact polarizability: 91.118 -3.117 76.566 -0.001 0.001 24.733 Approx polarizability: 150.515 -1.067 130.114 -0.001 0.002 36.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122369 0.000125091 -0.000243414 2 6 -0.000183405 -0.000027989 0.000260676 3 6 0.000149924 0.000036593 0.000315707 4 6 0.000122108 -0.000126452 -0.000240878 5 6 0.000183253 0.000028918 0.000261177 6 6 -0.000149508 -0.000036785 0.000317286 7 1 0.000055827 0.000022403 -0.000236729 8 1 0.000017720 0.000031416 -0.000225987 9 1 -0.000055794 -0.000022411 -0.000235996 10 1 -0.000017677 -0.000031176 -0.000226107 11 8 0.000164343 -0.000013387 0.000781960 12 1 -0.000078053 0.000051836 -0.000653865 13 8 -0.000164207 0.000013256 0.000775989 14 1 0.000077837 -0.000051312 -0.000649820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781960 RMS 0.000266844 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. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8716232738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 343.8716232936 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) = -382.678184273 A.U. after 7 cycles Convg = 0.6957D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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. Inv2: IOpt= 1 Iter= 1 AM= 6.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17280 -19.17280 -10.24195 -10.24194 -10.19098 Alpha occ. eigenvalues -- -10.19098 -10.18653 -10.18652 -1.05227 -1.05129 Alpha occ. eigenvalues -- -0.84406 -0.74936 -0.72810 -0.63444 -0.59848 Alpha occ. eigenvalues -- -0.54926 -0.53997 -0.47218 -0.44152 -0.43260 Alpha occ. eigenvalues -- -0.42369 -0.40927 -0.38151 -0.37977 -0.36479 Alpha occ. eigenvalues -- -0.33665 -0.30195 -0.25199 -0.19892 Alpha virt. eigenvalues -- -0.00229 0.02977 0.06385 0.07787 0.09716 Alpha virt. eigenvalues -- 0.14429 0.16859 0.17527 0.19473 0.23932 Alpha virt. eigenvalues -- 0.24349 0.31415 0.34153 0.34713 0.35942 Alpha virt. eigenvalues -- 0.50745 0.52080 0.52633 0.53940 0.55390 Alpha virt. eigenvalues -- 0.58381 0.59637 0.60428 0.60667 0.62476 Alpha virt. eigenvalues -- 0.63134 0.66073 0.66587 0.68359 0.73854 Alpha virt. eigenvalues -- 0.77199 0.77300 0.83514 0.83520 0.86357 Alpha virt. eigenvalues -- 0.88649 0.90795 0.92145 0.94381 0.94588 Alpha virt. eigenvalues -- 0.96585 0.97649 0.99290 1.04156 1.05909 Alpha virt. eigenvalues -- 1.15965 1.19272 1.20110 1.21634 1.24022 Alpha virt. eigenvalues -- 1.29988 1.33054 1.35062 1.39361 1.45238 Alpha virt. eigenvalues -- 1.45593 1.45748 1.50906 1.66700 1.67215 Alpha virt. eigenvalues -- 1.72484 1.74987 1.76898 1.81289 1.84988 Alpha virt. eigenvalues -- 1.87484 1.91166 1.92890 1.96064 1.98754 Alpha virt. eigenvalues -- 1.99557 2.05655 2.06836 2.12080 2.14571 Alpha virt. eigenvalues -- 2.23662 2.26172 2.30780 2.31550 2.37542 Alpha virt. eigenvalues -- 2.43661 2.45552 2.50723 2.52408 2.59549 Alpha virt. eigenvalues -- 2.65083 2.66095 2.67719 2.72916 2.82498 Alpha virt. eigenvalues -- 2.89765 2.92713 2.98087 3.15000 3.42422 Alpha virt. eigenvalues -- 3.92594 3.95333 4.09523 4.11448 4.27131 Alpha virt. eigenvalues -- 4.32855 4.46181 4.79483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.495020 0.552071 -0.020686 -0.038694 -0.008830 0.498988 2 C 0.552071 4.952897 0.491644 -0.008831 -0.031679 -0.067931 3 C -0.020686 0.491644 5.081534 0.498987 -0.067931 -0.038957 4 C -0.038694 -0.008831 0.498987 4.495021 0.552072 -0.020686 5 C -0.008830 -0.031679 -0.067931 0.552072 4.952896 0.491644 6 C 0.498988 -0.067931 -0.038957 -0.020686 0.491644 5.081533 7 H -0.034047 0.344361 -0.038622 0.003556 0.000134 0.006996 8 H 0.004285 -0.034899 0.345723 -0.046491 0.005452 0.000469 9 H 0.003556 0.000134 0.006996 -0.034047 0.344361 -0.038622 10 H -0.046492 0.005452 0.000468 0.004285 -0.034899 0.345723 11 O 0.280027 -0.050435 0.003174 0.000217 0.004426 -0.059387 12 H -0.031610 0.006157 -0.000173 -0.000037 0.000581 -0.004541 13 O 0.000217 0.004426 -0.059387 0.280026 -0.050435 0.003174 14 H -0.000037 0.000581 -0.004541 -0.031610 0.006157 -0.000173 7 8 9 10 11 12 1 C -0.034047 0.004285 0.003556 -0.046492 0.280027 -0.031610 2 C 0.344361 -0.034899 0.000134 0.005452 -0.050435 0.006157 3 C -0.038622 0.345723 0.006996 0.000468 0.003174 -0.000173 4 C 0.003556 -0.046491 -0.034047 0.004285 0.000217 -0.000037 5 C 0.000134 0.005452 0.344361 -0.034899 0.004426 0.000581 6 C 0.006996 0.000469 -0.038622 0.345723 -0.059387 -0.004541 7 H 0.584853 -0.006564 0.000014 -0.000192 -0.001232 -0.000329 8 H -0.006564 0.610753 -0.000192 0.000013 -0.000057 0.000006 9 H 0.000014 -0.000192 0.584854 -0.006564 -0.000044 -0.000013 10 H -0.000192 0.000013 -0.006564 0.610753 -0.005482 0.006926 11 O -0.001232 -0.000057 -0.000044 -0.005482 8.236532 0.242666 12 H -0.000329 0.000006 -0.000013 0.006926 0.242666 0.375203 13 O -0.000044 -0.005483 -0.001232 -0.000057 0.000000 0.000000 14 H -0.000013 0.006926 -0.000329 0.000006 0.000000 0.000000 13 14 1 C 0.000217 -0.000037 2 C 0.004426 0.000581 3 C -0.059387 -0.004541 4 C 0.280026 -0.031610 5 C -0.050435 0.006157 6 C 0.003174 -0.000173 7 H -0.000044 -0.000013 8 H -0.005483 0.006926 9 H -0.001232 -0.000329 10 H -0.000057 0.000006 11 O 0.000000 0.000000 12 H 0.000000 0.000000 13 O 8.236530 0.242665 14 H 0.242665 0.375207 Mulliken atomic charges: 1 1 C 0.346233 2 C -0.163949 3 C -0.198229 4 C 0.346233 5 C -0.163949 6 C -0.198229 7 H 0.141127 8 H 0.120060 9 H 0.141127 10 H 0.120059 11 O -0.650405 12 H 0.405164 13 O -0.650402 14 H 0.405161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.346233 2 C -0.022822 3 C -0.078169 4 C 0.346233 5 C -0.022822 6 C -0.078170 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.245241 12 H 0.000000 13 O -0.245241 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.455219 2 C -0.049008 3 C -0.044476 4 C 0.455219 5 C -0.049007 6 C -0.044477 7 H 0.041946 8 H 0.012279 9 H 0.041945 10 H 0.012279 11 O -0.695029 12 H 0.279071 13 O -0.695025 14 H 0.279067 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455219 2 C -0.007062 3 C -0.032198 4 C 0.455219 5 C -0.007063 6 C -0.032199 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.415958 12 H 0.000000 13 O -0.415958 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 949.8317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1201 Tot= 0.1201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2557 YY= -39.1151 ZZ= -48.8465 XY= -10.0974 XZ= -0.0037 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1501 YY= 4.2906 ZZ= -5.4407 XY= -10.0974 XZ= -0.0037 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.1444 XYY= 0.0000 XXY= 0.0001 XXZ= 0.3341 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1669 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2518 YYYY= -276.8016 ZZZZ= -46.5544 XXXY= -113.6986 XXXZ= -0.0403 YYYX= -5.7712 YYYZ= 0.0002 ZZZX= -0.0015 ZZZY= 0.0006 XXYY= -151.8527 XXZZ= -147.5458 YYZZ= -63.8645 XXYZ= 0.0100 YYXZ= -0.0023 ZZXY= -1.0829 N-N= 3.438716232936D+02 E-N=-1.580620399533D+03 KE= 3.791932428441D+02 Exact polarizability: 91.117 -3.117 76.566 -0.001 0.001 24.733 Approx polarizability: 150.515 -1.067 130.114 -0.001 0.002 36.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122420 0.000124915 0.000238718 2 6 -0.000183360 -0.000028065 -0.000263853 3 6 0.000149965 0.000036627 -0.000314828 4 6 0.000122151 -0.000126347 0.000241255 5 6 0.000183297 0.000028860 -0.000263353 6 6 -0.000149375 -0.000036777 -0.000313250 7 1 0.000055813 0.000022411 0.000236332 8 1 0.000017714 0.000031409 0.000226583 9 1 -0.000055810 -0.000022425 0.000237064 10 1 -0.000017683 -0.000031162 0.000226465 11 8 0.000164339 -0.000012650 -0.000769509 12 1 -0.000078183 0.000051289 0.000644905 13 8 -0.000164293 0.000013177 -0.000775480 14 1 0.000077846 -0.000051262 0.000648951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775480 RMS 0.000265295 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= 1 Difference= 5.3743872989D-04 Isotropic polarizability= 64.14 Bohr**3. 1 2 3 1 0.911205D+02 2 -0.311731D+01 0.765672D+02 3 -0.877000D-03 0.900382D-03 0.247328D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.6930837005D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 2.7705879597D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6337264101D-04 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.161321D-03 K= 2 block: 1 2 1 0.873145D-04 2 -0.386125D-04 -0.246877D-03 K= 3 block: 1 2 3 1 0.244410D-01 2 -0.122547D-01 0.609241D-02 3 -0.998462D-05 0.171145D-04 0.354316D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0008 0.0003 0.0010 3.1777 5.5235 17.6563 Low frequencies --- 157.7977 309.5456 312.8410 Diagonal vibrational polarizability: 18.8726941 0.6952744 71.3467601 Diagonal vibrational hyperpolarizability: -0.0000575 0.0000765 0.2232234 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 -- 157.7977 309.5452 312.8410 Red. masses -- 6.4128 1.0865 1.1078 Frc consts -- 0.0941 0.0613 0.0639 IR Inten -- 0.2345 0.0002 244.7211 Raman Activ -- 0.0000 6.0839 0.0000 Depolar (P) -- 0.6817 0.7500 0.7496 Depolar (U) -- 0.8107 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 0.01 4 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.20 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 0.01 7 1 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 -0.05 8 1 0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 0.04 9 1 0.00 0.00 0.21 0.00 0.00 0.05 0.00 0.00 -0.05 10 1 0.00 0.00 0.22 0.00 0.00 0.07 0.00 0.00 0.04 11 8 0.00 0.00 -0.34 0.00 0.00 0.05 0.00 0.00 0.05 12 1 0.00 0.00 -0.45 0.00 0.00 -0.70 0.00 0.00 -0.70 13 8 0.00 0.00 -0.34 0.00 0.00 -0.05 0.00 0.00 0.05 14 1 0.00 0.00 -0.45 0.00 0.00 0.70 0.00 0.00 -0.70 4 5 6 A A A Frequencies -- 342.2541 369.5866 425.8477 Red. masses -- 5.0577 7.0950 3.1930 Frc consts -- 0.3491 0.5710 0.3412 IR Inten -- 18.1151 0.0000 3.6849 Raman Activ -- 0.0000 2.1178 0.0000 Depolar (P) -- 0.7500 0.7500 0.7449 Depolar (U) -- 0.8571 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.30 0.00 0.00 0.01 2 6 0.02 0.15 0.00 0.00 0.00 0.25 0.00 0.00 0.22 3 6 -0.03 0.15 0.00 0.00 0.00 -0.25 0.00 0.00 -0.22 4 6 0.00 0.12 0.00 0.00 0.00 -0.30 0.00 0.00 0.01 5 6 0.02 0.15 0.00 0.00 0.00 -0.25 0.00 0.00 0.22 6 6 -0.03 0.15 0.00 0.00 0.00 0.25 0.00 0.00 -0.22 7 1 0.00 0.16 0.00 0.00 0.00 0.30 0.00 0.00 0.42 8 1 -0.02 0.15 0.00 0.00 0.00 -0.33 0.00 0.00 -0.45 9 1 0.00 0.16 0.00 0.00 0.00 -0.30 0.00 0.00 0.42 10 1 -0.02 0.15 0.00 0.00 0.00 0.33 0.00 0.00 -0.45 11 8 0.02 -0.30 0.00 0.00 0.00 -0.21 0.00 0.00 0.01 12 1 -0.32 -0.44 0.00 0.00 0.00 -0.20 0.00 0.00 -0.17 13 8 0.02 -0.30 0.00 0.00 0.00 0.21 0.00 0.00 0.01 14 1 -0.32 -0.44 0.00 0.00 0.00 0.20 0.00 0.00 -0.17 7 8 9 A A A Frequencies -- 447.5512 471.0560 524.1332 Red. masses -- 3.7286 8.1514 2.2574 Frc consts -- 0.4400 1.0657 0.3654 IR Inten -- 0.0000 0.0000 9.5452 Raman Activ -- 0.3593 6.9360 0.0000 Depolar (P) -- 0.5939 0.4539 0.4147 Depolar (U) -- 0.7453 0.6244 0.5863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.17 0.00 0.30 -0.03 0.00 0.00 0.00 0.23 2 6 0.06 -0.13 0.00 0.05 -0.16 0.00 0.00 0.00 -0.05 3 6 0.06 0.16 0.00 -0.02 -0.10 0.00 0.00 0.00 -0.03 4 6 0.03 0.17 0.00 -0.30 0.03 0.00 0.00 0.00 0.23 5 6 -0.06 0.13 0.00 -0.05 0.16 0.00 0.00 0.00 -0.05 6 6 -0.06 -0.16 0.00 0.02 0.10 0.00 0.00 0.00 -0.03 7 1 0.26 -0.25 0.00 -0.12 -0.06 0.00 0.00 0.00 -0.47 8 1 0.21 0.25 0.00 0.19 0.03 0.00 0.00 0.00 -0.46 9 1 -0.26 0.25 0.00 0.12 0.06 0.00 0.00 0.00 -0.47 10 1 -0.21 -0.25 0.00 -0.19 -0.03 0.00 0.00 0.00 -0.46 11 8 -0.05 0.17 0.00 0.38 0.04 0.00 0.00 0.00 -0.05 12 1 0.26 0.29 0.00 0.41 0.05 0.00 0.00 0.00 -0.06 13 8 0.05 -0.17 0.00 -0.38 -0.04 0.00 0.00 0.00 -0.05 14 1 -0.26 -0.29 0.00 -0.41 -0.05 0.00 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 659.3811 701.9109 766.1570 Red. masses -- 6.8711 4.4490 5.7940 Frc consts -- 1.7602 1.2914 2.0038 IR Inten -- 0.0000 0.0000 50.5298 Raman Activ -- 6.7433 0.1428 0.0000 Depolar (P) -- 0.7230 0.7500 0.7497 Depolar (U) -- 0.8393 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 0.00 0.32 -0.06 -0.01 0.00 2 6 0.30 0.19 0.00 0.00 0.00 -0.16 0.21 0.06 0.00 3 6 0.31 -0.16 0.00 0.00 0.00 0.17 0.21 -0.04 0.00 4 6 0.00 -0.09 0.00 0.00 0.00 -0.32 -0.06 -0.01 0.00 5 6 -0.30 -0.19 0.00 0.00 0.00 0.16 0.21 0.06 0.00 6 6 -0.31 0.16 0.00 0.00 0.00 -0.17 0.21 -0.04 0.00 7 1 0.26 0.21 0.00 0.00 0.00 -0.43 0.38 -0.04 0.00 8 1 0.24 -0.20 0.00 0.00 0.00 0.39 0.35 0.05 0.00 9 1 -0.26 -0.21 0.00 0.00 0.00 0.43 0.38 -0.04 0.00 10 1 -0.24 0.20 0.00 0.00 0.00 -0.39 0.35 0.05 0.00 11 8 0.00 0.10 0.00 0.00 0.00 -0.03 -0.30 -0.01 0.00 12 1 0.10 0.14 0.00 0.00 0.00 -0.07 -0.22 0.03 0.00 13 8 0.00 -0.10 0.00 0.00 0.00 0.03 -0.30 -0.01 0.00 14 1 -0.10 -0.14 0.00 0.00 0.00 0.07 -0.22 0.03 0.00 13 14 15 A A A Frequencies -- 802.7246 826.8303 868.9538 Red. masses -- 1.2564 1.7269 6.5536 Frc consts -- 0.4770 0.6956 2.9156 IR Inten -- 0.0000 58.2237 0.0000 Raman Activ -- 7.5453 0.0000 37.0285 Depolar (P) -- 0.7500 0.6496 0.1031 Depolar (U) -- 0.8571 0.7876 0.1869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.07 0.05 0.31 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.10 -0.08 0.31 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.13 0.04 0.00 0.00 5 6 0.00 0.00 0.06 0.00 0.00 -0.07 -0.05 -0.31 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.10 0.08 -0.31 0.00 7 1 0.00 0.00 0.43 0.00 0.00 0.38 0.27 0.21 0.00 8 1 0.00 0.00 0.55 0.00 0.00 0.57 -0.28 0.21 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 0.38 -0.27 -0.21 0.00 10 1 0.00 0.00 -0.55 0.00 0.00 0.57 0.28 -0.21 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.18 0.00 0.00 12 1 0.00 0.00 -0.05 0.00 0.00 -0.02 0.14 -0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.03 -0.18 0.00 0.00 14 1 0.00 0.00 0.05 0.00 0.00 -0.02 -0.14 0.02 0.00 16 17 18 A A A Frequencies -- 915.9062 923.7707 1028.4683 Red. masses -- 1.2743 1.3018 2.5552 Frc consts -- 0.6298 0.6545 1.5924 IR Inten -- 0.0000 0.9003 0.0892 Raman Activ -- 3.7078 0.0000 0.0000 Depolar (P) -- 0.7500 0.6983 0.2198 Depolar (U) -- 0.8571 0.8223 0.3604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.02 -0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 0.00 -0.09 0.01 0.18 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.03 -0.19 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.09 0.01 0.18 0.00 6 6 0.00 0.00 0.07 0.00 0.00 0.07 0.03 -0.19 0.00 7 1 0.00 0.00 -0.55 0.00 0.00 0.56 -0.32 0.37 0.00 8 1 0.00 0.00 0.43 0.00 0.00 -0.42 -0.25 -0.35 0.00 9 1 0.00 0.00 0.55 0.00 0.00 0.56 -0.32 0.37 0.00 10 1 0.00 0.00 -0.43 0.00 0.00 -0.42 -0.25 -0.35 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 1124.8402 1194.3256 1201.2842 Red. masses -- 1.3544 1.1094 1.4775 Frc consts -- 1.0097 0.9323 1.2562 IR Inten -- 37.2445 0.0000 290.3854 Raman Activ -- 0.0000 6.4913 0.0000 Depolar (P) -- 0.7428 0.5556 0.7456 Depolar (U) -- 0.8524 0.7144 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.01 0.00 0.00 0.04 -0.09 0.00 2 6 0.06 0.06 0.00 0.03 -0.02 0.00 -0.03 0.04 0.00 3 6 -0.07 0.03 0.00 -0.04 -0.03 0.00 0.02 0.06 0.00 4 6 -0.01 -0.06 0.00 0.01 0.00 0.00 0.04 -0.09 0.00 5 6 0.06 0.06 0.00 -0.03 0.02 0.00 -0.03 0.04 0.00 6 6 -0.07 0.03 0.00 0.04 0.03 0.00 0.02 0.06 0.00 7 1 0.45 -0.16 0.00 0.46 -0.27 0.00 -0.24 0.16 0.00 8 1 -0.43 -0.17 0.00 -0.39 -0.24 0.00 0.14 0.14 0.00 9 1 0.45 -0.16 0.00 -0.46 0.27 0.00 -0.24 0.16 0.00 10 1 -0.43 -0.17 0.00 0.39 0.24 0.00 0.14 0.14 0.00 11 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.04 0.00 12 1 0.20 0.08 0.00 0.02 0.00 0.00 0.56 0.21 0.00 13 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.04 0.00 14 1 0.20 0.08 0.00 -0.02 0.00 0.00 0.56 0.21 0.00 22 23 24 A A A Frequencies -- 1214.6061 1287.4151 1313.0571 Red. masses -- 1.2792 2.5239 6.0036 Frc consts -- 1.1119 2.4647 6.0986 IR Inten -- 0.0000 166.0017 0.0000 Raman Activ -- 10.4254 0.0000 13.9321 Depolar (P) -- 0.4316 0.7242 0.1965 Depolar (U) -- 0.6030 0.8400 0.3285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.00 0.21 0.04 0.00 0.35 0.07 0.00 2 6 -0.02 -0.03 0.00 0.02 -0.08 0.00 0.15 0.05 0.00 3 6 0.01 0.01 0.00 -0.01 0.05 0.00 -0.17 0.05 0.00 4 6 0.04 -0.06 0.00 0.21 0.04 0.00 -0.35 -0.07 0.00 5 6 0.02 0.03 0.00 0.02 -0.08 0.00 -0.15 -0.05 0.00 6 6 -0.01 -0.01 0.00 -0.01 0.05 0.00 0.17 -0.05 0.00 7 1 0.21 -0.16 0.00 -0.32 0.11 0.00 0.28 0.00 0.00 8 1 0.24 0.15 0.00 -0.49 -0.23 0.00 0.20 0.30 0.00 9 1 -0.21 0.16 0.00 -0.32 0.11 0.00 -0.28 0.00 0.00 10 1 -0.24 -0.15 0.00 -0.49 -0.23 0.00 -0.20 -0.30 0.00 11 8 0.05 0.04 0.00 -0.10 0.01 0.00 -0.18 0.00 0.00 12 1 -0.54 -0.21 0.00 -0.17 -0.02 0.00 -0.27 -0.03 0.00 13 8 -0.05 -0.04 0.00 -0.10 0.01 0.00 0.18 0.00 0.00 14 1 0.54 0.21 0.00 -0.17 -0.02 0.00 0.27 0.03 0.00 25 26 27 A A A Frequencies -- 1378.1702 1383.2541 1506.6166 Red. masses -- 1.2963 3.9190 2.7830 Frc consts -- 1.4506 4.4180 3.7219 IR Inten -- 0.0000 55.4285 124.6057 Raman Activ -- 1.5750 0.0000 0.0000 Depolar (P) -- 0.7380 0.6557 0.7491 Depolar (U) -- 0.8493 0.7920 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 -0.01 0.20 0.00 0.04 0.17 0.00 2 6 0.06 -0.04 0.00 0.19 -0.08 0.00 -0.17 -0.01 0.00 3 6 0.02 0.04 0.00 -0.20 -0.11 0.00 0.11 -0.06 0.00 4 6 -0.03 0.06 0.00 -0.01 0.20 0.00 0.04 0.17 0.00 5 6 -0.06 0.04 0.00 0.19 -0.08 0.00 -0.17 -0.01 0.00 6 6 -0.02 -0.04 0.00 -0.20 -0.11 0.00 0.11 -0.06 0.00 7 1 -0.32 0.18 0.00 -0.09 0.08 0.00 0.33 -0.31 0.00 8 1 -0.39 -0.20 0.00 0.23 0.15 0.00 -0.08 -0.20 0.00 9 1 0.32 -0.18 0.00 -0.09 0.08 0.00 0.33 -0.31 0.00 10 1 0.39 0.20 0.00 0.23 0.15 0.00 -0.08 -0.20 0.00 11 8 0.00 0.04 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.00 12 1 -0.38 -0.13 0.00 0.49 0.19 0.00 0.39 0.14 0.00 13 8 0.00 -0.04 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.00 14 1 0.38 0.13 0.00 0.49 0.19 0.00 0.39 0.14 0.00 28 29 30 A A A Frequencies -- 1570.6921 1662.5787 1689.5901 Red. masses -- 2.7430 6.0307 6.1163 Frc consts -- 3.9872 9.8217 10.2873 IR Inten -- 150.3631 0.0000 0.0000 Raman Activ -- 0.0000 6.0708 19.1951 Depolar (P) -- 0.7458 0.7285 0.4934 Depolar (U) -- 0.8544 0.8429 0.6607 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.05 0.00 0.07 0.34 0.00 0.22 -0.13 0.00 2 6 -0.07 0.11 0.00 -0.03 -0.16 0.00 -0.30 0.14 0.00 3 6 -0.12 -0.09 0.00 0.19 0.22 0.00 0.24 0.01 0.00 4 6 0.19 -0.05 0.00 -0.07 -0.34 0.00 -0.22 0.13 0.00 5 6 -0.07 0.11 0.00 0.03 0.16 0.00 0.30 -0.14 0.00 6 6 -0.12 -0.09 0.00 -0.19 -0.22 0.00 -0.24 -0.01 0.00 7 1 0.34 -0.10 0.00 -0.12 -0.12 0.00 0.32 -0.20 0.00 8 1 0.44 0.23 0.00 -0.34 -0.08 0.00 -0.16 -0.22 0.00 9 1 0.34 -0.10 0.00 0.12 0.12 0.00 -0.32 0.20 0.00 10 1 0.44 0.23 0.00 0.34 0.08 0.00 0.16 0.22 0.00 11 8 -0.04 0.02 0.00 -0.03 -0.04 0.00 -0.03 0.02 0.00 12 1 -0.22 -0.06 0.00 0.33 0.12 0.00 -0.20 -0.06 0.00 13 8 -0.04 0.02 0.00 0.03 0.04 0.00 0.03 -0.02 0.00 14 1 -0.22 -0.06 0.00 -0.33 -0.12 0.00 0.20 0.06 0.00 31 32 33 A A A Frequencies -- 3168.6040 3170.4253 3215.6147 Red. masses -- 1.0891 1.0896 1.0923 Frc consts -- 6.4423 6.4527 6.6547 IR Inten -- 39.9793 0.0000 12.4738 Raman Activ -- 0.0001 174.4511 0.0000 Depolar (P) -- 0.3717 0.3753 0.2354 Depolar (U) -- 0.5419 0.5458 0.3811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.05 0.00 3 6 0.03 -0.05 0.00 0.03 -0.05 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 6 6 0.03 -0.05 0.00 -0.03 0.05 0.00 0.01 -0.01 0.00 7 1 -0.05 -0.10 0.00 -0.06 -0.11 0.00 0.34 0.61 0.00 8 1 -0.35 0.60 0.00 -0.35 0.60 0.00 -0.06 0.09 0.00 9 1 -0.05 -0.10 0.00 0.06 0.11 0.00 0.34 0.61 0.00 10 1 -0.35 0.60 0.00 0.35 -0.60 0.00 -0.06 0.09 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 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 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3217.3074 3757.7610 3758.7725 Red. masses -- 1.0927 1.0659 1.0661 Frc consts -- 6.6641 8.8679 8.8744 IR Inten -- 0.0000 77.6511 0.0003 Raman Activ -- 226.7262 0.0009 215.8577 Depolar (P) -- 0.2448 0.2942 0.2832 Depolar (U) -- 0.3933 0.4547 0.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.34 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 12 1 0.00 0.00 0.00 0.28 -0.65 0.00 -0.28 0.65 0.00 13 8 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 14 1 0.00 0.00 0.00 0.28 -0.65 0.00 0.28 -0.65 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 110.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 321.675391222.639391544.31478 X 0.99980 -0.01997 -0.00001 Y 0.01997 0.99980 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26926 0.07084 0.05609 Rotational constants (GHZ): 5.61044 1.47610 1.16864 Zero-point vibrational energy 285127.7 (Joules/Mol) 68.14716 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 227.04 445.37 450.11 492.43 531.75 (Kelvin) 612.70 643.93 677.74 754.11 948.70 1009.89 1102.33 1154.94 1189.62 1250.23 1317.78 1329.10 1479.73 1618.39 1718.37 1728.38 1747.55 1852.30 1889.19 1982.88 1990.19 2167.68 2259.87 2392.08 2430.94 4558.91 4561.53 4626.55 4628.98 5406.57 5408.03 Zero-point correction= 0.108599 (Hartree/Particle) Thermal correction to Energy= 0.115386 Thermal correction to Enthalpy= 0.116330 Thermal correction to Gibbs Free Energy= 0.078046 Sum of electronic and zero-point Energies= -382.569540 Sum of electronic and thermal Energies= -382.562753 Sum of electronic and thermal Enthalpies= -382.561809 Sum of electronic and thermal Free Energies= -382.600093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.406 26.713 80.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.003 Rotational 0.889 2.981 27.898 Vibrational 70.628 20.751 12.675 Vibration 1 0.621 1.894 2.576 Vibration 2 0.699 1.656 1.365 Vibration 3 0.701 1.649 1.347 Vibration 4 0.721 1.591 1.202 Vibration 5 0.742 1.535 1.082 Vibration 6 0.788 1.414 0.872 Vibration 7 0.807 1.366 0.803 Vibration 8 0.828 1.314 0.735 Vibration 9 0.879 1.197 0.600 Q Log10(Q) Ln(Q) Total Bot 0.126339D-35 -35.898462 -82.659264 Total V=0 0.113160D+15 14.053694 32.359825 Vib (Bot) 0.998167D-49 -49.000797 -112.828504 Vib (Bot) 1 0.128203D+01 0.107899 0.248446 Vib (Bot) 2 0.611034D+00 -0.213934 -0.492602 Vib (Bot) 3 0.603438D+00 -0.219367 -0.505112 Vib (Bot) 4 0.541761D+00 -0.266192 -0.612930 Vib (Bot) 5 0.492741D+00 -0.307381 -0.707772 Vib (Bot) 6 0.410479D+00 -0.386709 -0.890430 Vib (Bot) 7 0.383928D+00 -0.415750 -0.957299 Vib (Bot) 8 0.357758D+00 -0.446410 -1.027898 Vib (Bot) 9 0.306795D+00 -0.513152 -1.181577 Vib (V=0) 0.894045D+01 0.951359 2.190585 Vib (V=0) 1 0.187608D+01 0.273252 0.629186 Vib (V=0) 2 0.128953D+01 0.110433 0.254281 Vib (V=0) 3 0.128367D+01 0.108453 0.249722 Vib (V=0) 4 0.123723D+01 0.092450 0.212873 Vib (V=0) 5 0.120199D+01 0.079902 0.183981 Vib (V=0) 6 0.114691D+01 0.059530 0.137072 Vib (V=0) 7 0.113040D+01 0.053231 0.122569 Vib (V=0) 8 0.111481D+01 0.047201 0.108684 Vib (V=0) 9 0.108662D+01 0.036078 0.083072 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453693D+08 7.656762 17.630346 Rotational 0.278980D+06 5.445572 12.538894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044250 -0.000002317 -0.000168264 2 6 -0.000173068 -0.000001566 -0.000065947 3 6 0.000148832 0.000000424 0.000040865 4 6 0.000043332 0.000000157 0.000169350 5 6 0.000173394 -0.000001110 0.000065136 6 6 -0.000148482 0.000002034 -0.000040466 7 1 0.000060217 -0.000000204 0.000007595 8 1 0.000030809 0.000000300 -0.000019263 9 1 -0.000060206 0.000000539 -0.000007576 10 1 -0.000030656 0.000000178 0.000019070 11 8 0.000136521 0.000006205 0.000091705 12 1 -0.000042800 -0.000004466 -0.000083347 13 8 -0.000136336 0.000000278 -0.000091829 14 1 0.000042694 -0.000000451 0.000082972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173394 RMS 0.000078461 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000044( 1) -0.000002( 15) -0.000168( 29) 2 C -0.000173( 2) -0.000002( 16) -0.000066( 30) 3 C 0.000149( 3) 0.000000( 17) 0.000041( 31) 4 C 0.000043( 4) 0.000000( 18) 0.000169( 32) 5 C 0.000173( 5) -0.000001( 19) 0.000065( 33) 6 C -0.000148( 6) 0.000002( 20) -0.000040( 34) 7 H 0.000060( 7) 0.000000( 21) 0.000008( 35) 8 H 0.000031( 8) 0.000000( 22) -0.000019( 36) 9 H -0.000060( 9) 0.000001( 23) -0.000008( 37) 10 H -0.000031( 10) 0.000000( 24) 0.000019( 38) 11 O 0.000137( 11) 0.000006( 25) 0.000092( 39) 12 H -0.000043( 12) -0.000004( 26) -0.000083( 40) 13 O -0.000136( 13) 0.000000( 27) -0.000092( 41) 14 H 0.000043( 14) 0.000000( 28) 0.000083( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000173394 RMS 0.000078461 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 --- 0.00310 0.00516 0.01239 0.01601 0.02003 Eigenvalues --- 0.02265 0.02545 0.02975 0.04868 0.05419 Eigenvalues --- 0.05972 0.06627 0.06884 0.08682 0.10026 Eigenvalues --- 0.11177 0.12912 0.16516 0.18623 0.20058 Eigenvalues --- 0.21226 0.25289 0.29938 0.41301 0.50216 Eigenvalues --- 0.66048 0.68866 0.82763 0.87633 0.93387 Eigenvalues --- 1.00676 1.08450 1.10539 1.16220 1.27887 Eigenvalues --- 1.31670 Angle between quadratic step and forces= 65.12 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000046 0.000000 -0.000010 -0.000029 -0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.33158 -0.00004 0.00000 -0.00016 -0.00012 -2.33170 Y1 0.00036 0.00000 0.00000 0.00006 0.00016 0.00052 Z1 -1.25499 -0.00017 0.00000 -0.00046 -0.00053 -1.25552 X2 -2.24688 -0.00017 0.00000 -0.00011 -0.00015 -2.24703 Y2 -0.00007 0.00000 0.00000 0.00002 0.00011 0.00004 Z2 1.38286 -0.00007 0.00000 -0.00033 -0.00040 1.38246 X3 0.07335 0.00015 0.00000 0.00010 0.00002 0.07337 Y3 -0.00047 0.00000 0.00000 0.00002 0.00006 -0.00041 Z3 2.62878 0.00004 0.00000 -0.00001 -0.00001 2.62877 X4 2.33159 0.00004 0.00000 0.00015 0.00012 2.33170 Y4 -0.00036 0.00000 0.00000 -0.00001 -0.00001 -0.00037 Z4 1.25499 0.00017 0.00000 0.00046 0.00053 1.25552 X5 2.24688 0.00017 0.00000 0.00011 0.00015 2.24703 Y5 0.00009 0.00000 0.00000 0.00002 0.00002 0.00011 Z5 -1.38286 0.00007 0.00000 0.00033 0.00040 -1.38246 X6 -0.07335 -0.00015 0.00000 -0.00010 -0.00002 -0.07337 Y6 0.00041 0.00000 0.00000 0.00010 0.00015 0.00056 Z6 -2.62878 -0.00004 0.00000 0.00002 0.00001 -2.62877 X7 -4.00702 0.00006 0.00000 0.00040 0.00033 -4.00670 Y7 -0.00010 0.00000 0.00000 -0.00001 0.00011 0.00001 Z7 2.43606 0.00001 0.00000 0.00026 0.00014 2.43620 X8 0.12066 0.00003 0.00000 0.00028 0.00014 0.12079 Y8 -0.00082 0.00000 0.00000 0.00000 0.00004 -0.00078 Z8 4.68572 -0.00002 0.00000 -0.00007 -0.00006 4.68565 X9 4.00702 -0.00006 0.00000 -0.00040 -0.00033 4.00670 Y9 0.00013 0.00000 0.00000 0.00004 0.00001 0.00014 Z9 -2.43606 -0.00001 0.00000 -0.00026 -0.00014 -2.43620 X10 -0.12066 -0.00003 0.00000 -0.00027 -0.00014 -0.12079 Y10 0.00068 0.00000 0.00000 0.00020 0.00025 0.00093 Z10 -4.68572 0.00002 0.00000 0.00007 0.00007 -4.68565 X11 -4.66907 0.00014 0.00000 0.00005 0.00012 -4.66895 Y11 0.00057 0.00001 0.00000 0.00023 0.00037 0.00094 Z11 -2.38281 0.00009 0.00000 -0.00016 -0.00030 -2.38310 X12 -4.44430 -0.00004 0.00000 -0.00115 -0.00103 -4.44533 Y12 0.00218 0.00000 0.00000 -0.00108 -0.00095 0.00123 Z12 -4.20058 -0.00008 0.00000 -0.00045 -0.00058 -4.20116 X13 4.66907 -0.00014 0.00000 -0.00005 -0.00012 4.66895 Y13 -0.00069 0.00000 0.00000 -0.00005 -0.00010 -0.00079 Z13 2.38281 -0.00009 0.00000 0.00016 0.00029 2.38310 X14 4.44430 0.00004 0.00000 0.00116 0.00103 4.44533 Y14 -0.00087 0.00000 0.00000 -0.00018 -0.00023 -0.00110 Z14 4.20059 0.00008 0.00000 0.00044 0.00057 4.20116 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.630382D-07 Optimization completed. -- Stationary point found. 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Whitney Brown Job cpu time: 0 days 0 hours 50 minutes 13.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 12 16:53:46 2011.