Entering Gaussian System, Link 0=g03 Input=b0004.gjf Output=b0004.log Initial command: l1.exe .\gxx.inp b0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3956. 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 26-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Cycloheptatrienone ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22385 -0.16798 0.48916 C -0.60419 -1.25813 -0.28213 C 0.61359 -1.34759 -0.88289 C 1.68209 -0.39276 -0.9494 C 1.72513 0.86001 -0.41151 C 0.71245 1.52976 0.35252 C -0.52305 1.10372 0.73195 O -2.36149 -0.32421 0.94405 H -1.26688 -2.11738 -0.35963 H 0.81753 -2.28665 -1.39522 H 2.56191 -0.71928 -1.49976 H 2.63582 1.43199 -0.5761 H 0.98315 2.53417 0.67464 H -1.13269 1.78859 1.31742 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 -1.223853 -0.167980 0.489165 2 6 0 -0.604191 -1.258127 -0.282126 3 6 0 0.613595 -1.347592 -0.882892 4 6 0 1.682092 -0.392756 -0.949397 5 6 0 1.725132 0.860014 -0.411511 6 6 0 0.712447 1.529756 0.352516 7 6 0 -0.523049 1.103720 0.731948 8 8 0 -2.361487 -0.324206 0.944054 9 1 0 -1.266879 -2.117381 -0.359634 10 1 0 0.817527 -2.286652 -1.395216 11 1 0 2.561915 -0.719282 -1.499761 12 1 0 2.635823 1.431995 -0.576096 13 1 0 0.983149 2.534173 0.674639 14 1 0 -1.132687 1.788587 1.317420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472172 0.000000 3 C 2.578806 1.360855 0.000000 4 C 3.250308 2.534010 1.434511 0.000000 5 C 3.250308 3.151033 2.516196 1.364041 0.000000 6 C 2.578806 3.147792 3.132911 2.516196 1.434511 7 C 1.472172 2.571624 3.147792 3.151032 2.534010 8 O 1.235128 2.337481 3.638154 4.465466 4.465466 9 H 2.126611 1.087878 2.098226 3.466782 4.221339 10 H 3.493836 2.078007 1.088989 2.129100 3.419492 11 H 4.311821 3.434707 2.138049 1.087938 2.092528 12 H 4.311821 4.221476 3.451034 2.092528 1.087938 13 H 3.493836 4.220970 4.198878 3.419492 2.129100 14 H 2.126610 3.481425 4.210284 4.221338 3.466782 6 7 8 9 10 6 C 0.000000 7 C 1.360855 0.000000 8 O 3.638154 2.337481 0.000000 9 H 4.210284 3.481425 2.472498 0.000000 10 H 4.198878 4.220970 4.407891 2.333630 0.000000 11 H 3.451034 4.221476 5.510735 4.232520 2.347438 12 H 2.138049 3.434707 5.510735 5.279773 4.219655 13 H 1.088989 2.078007 4.407891 5.269658 5.249008 14 H 2.098226 1.087879 2.472497 4.252893 5.269658 11 12 13 14 11 H 0.000000 12 H 2.342352 0.000000 13 H 4.219655 2.347438 0.000000 14 H 5.279773 4.232520 2.333630 0.000000 Stoichiometry C7H6O Framework group C1[X(C7H6O)] 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 -1.328652 0.000000 -0.000128 2 6 0 -0.611729 1.285812 0.000305 3 6 0 0.719873 1.566456 0.000253 4 6 0 1.849296 0.682020 -0.000290 5 6 0 1.849296 -0.682020 -0.000290 6 6 0 0.719873 -1.566456 0.000254 7 6 0 -0.611729 -1.285812 0.000306 8 8 0 -2.563780 0.000000 -0.000434 9 1 0 -1.302246 2.126447 0.000528 10 1 0 0.977616 2.624504 0.000527 11 1 0 2.821064 1.171176 -0.000550 12 1 0 2.821065 -1.171176 -0.000550 13 1 0 0.977616 -2.624504 0.000525 14 1 0 -1.302245 -2.126446 0.000527 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7298202 2.0137074 1.3076923 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.510788172287 0.000000000000 -0.000242733943 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 -2.510788172287 0.000000000000 -0.000242733943 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 -2.510788172287 0.000000000000 -0.000242733943 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.510788172287 0.000000000000 -0.000242733943 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.156000456010 2.429832479319 0.000577277517 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 -1.156000456010 2.429832479319 0.000577277517 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 -1.156000456010 2.429832479319 0.000577277517 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.156000456010 2.429832479319 0.000577277517 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.360363092673 2.960172302543 0.000478861785 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 1.360363092673 2.960172302543 0.000478861785 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 1.360363092673 2.960172302543 0.000478861785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.360363092673 2.960172302543 0.000478861785 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.494662213605 1.288831820612 -0.000547168147 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 3.494662213605 1.288831820612 -0.000547168147 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 3.494662213605 1.288831820612 -0.000547168147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.494662213605 1.288831820612 -0.000547168147 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.494662449031 -1.288831560434 -0.000547156013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.494662449031 -1.288831560434 -0.000547156013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.494662449031 -1.288831560434 -0.000547156013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.494662449031 -1.288831560434 -0.000547156013 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.360363566660 -2.960172381384 0.000479430273 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 1.360363566660 -2.960172381384 0.000479430273 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 1.360363566660 -2.960172381384 0.000479430273 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.360363566660 -2.960172381384 0.000479430273 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.155999899276 -2.429832243824 0.000578100125 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -1.155999899276 -2.429832243824 0.000578100125 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -1.155999899276 -2.429832243824 0.000578100125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.155999899276 -2.429832243824 0.000578100125 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 -4.844841808757 0.000000000000 -0.000820217749 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 O8 Shell 30 SP 3 bf 107 - 110 -4.844841808757 0.000000000000 -0.000820217749 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 O8 Shell 31 SP 1 bf 111 - 114 -4.844841808757 0.000000000000 -0.000820217749 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 -4.844841808757 0.000000000000 -0.000820217749 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 33 S 3 bf 121 - 121 -2.460887399002 4.018401752091 0.000997372673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 34 S 1 bf 122 - 122 -2.460887399002 4.018401752091 0.000997372673 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 S 3 bf 123 - 123 1.847426528390 4.959593571049 0.000994983418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 36 S 1 bf 124 - 124 1.847426528390 4.959593571049 0.000994983418 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 125 - 125 5.331039308425 2.213202178857 -0.001038685332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 126 - 126 5.331039308425 2.213202178857 -0.001038685332 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 5.331039672440 -2.213201629442 -0.001039364020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 5.331039672440 -2.213201629442 -0.001039364020 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 1.847426902887 -4.959593469781 0.000992610829 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 1.847426902887 -4.959593469781 0.000992610829 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 -2.460887309457 -4.018401372093 0.000995154843 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 -2.460887309457 -4.018401372093 0.000995154843 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -345.537394805 A.U. after 15 cycles Convg = 0.7257D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 32 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= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 73.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11004 -10.26348 -10.22164 -10.22151 -10.22123 Alpha occ. eigenvalues -- -10.22068 -10.20943 -10.20943 -1.01114 -0.85051 Alpha occ. eigenvalues -- -0.79252 -0.76277 -0.66791 -0.64581 -0.54650 Alpha occ. eigenvalues -- -0.53600 -0.51530 -0.46248 -0.43744 -0.41597 Alpha occ. eigenvalues -- -0.40737 -0.39931 -0.37497 -0.35459 -0.34629 Alpha occ. eigenvalues -- -0.30274 -0.23770 -0.23431 Alpha virt. eigenvalues -- -0.08013 -0.04987 0.06453 0.10562 0.10732 Alpha virt. eigenvalues -- 0.12893 0.13428 0.17781 0.17795 0.19584 Alpha virt. eigenvalues -- 0.21500 0.27269 0.28924 0.33537 0.35193 Alpha virt. eigenvalues -- 0.38703 0.42285 0.45421 0.48650 0.53730 Alpha virt. eigenvalues -- 0.54670 0.56915 0.57407 0.57531 0.59328 Alpha virt. eigenvalues -- 0.60579 0.61742 0.63924 0.64021 0.67312 Alpha virt. eigenvalues -- 0.69795 0.71061 0.73303 0.80059 0.82868 Alpha virt. eigenvalues -- 0.83652 0.85088 0.86046 0.86878 0.88199 Alpha virt. eigenvalues -- 0.93122 0.96557 0.97297 0.99732 1.00136 Alpha virt. eigenvalues -- 1.00542 1.02301 1.12343 1.13840 1.14133 Alpha virt. eigenvalues -- 1.24261 1.28380 1.29247 1.30509 1.38800 Alpha virt. eigenvalues -- 1.39964 1.44628 1.46987 1.51518 1.53482 Alpha virt. eigenvalues -- 1.54707 1.63487 1.65018 1.74153 1.76791 Alpha virt. eigenvalues -- 1.81758 1.85025 1.87876 1.91570 1.92861 Alpha virt. eigenvalues -- 1.93332 1.98376 1.99814 2.05336 2.06539 Alpha virt. eigenvalues -- 2.09185 2.09447 2.10384 2.18231 2.23535 Alpha virt. eigenvalues -- 2.35928 2.39950 2.39989 2.48831 2.53247 Alpha virt. eigenvalues -- 2.57566 2.60128 2.61908 2.65057 2.69197 Alpha virt. eigenvalues -- 2.74801 2.85167 2.97215 3.14936 3.19841 Alpha virt. eigenvalues -- 3.27731 3.93728 4.02279 4.09529 4.16550 Alpha virt. eigenvalues -- 4.22277 4.35044 4.59498 4.65492 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.11004 -10.26348 -10.22164 -10.22151 -10.22123 1 1 C 1S -0.00005 0.99298 -0.00006 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0.00000 0.00000 0.00000 31 3 C 1S -0.17889 0.02097 -0.02101 -0.00532 -0.09540 32 2S -0.00929 0.00149 -0.00152 0.01090 0.18436 33 2PX -0.00010 -0.00031 0.00028 -0.00669 0.00250 34 2PY 0.00019 -0.00010 0.00016 -0.00414 -0.04266 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00907 -0.00474 0.00545 0.02993 0.12206 37 3PX 0.00047 0.00115 -0.00183 -0.01161 0.00459 38 3PY -0.00371 0.00182 -0.00187 -0.00124 -0.00736 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00121 0.00016 -0.00018 0.00042 0.00410 41 4YY 0.00147 -0.00006 0.00001 0.00019 0.00159 42 4ZZ 0.00156 -0.00007 0.00004 -0.00024 -0.01042 43 4XY 0.00013 -0.00001 0.00002 0.00083 -0.00254 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 0.67907 -0.00036 0.00052 -0.00213 -0.11090 47 2S 0.03448 -0.00008 0.00003 0.00397 0.21493 48 2PX -0.00025 -0.00001 0.00008 -0.00244 -0.03794 49 2PY -0.00025 0.00000 -0.00004 -0.00051 -0.03292 50 2PZ 0.00000 0.00000 0.00000 0.00000 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51 3S 0.50275 52 3PX 0.23966 53 3PY 0.17934 54 3PZ 0.41296 55 4XX 0.00847 56 4YY 0.00313 57 4ZZ -0.02430 58 4XY 0.01426 59 4XZ 0.00212 60 4YZ 0.00542 61 5 C 1S 1.99186 62 2S 0.71541 63 2PX 0.74386 64 2PY 0.77055 65 2PZ 0.55208 66 3S 0.50275 67 3PX 0.23966 68 3PY 0.17934 69 3PZ 0.41296 70 4XX 0.00847 71 4YY 0.00313 72 4ZZ -0.02430 73 4XY 0.01426 74 4XZ 0.00212 75 4YZ 0.00542 76 6 C 1S 1.99188 77 2S 0.71527 78 2PX 0.77301 79 2PY 0.74762 80 2PZ 0.54300 81 3S 0.50523 82 3PX 0.17124 83 3PY 0.24828 84 3PZ 0.41328 85 4XX 0.00342 86 4YY 0.01060 87 4ZZ -0.02460 88 4XY 0.01200 89 4XZ 0.00638 90 4YZ 0.00145 91 7 C 1S 1.99192 92 2S 0.71819 93 2PX 0.77662 94 2PY 0.74228 95 2PZ 0.53637 96 3S 0.55652 97 3PX 0.18653 98 3PY 0.25854 99 3PZ 0.40809 100 4XX 0.00538 101 4YY 0.00490 102 4ZZ -0.02399 103 4XY 0.01534 104 4XZ 0.00473 105 4YZ 0.00159 106 8 O 1S 1.99248 107 2S 0.90435 108 2PX 0.90652 109 2PY 1.13769 110 2PZ 0.81958 111 3S 1.05590 112 3PX 0.44823 113 3PY 0.71061 114 3PZ 0.55245 115 4XX 0.00025 116 4YY -0.01549 117 4ZZ -0.00960 118 4XY 0.00669 119 4XZ 0.00985 120 4YZ 0.00003 121 9 H 1S 0.52939 122 2S 0.31136 123 10 H 1S 0.53363 124 2S 0.31740 125 11 H 1S 0.53380 126 2S 0.31912 127 12 H 1S 0.53380 128 2S 0.31912 129 13 H 1S 0.53363 130 2S 0.31740 131 14 H 1S 0.52939 132 2S 0.31136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.382809 0.376550 -0.003910 -0.008333 -0.008333 -0.003910 2 C 0.376550 5.239581 0.444355 -0.023733 -0.016825 -0.000901 3 C -0.003910 0.444355 4.990263 0.449399 -0.028329 -0.013559 4 C -0.008333 -0.023733 0.449399 4.878840 0.586163 -0.028329 5 C -0.008333 -0.016825 -0.028329 0.586163 4.878840 0.449399 6 C -0.003910 -0.000901 -0.013559 -0.028329 0.449399 4.990263 7 C 0.376550 -0.085024 -0.000901 -0.016825 -0.023733 0.444355 8 O 0.494291 -0.068487 0.007432 -0.000040 -0.000040 0.007432 9 H -0.030134 0.338066 -0.044556 0.005486 -0.000099 -0.000423 10 H 0.004264 -0.034178 0.355551 -0.046355 0.005943 0.000035 11 H -0.000080 0.005868 -0.043012 0.357391 -0.041942 0.005720 12 H -0.000080 -0.000085 0.005720 -0.041942 0.357391 -0.043012 13 H 0.004264 -0.000351 0.000035 0.005943 -0.046355 0.355551 14 H -0.030134 0.008173 -0.000423 -0.000099 0.005486 -0.044556 7 8 9 10 11 12 1 C 0.376550 0.494291 -0.030134 0.004264 -0.000080 -0.000080 2 C -0.085024 -0.068487 0.338066 -0.034178 0.005868 -0.000085 3 C -0.000901 0.007432 -0.044556 0.355551 -0.043012 0.005720 4 C -0.016825 -0.000040 0.005486 -0.046355 0.357391 -0.041942 5 C -0.023733 -0.000040 -0.000099 0.005943 -0.041942 0.357391 6 C 0.444355 0.007432 -0.000423 0.000035 0.005720 -0.043012 7 C 5.239581 -0.068487 0.008173 -0.000351 -0.000085 0.005868 8 O -0.068487 8.143187 0.002197 -0.000080 0.000000 0.000000 9 H 0.008173 0.002197 0.572710 -0.010343 -0.000166 0.000004 10 H -0.000351 -0.000080 -0.010343 0.584183 -0.007449 -0.000193 11 H -0.000085 0.000000 -0.000166 -0.007449 0.585813 -0.008953 12 H 0.005868 0.000000 0.000004 -0.000193 -0.008953 0.585813 13 H -0.034178 -0.000080 0.000004 0.000001 -0.000193 -0.007449 14 H 0.338066 0.002197 -0.000172 0.000004 0.000004 -0.000166 13 14 1 C 0.004264 -0.030134 2 C -0.000351 0.008173 3 C 0.000035 -0.000423 4 C 0.005943 -0.000099 5 C -0.046355 0.005486 6 C 0.355551 -0.044556 7 C -0.034178 0.338066 8 O -0.000080 0.002197 9 H 0.000004 -0.000172 10 H 0.000001 0.000004 11 H -0.000193 0.000004 12 H -0.007449 -0.000166 13 H 0.584183 -0.010343 14 H -0.010343 0.572710 Mulliken atomic charges: 1 1 C 0.446184 2 C -0.183010 3 C -0.118063 4 C -0.117566 5 C -0.117566 6 C -0.118063 7 C -0.183010 8 O -0.519519 9 H 0.159254 10 H 0.148969 11 H 0.147084 12 H 0.147084 13 H 0.148969 14 H 0.159254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446184 2 C -0.023756 3 C 0.030905 4 C 0.029518 5 C 0.029518 6 C 0.030906 7 C -0.023756 8 O -0.519519 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683624 2 C -0.139092 3 C 0.157834 4 C -0.046130 5 C -0.046130 6 C 0.157834 7 C -0.139092 8 O -0.733110 9 H 0.027075 10 H 0.012597 11 H 0.012458 12 H 0.012458 13 H 0.012598 14 H 0.027075 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.683624 2 C -0.112017 3 C 0.170432 4 C -0.033672 5 C -0.033672 6 C 0.170432 7 C -0.112017 8 O -0.733110 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.8160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4328 Y= 0.0000 Z= 0.0009 Tot= 4.4328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6219 YY= -38.2509 ZZ= -47.8836 XY= 0.0000 XZ= -0.0037 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7031 YY= 7.6679 ZZ= -1.9648 XY= 0.0000 XZ= -0.0037 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6279 YYY= 0.0000 ZZZ= -0.0028 XYY= -0.1973 XXY= 0.0000 XXZ= 0.0034 XZZ= -5.9120 YZZ= 0.0000 YYZ= 0.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.6956 YYYY= -384.1500 ZZZZ= -47.0785 XXXY= 0.0000 XXXZ= -0.0282 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0057 ZZZY= 0.0000 XXYY= -164.8754 XXZZ= -122.5106 YYZZ= -85.8641 XXYZ= 0.0000 YYXZ= -0.0008 ZZXY= 0.0000 N-N= 3.211271522128D+02 E-N=-1.445290052072D+03 KE= 3.422727048411D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.11004 29.02713 2 (A)--O -10.26348 15.88574 3 (A)--O -10.22164 15.87298 4 (A)--O -10.22151 15.87847 5 (A)--O -10.22123 15.88121 6 (A)--O -10.22068 15.88869 7 (A)--O -10.20943 15.88011 8 (A)--O -10.20943 15.88026 9 (A)--O -1.01114 2.58564 10 (A)--O -0.85051 1.53777 11 (A)--O -0.79252 1.59291 12 (A)--O -0.76277 1.68060 13 (A)--O -0.66791 1.48855 14 (A)--O -0.64581 1.66325 15 (A)--O -0.54650 1.42156 16 (A)--O -0.53600 1.18857 17 (A)--O -0.51530 1.37112 18 (A)--O -0.46248 1.14426 19 (A)--O -0.43744 1.41682 20 (A)--O -0.41597 1.40926 21 (A)--O -0.40737 1.91275 22 (A)--O -0.39931 1.19424 23 (A)--O -0.37497 1.70008 24 (A)--O -0.35459 1.39052 25 (A)--O -0.34629 1.28731 26 (A)--O -0.30274 1.08387 27 (A)--O -0.23770 2.36245 28 (A)--O -0.23431 1.51026 29 (A)--V -0.08013 1.27966 30 (A)--V -0.04987 1.67779 31 (A)--V 0.06453 0.90624 32 (A)--V 0.10562 1.61027 33 (A)--V 0.10732 0.95419 34 (A)--V 0.12893 1.89553 35 (A)--V 0.13428 1.00659 36 (A)--V 0.17781 1.18686 37 (A)--V 0.17795 1.27333 38 (A)--V 0.19584 1.19072 39 (A)--V 0.21500 1.89177 40 (A)--V 0.27269 1.85638 41 (A)--V 0.28924 1.89719 42 (A)--V 0.33537 1.86567 43 (A)--V 0.35193 1.71543 44 (A)--V 0.38703 1.61087 45 (A)--V 0.42285 2.49108 46 (A)--V 0.45421 1.63323 47 (A)--V 0.48650 1.96718 48 (A)--V 0.53730 2.32782 49 (A)--V 0.54670 2.33638 50 (A)--V 0.56915 2.03211 51 (A)--V 0.57407 2.05597 52 (A)--V 0.57531 2.01675 53 (A)--V 0.59328 2.09972 54 (A)--V 0.60579 1.72531 55 (A)--V 0.61742 1.91108 56 (A)--V 0.63924 2.14360 57 (A)--V 0.64021 2.18343 58 (A)--V 0.67312 3.13263 59 (A)--V 0.69795 2.41153 60 (A)--V 0.71061 2.23754 61 (A)--V 0.73303 2.16392 62 (A)--V 0.80059 2.36644 63 (A)--V 0.82868 2.85921 64 (A)--V 0.83652 2.68792 65 (A)--V 0.85088 2.71262 66 (A)--V 0.86046 2.65736 67 (A)--V 0.86878 2.59602 68 (A)--V 0.88199 2.69865 69 (A)--V 0.93122 2.50897 70 (A)--V 0.96557 2.78561 71 (A)--V 0.97297 2.44408 72 (A)--V 0.99732 2.52781 73 (A)--V 1.00136 2.15046 74 (A)--V 1.00542 2.29004 75 (A)--V 1.02301 3.49843 76 (A)--V 1.12343 2.91268 77 (A)--V 1.13840 2.32250 78 (A)--V 1.14133 2.26053 79 (A)--V 1.24261 2.36701 80 (A)--V 1.28380 2.43052 81 (A)--V 1.29247 2.44782 82 (A)--V 1.30509 2.57885 83 (A)--V 1.38800 2.61761 84 (A)--V 1.39964 2.54607 85 (A)--V 1.44628 2.62192 86 (A)--V 1.46987 2.64601 87 (A)--V 1.51518 2.74251 88 (A)--V 1.53482 2.73373 89 (A)--V 1.54707 2.77864 90 (A)--V 1.63487 3.02855 91 (A)--V 1.65018 2.89952 92 (A)--V 1.74153 3.06401 93 (A)--V 1.76791 3.03915 94 (A)--V 1.81758 2.83709 95 (A)--V 1.85025 3.13611 96 (A)--V 1.87876 3.28468 97 (A)--V 1.91570 3.00242 98 (A)--V 1.92861 3.16039 99 (A)--V 1.93332 3.26706 100 (A)--V 1.98376 3.35584 101 (A)--V 1.99814 3.50515 102 (A)--V 2.05336 3.63510 103 (A)--V 2.06539 3.26548 104 (A)--V 2.09185 3.29332 105 (A)--V 2.09447 3.57645 106 (A)--V 2.10384 3.79979 107 (A)--V 2.18231 3.39298 108 (A)--V 2.23535 3.75267 109 (A)--V 2.35928 3.65046 110 (A)--V 2.39950 3.70889 111 (A)--V 2.39989 3.89663 112 (A)--V 2.48831 4.01592 113 (A)--V 2.53247 4.30735 114 (A)--V 2.57566 4.26215 115 (A)--V 2.60128 3.81492 116 (A)--V 2.61908 4.32453 117 (A)--V 2.65057 4.19791 118 (A)--V 2.69197 4.00913 119 (A)--V 2.74801 4.56303 120 (A)--V 2.85167 4.60188 121 (A)--V 2.97215 5.01230 122 (A)--V 3.14936 4.83348 123 (A)--V 3.19841 5.38083 124 (A)--V 3.27731 5.43261 125 (A)--V 3.93728 10.21377 126 (A)--V 4.02279 10.21001 127 (A)--V 4.09529 10.16971 128 (A)--V 4.16550 10.37470 129 (A)--V 4.22277 10.15844 130 (A)--V 4.35044 10.59253 131 (A)--V 4.59498 10.11208 132 (A)--V 4.65492 10.44658 Total kinetic energy from orbitals= 3.422727048411D+02 Exact polarizability: 107.083 0.000 87.073 -0.005 0.000 25.922 Approx polarizability: 215.977 0.000 142.794 -0.005 0.000 39.335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042246 0.000019389 -0.000048647 2 6 0.000014680 0.000045018 0.000029600 3 6 0.000002703 0.000006733 0.000014537 4 6 -0.000017290 -0.000024548 -0.000016856 5 6 -0.000015422 0.000030104 0.000006582 6 6 0.000001968 -0.000015475 0.000005143 7 6 0.000011240 -0.000053220 -0.000012382 8 8 -0.000033320 -0.000009226 0.000024238 9 1 -0.000009722 -0.000008977 -0.000005896 10 1 -0.000002955 -0.000009944 -0.000002994 11 1 0.000008539 -0.000001724 -0.000001244 12 1 0.000008652 0.000001599 0.000000160 13 1 -0.000002306 0.000009256 0.000005177 14 1 -0.000009013 0.000011015 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053220 RMS 0.000019673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000042( 1) 0.000019( 15) -0.000049( 29) 2 C 0.000015( 2) 0.000045( 16) 0.000030( 30) 3 C 0.000003( 3) 0.000007( 17) 0.000015( 31) 4 C -0.000017( 4) -0.000025( 18) -0.000017( 32) 5 C -0.000015( 5) 0.000030( 19) 0.000007( 33) 6 C 0.000002( 6) -0.000015( 20) 0.000005( 34) 7 C 0.000011( 7) -0.000053( 21) -0.000012( 35) 8 O -0.000033( 8) -0.000009( 22) 0.000024( 36) 9 H -0.000010( 9) -0.000009( 23) -0.000006( 37) 10 H -0.000003( 10) -0.000010( 24) -0.000003( 38) 11 H 0.000009( 11) -0.000002( 25) -0.000001( 39) 12 H 0.000009( 12) 0.000002( 26) 0.000000( 40) 13 H -0.000002( 13) 0.000009( 27) 0.000005( 41) 14 H -0.000009( 14) 0.000011( 28) 0.000003( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000053220 RMS 0.000019673 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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 321.1271522128 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) = -345.534290421 A.U. after 10 cycles Convg = 0.6198D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 73.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10897 -10.26237 -10.22406 -10.22338 -10.22215 Alpha occ. eigenvalues -- -10.22214 -10.20969 -10.20969 -1.00957 -0.85203 Alpha occ. eigenvalues -- -0.79333 -0.76388 -0.66903 -0.64653 -0.54742 Alpha occ. eigenvalues -- -0.53716 -0.51694 -0.46335 -0.43790 -0.41784 Alpha occ. eigenvalues -- -0.40677 -0.39891 -0.37544 -0.35530 -0.34722 Alpha occ. eigenvalues -- -0.30356 -0.23589 -0.23454 Alpha virt. eigenvalues -- -0.08126 -0.04992 0.06066 0.10366 0.10561 Alpha virt. eigenvalues -- 0.12935 0.13248 0.17209 0.17698 0.19669 Alpha virt. eigenvalues -- 0.21414 0.27089 0.29077 0.33394 0.35087 Alpha virt. eigenvalues -- 0.38546 0.42185 0.45407 0.48531 0.53566 Alpha virt. eigenvalues -- 0.54600 0.56822 0.57275 0.57378 0.59251 Alpha virt. eigenvalues -- 0.60324 0.61526 0.63840 0.63900 0.67455 Alpha virt. eigenvalues -- 0.69848 0.70843 0.73351 0.80320 0.82418 Alpha virt. eigenvalues -- 0.83353 0.84884 0.86143 0.86527 0.88373 Alpha virt. eigenvalues -- 0.93207 0.96345 0.97305 0.99566 0.99942 Alpha virt. eigenvalues -- 1.00485 1.02623 1.12468 1.13894 1.14031 Alpha virt. eigenvalues -- 1.24307 1.28362 1.29104 1.30438 1.38707 Alpha virt. eigenvalues -- 1.39877 1.44637 1.46907 1.51391 1.53409 Alpha virt. eigenvalues -- 1.54682 1.63409 1.65006 1.74026 1.76727 Alpha virt. eigenvalues -- 1.81947 1.85016 1.87703 1.91724 1.92860 Alpha virt. eigenvalues -- 1.93255 1.98398 1.99789 2.05280 2.06491 Alpha virt. eigenvalues -- 2.09100 2.09380 2.10326 2.18056 2.23536 Alpha virt. eigenvalues -- 2.35840 2.39882 2.39889 2.48737 2.53178 Alpha virt. eigenvalues -- 2.57420 2.60298 2.61915 2.64943 2.69097 Alpha virt. eigenvalues -- 2.74727 2.85016 2.97484 3.14971 3.19837 Alpha virt. eigenvalues -- 3.27577 3.93897 4.02141 4.09422 4.16482 Alpha virt. eigenvalues -- 4.22193 4.35034 4.59313 4.65536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.386178 0.374328 -0.004068 -0.008382 -0.008382 -0.004068 2 C 0.374328 5.239444 0.443974 -0.023365 -0.016755 -0.000681 3 C -0.004068 0.443974 4.993631 0.448042 -0.027798 -0.013364 4 C -0.008382 -0.023365 0.448042 4.882870 0.586145 -0.027798 5 C -0.008382 -0.016755 -0.027798 0.586145 4.882870 0.448042 6 C -0.004068 -0.000681 -0.013364 -0.027798 0.448042 4.993631 7 C 0.374328 -0.087074 -0.000681 -0.016755 -0.023365 0.443975 8 O 0.494618 -0.068030 0.007408 -0.000040 -0.000040 0.007408 9 H -0.028963 0.338977 -0.044399 0.005466 -0.000097 -0.000417 10 H 0.004233 -0.033340 0.354941 -0.047578 0.006019 0.000032 11 H -0.000079 0.005933 -0.043584 0.355819 -0.043475 0.005816 12 H -0.000079 -0.000093 0.005816 -0.043475 0.355819 -0.043584 13 H 0.004232 -0.000351 0.000032 0.006019 -0.047578 0.354941 14 H -0.028963 0.008098 -0.000417 -0.000097 0.005466 -0.044399 7 8 9 10 11 12 1 C 0.374328 0.494618 -0.028963 0.004233 -0.000079 -0.000079 2 C -0.087074 -0.068030 0.338977 -0.033340 0.005933 -0.000093 3 C -0.000681 0.007408 -0.044399 0.354941 -0.043584 0.005816 4 C -0.016755 -0.000040 0.005466 -0.047578 0.355819 -0.043475 5 C -0.023365 -0.000040 -0.000097 0.006019 -0.043475 0.355819 6 C 0.443975 0.007408 -0.000417 0.000032 0.005816 -0.043584 7 C 5.239444 -0.068030 0.008098 -0.000351 -0.000093 0.005933 8 O -0.068030 8.129464 0.002100 -0.000081 0.000000 0.000000 9 H 0.008098 0.002100 0.563949 -0.010276 -0.000168 0.000004 10 H -0.000351 -0.000081 -0.010276 0.588418 -0.007599 -0.000198 11 H -0.000093 0.000000 -0.000168 -0.007599 0.600252 -0.009299 12 H 0.005933 0.000000 0.000004 -0.000198 -0.009299 0.600252 13 H -0.033340 -0.000081 0.000004 0.000001 -0.000198 -0.007599 14 H 0.338977 0.002100 -0.000166 0.000004 0.000004 -0.000168 13 14 1 C 0.004232 -0.028963 2 C -0.000351 0.008098 3 C 0.000032 -0.000417 4 C 0.006019 -0.000097 5 C -0.047578 0.005466 6 C 0.354941 -0.044399 7 C -0.033340 0.338977 8 O -0.000081 0.002100 9 H 0.000004 -0.000166 10 H 0.000001 0.000004 11 H -0.000198 0.000004 12 H -0.007599 -0.000168 13 H 0.588418 -0.010276 14 H -0.010276 0.563949 Mulliken atomic charges: 1 1 C 0.445069 2 C -0.181066 3 C -0.119533 4 C -0.116871 5 C -0.116871 6 C -0.119533 7 C -0.181066 8 O -0.506797 9 H 0.165887 10 H 0.145775 11 H 0.136672 12 H 0.136672 13 H 0.145776 14 H 0.165887 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.445069 2 C -0.015179 3 C 0.026242 4 C 0.019801 5 C 0.019801 6 C 0.026242 7 C -0.015179 8 O -0.506797 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.674409 2 C -0.132576 3 C 0.148256 4 C -0.043237 5 C -0.043237 6 C 0.148256 7 C -0.132576 8 O -0.710652 9 H 0.032388 10 H 0.009676 11 H 0.003614 12 H 0.003614 13 H 0.009676 14 H 0.032387 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.674409 2 C -0.100188 3 C 0.157932 4 C -0.039623 5 C -0.039623 6 C 0.157932 7 C -0.100189 8 O -0.710652 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.9664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9181 Y= 0.0000 Z= 0.0009 Tot= 3.9181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7301 YY= -38.3311 ZZ= -47.8974 XY= 0.0000 XZ= -0.0036 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7439 YY= 7.6551 ZZ= -1.9112 XY= 0.0000 XZ= -0.0036 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.8629 YYY= 0.0000 ZZZ= -0.0028 XYY= -1.2075 XXY= 0.0000 XXZ= 0.0035 XZZ= -6.1988 YZZ= 0.0000 YYZ= 0.0046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -720.5476 YYYY= -384.7261 ZZZZ= -47.1118 XXXY= 0.0000 XXXZ= -0.0268 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0058 ZZZY= 0.0000 XXYY= -165.5931 XXZZ= -122.6214 YYZZ= -85.9281 XXYZ= 0.0000 YYXZ= -0.0009 ZZXY= 0.0000 N-N= 3.211271522128D+02 E-N=-1.445251611522D+03 KE= 3.422715047558D+02 Exact polarizability: 107.238 0.000 87.034 -0.005 0.000 25.931 Approx polarizability: 216.503 0.000 142.558 -0.005 0.000 39.358 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002599643 0.000000043 0.000030862 2 6 0.000483400 0.000763858 -0.000013587 3 6 -0.000463116 0.000179941 -0.000010706 4 6 -0.000080460 -0.000597887 0.000011790 5 6 -0.000080459 0.000597867 0.000011816 6 6 -0.000463142 -0.000179820 -0.000010835 7 6 0.000483268 -0.000763933 -0.000013730 8 8 0.002539254 -0.000000033 -0.000010601 9 1 -0.000012209 -0.000057794 0.000005556 10 1 -0.000075215 0.000082149 -0.000000114 11 1 0.000177830 0.000128498 -0.000003029 12 1 0.000177838 -0.000128498 -0.000003009 13 1 -0.000075198 -0.000082211 -0.000000050 14 1 -0.000012149 0.000057820 0.000005638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599643 RMS 0.000620904 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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 321.1271522128 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) = -345.540881580 A.U. after 10 cycles Convg = 0.5991D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 73.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11114 -10.26459 -10.22076 -10.22076 -10.21882 Alpha occ. eigenvalues -- -10.21813 -10.20920 -10.20920 -1.01274 -0.84904 Alpha occ. eigenvalues -- -0.79175 -0.76166 -0.66683 -0.64510 -0.54560 Alpha occ. eigenvalues -- -0.53493 -0.51367 -0.46164 -0.43699 -0.41416 Alpha occ. eigenvalues -- -0.40816 -0.39982 -0.37428 -0.35380 -0.34532 Alpha occ. eigenvalues -- -0.30195 -0.23953 -0.23409 Alpha virt. eigenvalues -- -0.07902 -0.04982 0.06807 0.10758 0.10879 Alpha virt. eigenvalues -- 0.12851 0.13596 0.17930 0.18321 0.19547 Alpha virt. eigenvalues -- 0.21583 0.27446 0.28767 0.33683 0.35298 Alpha virt. eigenvalues -- 0.38858 0.42385 0.45436 0.48761 0.53883 Alpha virt. eigenvalues -- 0.54738 0.57002 0.57539 0.57688 0.59399 Alpha virt. eigenvalues -- 0.60840 0.61962 0.64010 0.64137 0.67171 Alpha virt. eigenvalues -- 0.69744 0.71285 0.73257 0.79786 0.83293 Alpha virt. eigenvalues -- 0.83929 0.85267 0.85996 0.87251 0.88024 Alpha virt. eigenvalues -- 0.93023 0.96754 0.97303 0.99882 1.00332 Alpha virt. eigenvalues -- 1.00622 1.01976 1.12192 1.13787 1.14258 Alpha virt. eigenvalues -- 1.24223 1.28396 1.29387 1.30580 1.38894 Alpha virt. eigenvalues -- 1.40039 1.44625 1.47064 1.51646 1.53556 Alpha virt. eigenvalues -- 1.54731 1.63563 1.65028 1.74278 1.76855 Alpha virt. eigenvalues -- 1.81568 1.85028 1.88048 1.91415 1.92859 Alpha virt. eigenvalues -- 1.93407 1.98353 1.99838 2.05395 2.06584 Alpha virt. eigenvalues -- 2.09269 2.09511 2.10443 2.18406 2.23534 Alpha virt. eigenvalues -- 2.36013 2.40017 2.40088 2.48922 2.53315 Alpha virt. eigenvalues -- 2.57711 2.59958 2.61900 2.65170 2.69295 Alpha virt. eigenvalues -- 2.74875 2.85316 2.96944 3.14901 3.19844 Alpha virt. eigenvalues -- 3.27884 3.93556 4.02413 4.09633 4.16618 Alpha virt. eigenvalues -- 4.22359 4.35053 4.59683 4.65449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379726 0.378786 -0.003749 -0.008286 -0.008286 -0.003749 2 C 0.378786 5.239835 0.444579 -0.024105 -0.016889 -0.001129 3 C -0.003749 0.444579 4.987141 0.450686 -0.028857 -0.013749 4 C -0.008286 -0.024105 0.450686 4.875081 0.586135 -0.028857 5 C -0.008286 -0.016889 -0.028857 0.586135 4.875081 0.450686 6 C -0.003749 -0.001129 -0.013749 -0.028857 0.450686 4.987141 7 C 0.378786 -0.082974 -0.001129 -0.016889 -0.024105 0.444579 8 O 0.493793 -0.068940 0.007457 -0.000040 -0.000040 0.007457 9 H -0.031339 0.337071 -0.044704 0.005506 -0.000101 -0.000430 10 H 0.004294 -0.035000 0.356136 -0.045147 0.005869 0.000038 11 H -0.000080 0.005804 -0.042433 0.358747 -0.040459 0.005626 12 H -0.000080 -0.000077 0.005626 -0.040459 0.358747 -0.042433 13 H 0.004294 -0.000351 0.000038 0.005869 -0.045147 0.356136 14 H -0.031339 0.008248 -0.000430 -0.000101 0.005506 -0.044704 7 8 9 10 11 12 1 C 0.378786 0.493793 -0.031339 0.004294 -0.000080 -0.000080 2 C -0.082974 -0.068940 0.337071 -0.035000 0.005804 -0.000077 3 C -0.001129 0.007457 -0.044704 0.356136 -0.042433 0.005626 4 C -0.016889 -0.000040 0.005506 -0.045147 0.358747 -0.040459 5 C -0.024105 -0.000040 -0.000101 0.005869 -0.040459 0.358747 6 C 0.444579 0.007457 -0.000430 0.000038 0.005626 -0.042433 7 C 5.239835 -0.068940 0.008248 -0.000351 -0.000077 0.005804 8 O -0.068940 8.157040 0.002292 -0.000080 0.000000 0.000000 9 H 0.008248 0.002292 0.581630 -0.010412 -0.000164 0.000004 10 H -0.000351 -0.000080 -0.010412 0.579984 -0.007303 -0.000188 11 H -0.000077 0.000000 -0.000164 -0.007303 0.571770 -0.008621 12 H 0.005804 0.000000 0.000004 -0.000188 -0.008621 0.571770 13 H -0.035000 -0.000080 0.000004 0.000001 -0.000188 -0.007303 14 H 0.337071 0.002292 -0.000178 0.000004 0.000004 -0.000164 13 14 1 C 0.004294 -0.031339 2 C -0.000351 0.008248 3 C 0.000038 -0.000430 4 C 0.005869 -0.000101 5 C -0.045147 0.005506 6 C 0.356136 -0.044704 7 C -0.035000 0.337071 8 O -0.000080 0.002292 9 H 0.000004 -0.000178 10 H 0.000001 0.000004 11 H -0.000188 0.000004 12 H -0.007303 -0.000164 13 H 0.579984 -0.010412 14 H -0.010412 0.581630 Mulliken atomic charges: 1 1 C 0.447228 2 C -0.184859 3 C -0.116611 4 C -0.118140 5 C -0.118140 6 C -0.116611 7 C -0.184859 8 O -0.532212 9 H 0.152573 10 H 0.152154 11 H 0.157374 12 H 0.157374 13 H 0.152154 14 H 0.152573 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447228 2 C -0.032286 3 C 0.035543 4 C 0.039234 5 C 0.039234 6 C 0.035543 7 C -0.032286 8 O -0.532212 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.692690 2 C -0.145364 3 C 0.167052 4 C -0.048790 5 C -0.048790 6 C 0.167052 7 C -0.145364 8 O -0.755518 9 H 0.021738 10 H 0.015543 11 H 0.021234 12 H 0.021234 13 H 0.015543 14 H 0.021738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.692690 2 C -0.123626 3 C 0.182595 4 C -0.027555 5 C -0.027555 6 C 0.182595 7 C -0.123626 8 O -0.755518 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.6705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9467 Y= 0.0000 Z= 0.0009 Tot= 4.9467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.5179 YY= -38.1725 ZZ= -47.8702 XY= 0.0000 XZ= -0.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6644 YY= 7.6810 ZZ= -2.0167 XY= 0.0000 XZ= -0.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.3781 YYY= 0.0000 ZZZ= -0.0029 XYY= 0.8093 XXY= 0.0000 XXZ= 0.0033 XZZ= -5.6256 YZZ= 0.0000 YYZ= 0.0045 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -716.9199 YYYY= -383.5924 ZZZZ= -47.0463 XXXY= 0.0000 XXXZ= -0.0296 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0055 ZZZY= 0.0000 XXYY= -164.1769 XXZZ= -122.4032 YYZZ= -85.8018 XXYZ= 0.0000 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 3.211271522128D+02 E-N=-1.445328134114D+03 KE= 3.422738864040D+02 Exact polarizability: 106.924 0.000 87.114 -0.005 0.000 25.912 Approx polarizability: 215.444 0.000 143.059 -0.005 0.000 39.313 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002775001 0.000000043 0.000032851 2 6 -0.000495452 -0.000897293 -0.000013910 3 6 0.000493332 -0.000196755 -0.000010818 4 6 0.000042631 0.000681331 0.000011612 5 6 0.000042632 -0.000681351 0.000011638 6 6 0.000493306 0.000196877 -0.000010949 7 6 -0.000495584 0.000897218 -0.000014051 8 8 -0.002715998 -0.000000033 -0.000011299 9 1 -0.000017193 0.000088446 0.000005185 10 1 0.000075649 -0.000058431 -0.000000007 11 1 -0.000128432 -0.000113453 -0.000002798 12 1 -0.000128424 0.000113453 -0.000002779 13 1 0.000075666 0.000058369 0.000000059 14 1 -0.000017134 -0.000088420 0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775001 RMS 0.000668513 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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 321.1271522195 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) = -345.537550272 A.U. after 10 cycles Convg = 0.6607D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 73.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11004 -10.26349 -10.22376 -10.22151 -10.22068 Alpha occ. eigenvalues -- -10.21916 -10.21101 -10.20788 -1.01115 -0.85056 Alpha occ. eigenvalues -- -0.79253 -0.76277 -0.66794 -0.64582 -0.54651 Alpha occ. eigenvalues -- -0.53604 -0.51535 -0.46249 -0.43745 -0.41605 Alpha occ. eigenvalues -- -0.40735 -0.39934 -0.37493 -0.35453 -0.34632 Alpha occ. eigenvalues -- -0.30273 -0.23770 -0.23431 Alpha virt. eigenvalues -- -0.08015 -0.04988 0.06403 0.10557 0.10749 Alpha virt. eigenvalues -- 0.12898 0.13424 0.17613 0.17836 0.19734 Alpha virt. eigenvalues -- 0.21499 0.27263 0.28926 0.33539 0.35192 Alpha virt. eigenvalues -- 0.38704 0.42283 0.45421 0.48644 0.53721 Alpha virt. eigenvalues -- 0.54667 0.56912 0.57406 0.57528 0.59338 Alpha virt. eigenvalues -- 0.60545 0.61779 0.63909 0.64034 0.67313 Alpha virt. eigenvalues -- 0.69795 0.71057 0.73313 0.80050 0.82768 Alpha virt. eigenvalues -- 0.83708 0.85082 0.85996 0.86939 0.88238 Alpha virt. eigenvalues -- 0.93116 0.96551 0.97302 0.99701 1.00167 Alpha virt. eigenvalues -- 1.00547 1.02300 1.12344 1.13818 1.14153 Alpha virt. eigenvalues -- 1.24263 1.28372 1.29252 1.30511 1.38800 Alpha virt. eigenvalues -- 1.39960 1.44626 1.46986 1.51520 1.53483 Alpha virt. eigenvalues -- 1.54705 1.63487 1.65017 1.74150 1.76793 Alpha virt. eigenvalues -- 1.81758 1.85024 1.87870 1.91569 1.92860 Alpha virt. eigenvalues -- 1.93333 1.98375 1.99816 2.05336 2.06536 Alpha virt. eigenvalues -- 2.09184 2.09446 2.10384 2.18232 2.23535 Alpha virt. eigenvalues -- 2.35927 2.39949 2.39988 2.48829 2.53246 Alpha virt. eigenvalues -- 2.57565 2.60128 2.61906 2.65058 2.69196 Alpha virt. eigenvalues -- 2.74800 2.85167 2.97214 3.14936 3.19838 Alpha virt. eigenvalues -- 3.27732 3.93727 4.02275 4.09530 4.16548 Alpha virt. eigenvalues -- 4.22276 4.35043 4.59497 4.65493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.382917 0.375651 -0.003731 -0.008116 -0.008552 -0.004090 2 C 0.375651 5.245479 0.442773 -0.023629 -0.016663 -0.000948 3 C -0.003731 0.442773 4.994073 0.449226 -0.027902 -0.013558 4 C -0.008116 -0.023629 0.449226 4.882972 0.586029 -0.028760 5 C -0.008552 -0.016663 -0.027902 0.586029 4.874981 0.449579 6 C -0.004090 -0.000948 -0.013558 -0.028760 0.449579 4.986726 7 C 0.377305 -0.085008 -0.000870 -0.016978 -0.023842 0.445857 8 O 0.494285 -0.068561 0.007461 -0.000037 -0.000043 0.007403 9 H -0.029765 0.335530 -0.045769 0.005564 -0.000101 -0.000436 10 H 0.004329 -0.035191 0.353637 -0.047243 0.005995 0.000039 11 H -0.000085 0.005941 -0.044343 0.356576 -0.041464 0.005721 12 H -0.000074 -0.000084 0.005718 -0.042400 0.358148 -0.041705 13 H 0.004199 -0.000340 0.000031 0.005892 -0.045476 0.357221 14 H -0.030465 0.008054 -0.000411 -0.000097 0.005410 -0.043373 7 8 9 10 11 12 1 C 0.377305 0.494285 -0.029765 0.004329 -0.000085 -0.000074 2 C -0.085008 -0.068561 0.335530 -0.035191 0.005941 -0.000084 3 C -0.000870 0.007461 -0.045769 0.353637 -0.044343 0.005718 4 C -0.016978 -0.000037 0.005564 -0.047243 0.356576 -0.042400 5 C -0.023842 -0.000043 -0.000101 0.005995 -0.041464 0.358148 6 C 0.445857 0.007403 -0.000436 0.000039 0.005721 -0.041705 7 C 5.234063 -0.068425 0.008295 -0.000362 -0.000085 0.005796 8 O -0.068425 8.143192 0.002499 -0.000084 0.000000 0.000000 9 H 0.008295 0.002499 0.584761 -0.010733 -0.000171 0.000004 10 H -0.000362 -0.000084 -0.010733 0.599115 -0.007615 -0.000195 11 H -0.000085 0.000000 -0.000171 -0.007615 0.592833 -0.008953 12 H 0.005796 0.000000 0.000004 -0.000195 -0.008953 0.578878 13 H -0.033190 -0.000077 0.000004 0.000001 -0.000191 -0.007288 14 H 0.340385 0.001902 -0.000172 0.000004 0.000004 -0.000161 13 14 1 C 0.004199 -0.030465 2 C -0.000340 0.008054 3 C 0.000031 -0.000411 4 C 0.005892 -0.000097 5 C -0.045476 0.005410 6 C 0.357221 -0.043373 7 C -0.033190 0.340385 8 O -0.000077 0.001902 9 H 0.000004 -0.000172 10 H 0.000001 0.000004 11 H -0.000191 0.000004 12 H -0.007288 -0.000161 13 H 0.569682 -0.009971 14 H -0.009971 0.560960 Mulliken atomic charges: 1 1 C 0.446192 2 C -0.183005 3 C -0.116335 4 C -0.118996 5 C -0.116099 6 C -0.119678 7 C -0.182942 8 O -0.519515 9 H 0.150489 10 H 0.138302 11 H 0.141833 12 H 0.152316 13 H 0.159505 14 H 0.167932 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446192 2 C -0.032516 3 C 0.021967 4 C 0.022836 5 C 0.036218 6 C 0.039827 7 C -0.015010 8 O -0.519515 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683638 2 C -0.140639 3 C 0.165267 4 C -0.063033 5 C -0.029109 6 C 0.150331 7 C -0.137478 8 O -0.733146 9 H 0.020133 10 H 0.003622 11 H 0.008025 12 H 0.016905 13 H 0.021507 14 H 0.033978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.683638 2 C -0.120506 3 C 0.168889 4 C -0.055008 5 C -0.012205 6 C 0.171838 7 C -0.103501 8 O -0.733146 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4329 Y= -0.4182 Z= 0.0009 Tot= 4.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6225 YY= -38.2542 ZZ= -47.8838 XY= -0.1603 XZ= -0.0037 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7024 YY= 7.6660 ZZ= -1.9636 XY= -0.1603 XZ= -0.0037 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6282 YYY= -2.6210 ZZZ= -0.0028 XYY= -0.1988 XXY= -1.0802 XXZ= 0.0034 XZZ= -5.9120 YZZ= -0.2355 YYZ= 0.0046 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.7007 YYYY= -384.1959 ZZZZ= -47.0789 XXXY= -1.1219 XXXZ= -0.0282 YYYX= -0.9147 YYYZ= -0.0011 ZZZX= 0.0057 ZZZY= -0.0001 XXYY= -164.8860 XXZZ= -122.5115 YYZZ= -85.8662 XXYZ= 0.0000 YYXZ= -0.0008 ZZXY= -0.1038 N-N= 3.211271522195D+02 E-N=-1.445289733453D+03 KE= 3.422727127945D+02 Exact polarizability: 107.086 -0.040 87.078 -0.005 0.000 25.922 Approx polarizability: 215.997 -0.213 142.813 -0.005 0.000 39.336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054427 -0.000655768 0.000031836 2 6 0.000233390 0.000042499 -0.000013579 3 6 -0.000084361 -0.000568333 -0.000011122 4 6 0.000050500 0.000232893 0.000011709 5 6 -0.000096682 0.000111417 0.000011720 6 6 0.000120712 -0.000525950 -0.000010555 7 6 -0.000231266 0.000156216 -0.000014040 8 8 -0.000042360 0.000774233 -0.000010943 9 1 -0.000135271 0.000059039 0.000005406 10 1 0.000083895 0.000229930 0.000000012 11 1 0.000110055 -0.000015160 -0.000002818 12 1 -0.000088062 -0.000029070 -0.000002983 13 1 -0.000082288 0.000172317 -0.000000062 14 1 0.000107309 0.000015736 0.000005420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774233 RMS 0.000219372 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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 321.1271522061 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) = -345.537550272 A.U. after 10 cycles Convg = 0.6607D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 73.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11004 -10.26349 -10.22376 -10.22151 -10.22068 Alpha occ. eigenvalues -- -10.21916 -10.21101 -10.20788 -1.01115 -0.85056 Alpha occ. eigenvalues -- -0.79253 -0.76277 -0.66794 -0.64582 -0.54651 Alpha occ. eigenvalues -- -0.53604 -0.51535 -0.46249 -0.43745 -0.41605 Alpha occ. eigenvalues -- -0.40735 -0.39934 -0.37493 -0.35453 -0.34632 Alpha occ. eigenvalues -- -0.30273 -0.23770 -0.23431 Alpha virt. eigenvalues -- -0.08015 -0.04988 0.06403 0.10557 0.10749 Alpha virt. eigenvalues -- 0.12898 0.13424 0.17613 0.17836 0.19734 Alpha virt. eigenvalues -- 0.21499 0.27263 0.28926 0.33539 0.35192 Alpha virt. eigenvalues -- 0.38704 0.42283 0.45421 0.48644 0.53721 Alpha virt. eigenvalues -- 0.54667 0.56912 0.57406 0.57528 0.59338 Alpha virt. eigenvalues -- 0.60545 0.61779 0.63909 0.64034 0.67313 Alpha virt. eigenvalues -- 0.69795 0.71057 0.73313 0.80050 0.82768 Alpha virt. eigenvalues -- 0.83708 0.85082 0.85996 0.86939 0.88238 Alpha virt. eigenvalues -- 0.93116 0.96551 0.97302 0.99701 1.00167 Alpha virt. eigenvalues -- 1.00547 1.02300 1.12344 1.13818 1.14153 Alpha virt. eigenvalues -- 1.24263 1.28372 1.29252 1.30511 1.38800 Alpha virt. eigenvalues -- 1.39960 1.44626 1.46986 1.51520 1.53483 Alpha virt. eigenvalues -- 1.54705 1.63487 1.65017 1.74150 1.76793 Alpha virt. eigenvalues -- 1.81758 1.85024 1.87870 1.91569 1.92860 Alpha virt. eigenvalues -- 1.93333 1.98375 1.99816 2.05336 2.06536 Alpha virt. eigenvalues -- 2.09184 2.09446 2.10384 2.18232 2.23535 Alpha virt. eigenvalues -- 2.35927 2.39949 2.39988 2.48829 2.53246 Alpha virt. eigenvalues -- 2.57565 2.60128 2.61906 2.65058 2.69196 Alpha virt. eigenvalues -- 2.74800 2.85167 2.97214 3.14936 3.19838 Alpha virt. eigenvalues -- 3.27732 3.93727 4.02275 4.09530 4.16548 Alpha virt. eigenvalues -- 4.22276 4.35043 4.59497 4.65493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.382917 0.377305 -0.004090 -0.008552 -0.008116 -0.003731 2 C 0.377305 5.234063 0.445857 -0.023842 -0.016978 -0.000870 3 C -0.004090 0.445857 4.986726 0.449579 -0.028760 -0.013558 4 C -0.008552 -0.023842 0.449579 4.874981 0.586029 -0.027902 5 C -0.008116 -0.016978 -0.028760 0.586029 4.882972 0.449226 6 C -0.003731 -0.000870 -0.013558 -0.027902 0.449226 4.994073 7 C 0.375651 -0.085008 -0.000948 -0.016663 -0.023629 0.442773 8 O 0.494285 -0.068425 0.007403 -0.000043 -0.000037 0.007461 9 H -0.030465 0.340385 -0.043373 0.005410 -0.000097 -0.000411 10 H 0.004199 -0.033190 0.357221 -0.045476 0.005892 0.000031 11 H -0.000074 0.005796 -0.041705 0.358148 -0.042400 0.005718 12 H -0.000085 -0.000085 0.005721 -0.041464 0.356576 -0.044343 13 H 0.004329 -0.000362 0.000039 0.005995 -0.047243 0.353637 14 H -0.029765 0.008295 -0.000436 -0.000101 0.005564 -0.045769 7 8 9 10 11 12 1 C 0.375651 0.494285 -0.030465 0.004199 -0.000074 -0.000085 2 C -0.085008 -0.068425 0.340385 -0.033190 0.005796 -0.000085 3 C -0.000948 0.007403 -0.043373 0.357221 -0.041705 0.005721 4 C -0.016663 -0.000043 0.005410 -0.045476 0.358148 -0.041464 5 C -0.023629 -0.000037 -0.000097 0.005892 -0.042400 0.356576 6 C 0.442773 0.007461 -0.000411 0.000031 0.005718 -0.044343 7 C 5.245479 -0.068561 0.008054 -0.000340 -0.000084 0.005941 8 O -0.068561 8.143192 0.001902 -0.000077 0.000000 0.000000 9 H 0.008054 0.001902 0.560960 -0.009971 -0.000161 0.000004 10 H -0.000340 -0.000077 -0.009971 0.569682 -0.007288 -0.000191 11 H -0.000084 0.000000 -0.000161 -0.007288 0.578878 -0.008953 12 H 0.005941 0.000000 0.000004 -0.000191 -0.008953 0.592833 13 H -0.035191 -0.000084 0.000004 0.000001 -0.000195 -0.007615 14 H 0.335530 0.002499 -0.000172 0.000004 0.000004 -0.000171 13 14 1 C 0.004329 -0.029765 2 C -0.000362 0.008295 3 C 0.000039 -0.000436 4 C 0.005995 -0.000101 5 C -0.047243 0.005564 6 C 0.353637 -0.045769 7 C -0.035191 0.335530 8 O -0.000084 0.002499 9 H 0.000004 -0.000172 10 H 0.000001 0.000004 11 H -0.000195 0.000004 12 H -0.007615 -0.000171 13 H 0.599115 -0.010733 14 H -0.010733 0.584761 Mulliken atomic charges: 1 1 C 0.446192 2 C -0.182942 3 C -0.119678 4 C -0.116099 5 C -0.118996 6 C -0.116335 7 C -0.183005 8 O -0.519515 9 H 0.167932 10 H 0.159505 11 H 0.152316 12 H 0.141833 13 H 0.138302 14 H 0.150489 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446192 2 C -0.015010 3 C 0.039827 4 C 0.036218 5 C 0.022836 6 C 0.021967 7 C -0.032516 8 O -0.519515 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683638 2 C -0.137478 3 C 0.150331 4 C -0.029109 5 C -0.063033 6 C 0.165267 7 C -0.140639 8 O -0.733146 9 H 0.033978 10 H 0.021507 11 H 0.016905 12 H 0.008025 13 H 0.003622 14 H 0.020133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.683638 2 C -0.103501 3 C 0.171838 4 C -0.012205 5 C -0.055008 6 C 0.168889 7 C -0.120506 8 O -0.733146 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4329 Y= 0.4182 Z= 0.0009 Tot= 4.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6225 YY= -38.2542 ZZ= -47.8838 XY= 0.1603 XZ= -0.0037 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7024 YY= 7.6660 ZZ= -1.9636 XY= 0.1603 XZ= -0.0037 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6282 YYY= 2.6210 ZZZ= -0.0028 XYY= -0.1988 XXY= 1.0802 XXZ= 0.0034 XZZ= -5.9120 YZZ= 0.2355 YYZ= 0.0046 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.7007 YYYY= -384.1959 ZZZZ= -47.0789 XXXY= 1.1219 XXXZ= -0.0282 YYYX= 0.9147 YYYZ= 0.0011 ZZZX= 0.0057 ZZZY= 0.0002 XXYY= -164.8860 XXZZ= -122.5115 YYZZ= -85.8662 XXYZ= 0.0000 YYXZ= -0.0008 ZZXY= 0.1038 N-N= 3.211271522061D+02 E-N=-1.445289733444D+03 KE= 3.422727127945D+02 Exact polarizability: 107.086 0.040 87.078 -0.005 0.000 25.922 Approx polarizability: 215.997 0.213 142.813 -0.005 0.000 39.336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054427 0.000655853 0.000031836 2 6 -0.000231134 -0.000156291 -0.000013897 3 6 0.000120738 0.000526072 -0.000010424 4 6 -0.000096683 -0.000111436 0.000011693 5 6 0.000050501 -0.000232913 0.000011736 6 6 -0.000084386 0.000568454 -0.000011252 7 6 0.000233258 -0.000042574 -0.000013720 8 8 -0.000042360 -0.000774299 -0.000010943 9 1 0.000107250 -0.000015710 0.000005337 10 1 -0.000082305 -0.000172380 -0.000000128 11 1 -0.000088069 0.000029070 -0.000003002 12 1 0.000110063 0.000015160 -0.000002798 13 1 0.000083912 -0.000229992 0.000000076 14 1 -0.000135212 -0.000059013 0.000005487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774299 RMS 0.000219396 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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 321.1271522128 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) = -345.537440433 A.U. after 8 cycles Convg = 0.7908D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 73.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11004 -10.26349 -10.22164 -10.22151 -10.22124 Alpha occ. eigenvalues -- -10.22068 -10.20944 -10.20943 -1.01115 -0.85051 Alpha occ. eigenvalues -- -0.79253 -0.76277 -0.66792 -0.64581 -0.54650 Alpha occ. eigenvalues -- -0.53600 -0.51530 -0.46249 -0.43744 -0.41597 Alpha occ. eigenvalues -- -0.40738 -0.39931 -0.37497 -0.35460 -0.34629 Alpha occ. eigenvalues -- -0.30274 -0.23770 -0.23432 Alpha virt. eigenvalues -- -0.08013 -0.04987 0.06453 0.10562 0.10732 Alpha virt. eigenvalues -- 0.12893 0.13428 0.17781 0.17795 0.19583 Alpha virt. eigenvalues -- 0.21500 0.27269 0.28923 0.33537 0.35193 Alpha virt. eigenvalues -- 0.38703 0.42284 0.45416 0.48654 0.53730 Alpha virt. eigenvalues -- 0.54669 0.56910 0.57368 0.57565 0.59328 Alpha virt. eigenvalues -- 0.60584 0.61745 0.63925 0.64021 0.67312 Alpha virt. eigenvalues -- 0.69795 0.71061 0.73302 0.80059 0.82868 Alpha virt. eigenvalues -- 0.83652 0.85088 0.86046 0.86878 0.88198 Alpha virt. eigenvalues -- 0.93122 0.96557 0.97297 0.99732 1.00135 Alpha virt. eigenvalues -- 1.00543 1.02302 1.12343 1.13840 1.14134 Alpha virt. eigenvalues -- 1.24261 1.28380 1.29247 1.30509 1.38800 Alpha virt. eigenvalues -- 1.39964 1.44628 1.46987 1.51519 1.53482 Alpha virt. eigenvalues -- 1.54706 1.63487 1.65018 1.74153 1.76791 Alpha virt. eigenvalues -- 1.81758 1.85025 1.87876 1.91570 1.92861 Alpha virt. eigenvalues -- 1.93332 1.98376 1.99814 2.05336 2.06538 Alpha virt. eigenvalues -- 2.09185 2.09446 2.10384 2.18231 2.23535 Alpha virt. eigenvalues -- 2.35927 2.39950 2.39989 2.48831 2.53247 Alpha virt. eigenvalues -- 2.57566 2.60128 2.61908 2.65057 2.69197 Alpha virt. eigenvalues -- 2.74801 2.85167 2.97215 3.14936 3.19841 Alpha virt. eigenvalues -- 3.27731 3.93728 4.02279 4.09529 4.16550 Alpha virt. eigenvalues -- 4.22276 4.35043 4.59498 4.65492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.382922 0.376527 -0.003909 -0.008332 -0.008332 -0.003909 2 C 0.376527 5.239638 0.444327 -0.023735 -0.016825 -0.000904 3 C -0.003909 0.444327 4.990313 0.449387 -0.028331 -0.013558 4 C -0.008332 -0.023735 0.449387 4.878865 0.586155 -0.028331 5 C -0.008332 -0.016825 -0.028331 0.586155 4.878865 0.449387 6 C -0.003909 -0.000904 -0.013558 -0.028331 0.449387 4.990313 7 C 0.376527 -0.085021 -0.000904 -0.016825 -0.023735 0.444327 8 O 0.494216 -0.068482 0.007433 -0.000040 -0.000040 0.007433 9 H -0.030131 0.338064 -0.044560 0.005486 -0.000099 -0.000423 10 H 0.004264 -0.034180 0.355552 -0.046356 0.005943 0.000035 11 H -0.000080 0.005868 -0.043013 0.357392 -0.041943 0.005720 12 H -0.000080 -0.000085 0.005720 -0.041943 0.357392 -0.043013 13 H 0.004264 -0.000351 0.000035 0.005943 -0.046356 0.355552 14 H -0.030131 0.008173 -0.000423 -0.000099 0.005486 -0.044560 7 8 9 10 11 12 1 C 0.376527 0.494216 -0.030131 0.004264 -0.000080 -0.000080 2 C -0.085021 -0.068482 0.338064 -0.034180 0.005868 -0.000085 3 C -0.000904 0.007433 -0.044560 0.355552 -0.043013 0.005720 4 C -0.016825 -0.000040 0.005486 -0.046356 0.357392 -0.041943 5 C -0.023735 -0.000040 -0.000099 0.005943 -0.041943 0.357392 6 C 0.444327 0.007433 -0.000423 0.000035 0.005720 -0.043013 7 C 5.239638 -0.068482 0.008173 -0.000351 -0.000085 0.005868 8 O -0.068482 8.143241 0.002196 -0.000080 0.000000 0.000000 9 H 0.008173 0.002196 0.572712 -0.010343 -0.000166 0.000004 10 H -0.000351 -0.000080 -0.010343 0.584184 -0.007449 -0.000193 11 H -0.000085 0.000000 -0.000166 -0.007449 0.585808 -0.008952 12 H 0.005868 0.000000 0.000004 -0.000193 -0.008952 0.585808 13 H -0.034180 -0.000080 0.000004 0.000001 -0.000193 -0.007449 14 H 0.338064 0.002196 -0.000172 0.000004 0.000004 -0.000166 13 14 1 C 0.004264 -0.030131 2 C -0.000351 0.008173 3 C 0.000035 -0.000423 4 C 0.005943 -0.000099 5 C -0.046356 0.005486 6 C 0.355552 -0.044560 7 C -0.034180 0.338064 8 O -0.000080 0.002196 9 H 0.000004 -0.000172 10 H 0.000001 0.000004 11 H -0.000193 0.000004 12 H -0.007449 -0.000166 13 H 0.584184 -0.010343 14 H -0.010343 0.572712 Mulliken atomic charges: 1 1 C 0.446183 2 C -0.183015 3 C -0.118068 4 C -0.117567 5 C -0.117567 6 C -0.118068 7 C -0.183015 8 O -0.519511 9 H 0.159255 10 H 0.148969 11 H 0.147089 12 H 0.147089 13 H 0.148969 14 H 0.159255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446183 2 C -0.023760 3 C 0.030902 4 C 0.029522 5 C 0.029522 6 C 0.030902 7 C -0.023760 8 O -0.519511 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683717 2 C -0.139121 3 C 0.157807 4 C -0.046121 5 C -0.046121 6 C 0.157807 7 C -0.139121 8 O -0.733164 9 H 0.027078 10 H 0.012612 11 H 0.012469 12 H 0.012469 13 H 0.012612 14 H 0.027078 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.683717 2 C -0.112043 3 C 0.170419 4 C -0.033652 5 C -0.033652 6 C 0.170419 7 C -0.112043 8 O -0.733164 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.8160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4328 Y= 0.0000 Z= -0.1236 Tot= 4.4345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6216 YY= -38.2510 ZZ= -47.8838 XY= 0.0000 XZ= -0.0193 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7028 YY= 7.6678 ZZ= -1.9650 XY= 0.0000 XZ= -0.0193 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6280 YYY= 0.0000 ZZZ= -0.1490 XYY= -0.1972 XXY= 0.0000 XXZ= -0.3164 XZZ= -5.9120 YZZ= 0.0000 YYZ= -0.2213 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.6923 YYYY= -384.1508 ZZZZ= -47.0791 XXXY= 0.0000 XXXZ= -0.0723 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0176 ZZZY= 0.0000 XXYY= -164.8752 XXZZ= -122.5108 YYZZ= -85.8646 XXYZ= 0.0000 YYXZ= -0.0748 ZZXY= 0.0000 N-N= 3.211271522128D+02 E-N=-1.445290006258D+03 KE= 3.422726833494D+02 Exact polarizability: 107.081 0.000 87.069 0.005 0.000 25.922 Approx polarizability: 215.978 0.000 142.794 0.047 0.000 39.336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058597 0.000000043 -0.000501027 2 6 0.000008045 -0.000052967 0.000185900 3 6 -0.000001911 -0.000011920 0.000120311 4 6 -0.000012363 0.000029987 0.000162325 5 6 -0.000012362 -0.000030007 0.000162351 6 6 -0.000001937 0.000012041 0.000120180 7 6 0.000007912 0.000052892 0.000185759 8 8 -0.000041001 -0.000000033 0.000743576 9 1 -0.000008354 0.000011510 -0.000188025 10 1 -0.000002796 0.000011174 -0.000197214 11 1 0.000008618 0.000002030 -0.000204532 12 1 0.000008626 -0.000002030 -0.000204512 13 1 -0.000002779 -0.000011236 -0.000197149 14 1 -0.000008295 -0.000011484 -0.000187943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743576 RMS 0.000169086 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 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1271522128 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 321.1271522128 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) = -345.537441746 A.U. after 7 cycles Convg = 0.9822D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 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. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 73.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.11004 -10.26349 -10.22164 -10.22151 -10.22124 Alpha occ. eigenvalues -- -10.22068 -10.20944 -10.20943 -1.01115 -0.85051 Alpha occ. eigenvalues -- -0.79252 -0.76277 -0.66792 -0.64581 -0.54650 Alpha occ. eigenvalues -- -0.53600 -0.51530 -0.46249 -0.43744 -0.41597 Alpha occ. eigenvalues -- -0.40738 -0.39931 -0.37497 -0.35459 -0.34629 Alpha occ. eigenvalues -- -0.30274 -0.23770 -0.23432 Alpha virt. eigenvalues -- -0.08013 -0.04987 0.06453 0.10562 0.10732 Alpha virt. eigenvalues -- 0.12893 0.13428 0.17781 0.17795 0.19584 Alpha virt. eigenvalues -- 0.21500 0.27269 0.28923 0.33537 0.35193 Alpha virt. eigenvalues -- 0.38703 0.42284 0.45416 0.48654 0.53730 Alpha virt. eigenvalues -- 0.54669 0.56909 0.57369 0.57564 0.59328 Alpha virt. eigenvalues -- 0.60584 0.61745 0.63925 0.64021 0.67312 Alpha virt. eigenvalues -- 0.69795 0.71062 0.73302 0.80059 0.82868 Alpha virt. eigenvalues -- 0.83652 0.85088 0.86046 0.86878 0.88199 Alpha virt. eigenvalues -- 0.93122 0.96557 0.97297 0.99732 1.00135 Alpha virt. eigenvalues -- 1.00543 1.02302 1.12343 1.13840 1.14134 Alpha virt. eigenvalues -- 1.24260 1.28380 1.29246 1.30510 1.38800 Alpha virt. eigenvalues -- 1.39964 1.44628 1.46987 1.51518 1.53482 Alpha virt. eigenvalues -- 1.54707 1.63487 1.65018 1.74153 1.76791 Alpha virt. eigenvalues -- 1.81758 1.85025 1.87876 1.91570 1.92861 Alpha virt. eigenvalues -- 1.93332 1.98376 1.99814 2.05336 2.06538 Alpha virt. eigenvalues -- 2.09185 2.09446 2.10384 2.18231 2.23535 Alpha virt. eigenvalues -- 2.35927 2.39950 2.39989 2.48831 2.53247 Alpha virt. eigenvalues -- 2.57566 2.60128 2.61908 2.65057 2.69197 Alpha virt. eigenvalues -- 2.74801 2.85167 2.97215 3.14936 3.19841 Alpha virt. eigenvalues -- 3.27731 3.93728 4.02279 4.09529 4.16550 Alpha virt. eigenvalues -- 4.22276 4.35043 4.59498 4.65492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.382939 0.376529 -0.003908 -0.008333 -0.008333 -0.003908 2 C 0.376529 5.239620 0.444329 -0.023735 -0.016825 -0.000904 3 C -0.003908 0.444329 4.990306 0.449386 -0.028331 -0.013557 4 C -0.008333 -0.023735 0.449386 4.878874 0.586153 -0.028331 5 C -0.008333 -0.016825 -0.028331 0.586153 4.878874 0.449386 6 C -0.003908 -0.000904 -0.013557 -0.028331 0.449386 4.990306 7 C 0.376529 -0.085020 -0.000904 -0.016825 -0.023735 0.444329 8 O 0.494214 -0.068483 0.007433 -0.000040 -0.000040 0.007433 9 H -0.030133 0.338067 -0.044559 0.005486 -0.000099 -0.000424 10 H 0.004264 -0.034178 0.355553 -0.046356 0.005943 0.000035 11 H -0.000080 0.005868 -0.043013 0.357391 -0.041944 0.005720 12 H -0.000080 -0.000085 0.005720 -0.041944 0.357391 -0.043013 13 H 0.004264 -0.000351 0.000035 0.005943 -0.046356 0.355553 14 H -0.030133 0.008173 -0.000424 -0.000099 0.005486 -0.044559 7 8 9 10 11 12 1 C 0.376529 0.494214 -0.030133 0.004264 -0.000080 -0.000080 2 C -0.085020 -0.068483 0.338067 -0.034178 0.005868 -0.000085 3 C -0.000904 0.007433 -0.044559 0.355553 -0.043013 0.005720 4 C -0.016825 -0.000040 0.005486 -0.046356 0.357391 -0.041944 5 C -0.023735 -0.000040 -0.000099 0.005943 -0.041944 0.357391 6 C 0.444329 0.007433 -0.000424 0.000035 0.005720 -0.043013 7 C 5.239620 -0.068483 0.008173 -0.000351 -0.000085 0.005868 8 O -0.068483 8.143250 0.002196 -0.000080 0.000000 0.000000 9 H 0.008173 0.002196 0.572707 -0.010343 -0.000166 0.000004 10 H -0.000351 -0.000080 -0.010343 0.584177 -0.007449 -0.000193 11 H -0.000085 0.000000 -0.000166 -0.007449 0.585815 -0.008953 12 H 0.005868 0.000000 0.000004 -0.000193 -0.008953 0.585815 13 H -0.034178 -0.000080 0.000004 0.000001 -0.000193 -0.007449 14 H 0.338067 0.002196 -0.000172 0.000004 0.000004 -0.000166 13 14 1 C 0.004264 -0.030133 2 C -0.000351 0.008173 3 C 0.000035 -0.000424 4 C 0.005943 -0.000099 5 C -0.046356 0.005486 6 C 0.355553 -0.044559 7 C -0.034178 0.338067 8 O -0.000080 0.002196 9 H 0.000004 -0.000172 10 H 0.000001 0.000004 11 H -0.000193 0.000004 12 H -0.007449 -0.000166 13 H 0.584177 -0.010343 14 H -0.010343 0.572707 Mulliken atomic charges: 1 1 C 0.446168 2 C -0.183007 3 C -0.118067 4 C -0.117571 5 C -0.117571 6 C -0.118067 7 C -0.183007 8 O -0.519514 9 H 0.159259 10 H 0.148974 11 H 0.147084 12 H 0.147084 13 H 0.148974 14 H 0.159259 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446168 2 C -0.023748 3 C 0.030907 4 C 0.029514 5 C 0.029514 6 C 0.030907 7 C -0.023748 8 O -0.519514 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.683718 2 C -0.139118 3 C 0.157804 4 C -0.046120 5 C -0.046120 6 C 0.157804 7 C -0.139118 8 O -0.733173 9 H 0.027081 10 H 0.012617 11 H 0.012464 12 H 0.012464 13 H 0.012617 14 H 0.027081 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.683718 2 C -0.112037 3 C 0.170420 4 C -0.033656 5 C -0.033656 6 C 0.170420 7 C -0.112037 8 O -0.733173 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 875.8160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4327 Y= 0.0000 Z= 0.1254 Tot= 4.4345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6219 YY= -38.2507 ZZ= -47.8838 XY= 0.0000 XZ= 0.0119 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7031 YY= 7.6681 ZZ= -1.9650 XY= 0.0000 XZ= 0.0119 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6276 YYY= 0.0000 ZZZ= 0.1434 XYY= -0.1973 XXY= 0.0000 XXZ= 0.3232 XZZ= -5.9120 YZZ= 0.0000 YYZ= 0.2304 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.6961 YYYY= -384.1479 ZZZZ= -47.0790 XXXY= 0.0000 XXXZ= 0.0158 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0289 ZZZY= 0.0000 XXYY= -164.8752 XXZZ= -122.5113 YYZZ= -85.8643 XXYZ= 0.0000 YYXZ= 0.0732 ZZXY= 0.0000 N-N= 3.211271522128D+02 E-N=-1.445290020961D+03 KE= 3.422726852277D+02 Exact polarizability: 107.081 0.000 87.069 -0.014 0.000 25.922 Approx polarizability: 215.978 0.000 142.794 -0.057 0.000 39.336 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060019 0.000000043 0.000564667 2 6 0.000007492 -0.000053015 -0.000213379 3 6 -0.000001625 -0.000011557 -0.000141844 4 6 -0.000012745 0.000029950 -0.000138946 5 6 -0.000012744 -0.000029970 -0.000138919 6 6 -0.000001651 0.000011679 -0.000141974 7 6 0.000007359 0.000052941 -0.000213521 8 8 -0.000041905 -0.000000033 -0.000765448 9 1 -0.000008218 0.000011355 0.000198777 10 1 -0.000002782 0.000010970 0.000197107 11 1 0.000008857 0.000002090 0.000198715 12 1 0.000008865 -0.000002090 0.000198735 13 1 -0.000002764 -0.000011033 0.000197173 14 1 -0.000008159 -0.000011329 0.000198859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765448 RMS 0.000177605 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= 4.7355855089D-04 Isotropic polarizability= 73.36 Bohr**3. 1 2 3 1 0.107081D+03 2 -0.123263D-05 0.870718D+02 3 -0.477848D-02 0.721651D-05 0.259216D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.8492877327D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 1.7992621991D-03 Max difference in off-diagonal hyperpolarizabilities= 2.6882670952D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.831539D+02 K= 2 block: 1 2 1 -0.124122D-04 2 -0.211805D+02 -0.103660D-04 K= 3 block: 1 2 3 1 -0.136237D-01 2 -0.355162D-05 0.381720D-01 3 0.499107D+01 0.000000D+00 -0.752388D-04 Full mass-weighted force constant matrix: Low frequencies --- -9.3353 -7.4736 0.0004 0.0006 0.0008 8.0917 Low frequencies --- 76.8620 266.8482 336.0526 Diagonal vibrational polarizability: 5.0156132 1.7468235 22.3820248 Diagonal vibrational hyperpolarizability: 83.4608029 -0.0000091 0.5937692 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 -- 76.8591 266.8461 336.0526 Red. masses -- 4.4252 3.3395 3.3228 Frc consts -- 0.0154 0.1401 0.2211 IR Inten -- 4.0800 0.0000 0.3302 Raman Activ -- 1.7568 0.0700 0.2097 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.21 2 6 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.14 3 6 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.21 4 6 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.08 5 6 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 0.08 6 6 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 -0.21 7 6 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.14 8 8 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 -0.13 9 1 0.00 0.00 -0.41 0.00 0.00 0.48 0.00 0.00 0.00 10 1 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 -0.58 11 1 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 0.25 12 1 0.00 0.00 0.37 0.00 0.00 0.37 0.00 0.00 0.25 13 1 0.00 0.00 -0.23 0.00 0.00 0.17 0.00 0.00 -0.58 14 1 0.00 0.00 -0.41 0.00 0.00 -0.48 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 392.3329 404.7058 495.6195 Red. masses -- 8.1876 6.5679 7.1885 Frc consts -- 0.7425 0.6338 1.0404 IR Inten -- 6.7797 5.5918 2.8977 Raman Activ -- 5.8251 2.8948 5.3674 Depolar (P) -- 0.5908 0.7500 0.7500 Depolar (U) -- 0.7428 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.00 0.00 0.00 0.24 0.00 0.00 0.02 0.00 2 6 0.01 0.18 0.00 -0.17 0.30 0.00 0.19 0.06 0.00 3 6 -0.06 0.30 0.00 -0.08 -0.07 0.00 0.24 0.13 0.00 4 6 -0.29 0.01 0.00 -0.11 -0.19 0.00 0.19 0.07 0.00 5 6 -0.29 -0.01 0.00 0.11 -0.19 0.00 -0.19 0.07 0.00 6 6 -0.06 -0.30 0.00 0.08 -0.07 0.00 -0.24 0.13 0.00 7 6 0.01 -0.18 0.00 0.17 0.30 0.00 -0.19 0.06 0.00 8 8 0.32 0.00 0.00 0.00 -0.26 0.00 0.00 -0.43 0.00 9 1 -0.22 -0.02 0.00 -0.03 0.41 0.00 0.26 0.12 0.00 10 1 0.06 0.27 0.00 0.18 -0.14 0.00 0.21 0.14 0.00 11 1 -0.20 -0.17 0.00 -0.16 -0.10 0.00 0.30 -0.14 0.00 12 1 -0.20 0.17 0.00 0.16 -0.10 0.00 -0.30 -0.14 0.00 13 1 0.06 -0.27 0.00 -0.18 -0.14 0.00 -0.21 0.14 0.00 14 1 -0.22 0.02 0.00 0.03 0.41 0.00 -0.26 0.12 0.00 7 8 9 A A A Frequencies -- 586.7703 593.2051 715.9048 Red. masses -- 1.5155 3.0157 6.4633 Frc consts -- 0.3074 0.6252 1.9517 IR Inten -- 20.2851 0.0000 1.1346 Raman Activ -- 0.5703 0.1880 24.3818 Depolar (P) -- 0.7500 0.7500 0.1036 Depolar (U) -- 0.8571 0.8571 0.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.00 0.00 0.00 -0.25 0.00 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.13 0.07 0.20 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.16 0.16 0.28 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.23 0.05 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.23 0.05 -0.03 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.16 0.16 -0.28 0.00 7 6 0.00 0.00 -0.04 0.00 0.00 -0.13 0.07 -0.20 0.00 8 8 0.00 0.00 -0.05 0.00 0.00 0.00 -0.30 0.00 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.03 0.13 0.27 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 -0.50 0.27 0.26 0.00 11 1 0.00 0.00 -0.40 0.00 0.00 0.39 0.14 -0.13 0.00 12 1 0.00 0.00 -0.40 0.00 0.00 -0.39 0.14 0.13 0.00 13 1 0.00 0.00 -0.22 0.00 0.00 0.50 0.27 -0.26 0.00 14 1 0.00 0.00 -0.52 0.00 0.00 -0.03 0.13 -0.27 0.00 10 11 12 A A A Frequencies -- 803.4172 841.0230 849.3105 Red. masses -- 1.7566 1.2837 6.2611 Frc consts -- 0.6681 0.5350 2.6609 IR Inten -- 38.7266 0.0000 12.4400 Raman Activ -- 7.9319 11.9088 0.4739 Depolar (P) -- 0.7500 0.7500 0.1458 Depolar (U) -- 0.8571 0.8571 0.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.19 0.00 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.06 0.00 0.00 -0.06 -0.22 0.33 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.11 -0.07 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.02 0.24 0.01 0.00 5 6 0.00 0.00 0.10 0.00 0.00 -0.02 0.24 -0.01 0.00 6 6 0.00 0.00 -0.03 0.00 0.00 0.09 -0.11 0.07 0.00 7 6 0.00 0.00 0.06 0.00 0.00 0.06 -0.22 -0.33 0.00 8 8 0.00 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.00 9 1 0.00 0.00 0.10 0.00 0.00 0.48 -0.26 0.30 0.00 10 1 0.00 0.00 -0.29 0.00 0.00 0.47 0.06 -0.10 0.00 11 1 0.00 0.00 -0.61 0.00 0.00 0.20 0.11 0.28 0.00 12 1 0.00 0.00 -0.61 0.00 0.00 -0.20 0.11 -0.28 0.00 13 1 0.00 0.00 -0.29 0.00 0.00 -0.47 0.06 0.10 0.00 14 1 0.00 0.00 0.10 0.00 0.00 -0.48 -0.26 -0.30 0.00 13 14 15 A A A Frequencies -- 884.1060 923.9141 952.9873 Red. masses -- 5.1562 1.7536 2.8188 Frc consts -- 2.3746 0.8820 1.5083 IR Inten -- 1.0527 16.3304 0.5914 Raman Activ -- 0.0046 0.7171 11.1154 Depolar (P) -- 0.7500 0.7500 0.1768 Depolar (U) -- 0.8571 0.8571 0.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.00 0.00 -0.17 0.02 0.00 0.00 2 6 0.08 -0.01 0.00 0.00 0.00 0.11 -0.05 -0.13 0.00 3 6 0.03 0.29 0.00 0.00 0.00 0.06 -0.07 0.17 0.00 4 6 -0.22 -0.18 0.00 0.00 0.00 -0.07 0.15 0.09 0.00 5 6 0.22 -0.18 0.00 0.00 0.00 -0.07 0.15 -0.09 0.00 6 6 -0.03 0.29 0.00 0.00 0.00 0.06 -0.07 -0.17 0.00 7 6 -0.08 -0.01 0.00 0.00 0.00 0.11 -0.05 0.13 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.00 9 1 -0.21 -0.24 0.00 0.00 0.00 -0.46 -0.27 -0.31 0.00 10 1 0.27 0.23 0.00 0.00 0.00 -0.34 -0.38 0.25 0.00 11 1 -0.21 -0.20 0.00 0.00 0.00 0.36 0.14 0.14 0.00 12 1 0.21 -0.20 0.00 0.00 0.00 0.36 0.14 -0.14 0.00 13 1 -0.27 0.23 0.00 0.00 0.00 -0.34 -0.38 -0.25 0.00 14 1 0.21 -0.24 0.00 0.00 0.00 -0.46 -0.27 0.31 0.00 16 17 18 A A A Frequencies -- 1012.9164 1035.7076 1044.4174 Red. masses -- 1.2980 1.3156 2.3652 Frc consts -- 0.7846 0.8315 1.5201 IR Inten -- 0.0000 0.0743 2.4304 Raman Activ -- 0.7002 0.2338 1.4305 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.08 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.07 0.13 -0.04 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.09 0.03 -0.07 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.02 -0.17 0.06 0.00 5 6 0.00 0.00 -0.11 0.00 0.00 0.02 0.17 0.06 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.09 -0.03 -0.07 0.00 7 6 0.00 0.00 0.03 0.00 0.00 0.07 -0.13 -0.04 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 9 1 0.00 0.00 0.16 0.00 0.00 -0.42 0.37 0.14 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.54 0.07 -0.09 0.00 11 1 0.00 0.00 -0.68 0.00 0.00 -0.11 -0.34 0.39 0.00 12 1 0.00 0.00 0.68 0.00 0.00 -0.11 0.34 0.39 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.54 -0.07 -0.09 0.00 14 1 0.00 0.00 -0.16 0.00 0.00 -0.42 -0.37 0.14 0.00 19 20 21 A A A Frequencies -- 1051.1532 1247.2000 1256.2705 Red. masses -- 1.2657 1.6315 1.1527 Frc consts -- 0.8240 1.4952 1.0718 IR Inten -- 0.0000 9.0443 7.6000 Raman Activ -- 0.4786 0.0471 22.5867 Depolar (P) -- 0.7500 0.7500 0.6666 Depolar (U) -- 0.8571 0.8571 0.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 2 6 0.00 0.00 -0.08 0.03 -0.07 0.00 -0.05 -0.01 0.00 3 6 0.00 0.00 0.07 -0.06 0.05 0.00 0.04 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.01 -0.05 0.00 5 6 0.00 0.00 0.01 0.01 -0.05 0.00 0.01 0.05 0.00 6 6 0.00 0.00 -0.07 0.06 0.05 0.00 0.04 0.00 0.00 7 6 0.00 0.00 0.08 -0.03 -0.07 0.00 -0.05 0.01 0.00 8 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.50 0.21 0.07 0.00 -0.41 -0.30 0.00 10 1 0.00 0.00 -0.48 -0.57 0.17 0.00 0.34 -0.07 0.00 11 1 0.00 0.00 0.10 0.09 -0.24 0.00 0.13 -0.30 0.00 12 1 0.00 0.00 -0.10 -0.09 -0.24 0.00 0.13 0.30 0.00 13 1 0.00 0.00 0.48 0.57 0.17 0.00 0.34 0.07 0.00 14 1 0.00 0.00 -0.50 -0.21 0.07 0.00 -0.41 0.30 0.00 22 23 24 A A A Frequencies -- 1295.0519 1336.2603 1448.4088 Red. masses -- 1.0648 1.5180 1.4843 Frc consts -- 1.0522 1.5970 1.8347 IR Inten -- 3.6599 0.9355 0.4175 Raman Activ -- 13.0341 0.1693 0.0329 Depolar (P) -- 0.1769 0.7500 0.7500 Depolar (U) -- 0.3007 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.20 0.00 0.00 0.10 0.00 2 6 0.01 -0.01 0.00 0.02 -0.03 0.00 -0.05 -0.09 0.00 3 6 0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 4 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 5 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.04 0.06 0.00 6 6 0.02 -0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.05 -0.09 0.00 8 8 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 9 1 -0.15 -0.14 0.00 -0.49 -0.46 0.00 0.15 0.06 0.00 10 1 0.30 -0.06 0.00 0.07 -0.03 0.00 0.51 -0.11 0.00 11 1 -0.27 0.54 0.00 -0.06 0.13 0.00 0.19 -0.39 0.00 12 1 -0.27 -0.54 0.00 0.06 0.13 0.00 -0.19 -0.39 0.00 13 1 0.30 0.06 0.00 -0.07 -0.03 0.00 -0.51 -0.11 0.00 14 1 -0.15 0.14 0.00 0.49 -0.46 0.00 -0.15 0.06 0.00 25 26 27 A A A Frequencies -- 1464.8814 1521.2267 1588.2426 Red. masses -- 1.5039 1.9125 9.0292 Frc consts -- 1.9014 2.6076 13.4194 IR Inten -- 0.1194 8.5625 21.4871 Raman Activ -- 0.1296 22.4935 126.7127 Depolar (P) -- 0.5262 0.7500 0.1369 Depolar (U) -- 0.6895 0.8571 0.2409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 0.07 0.09 0.00 0.07 0.09 0.00 -0.27 -0.04 0.00 3 6 0.06 -0.06 0.00 0.03 -0.08 0.00 0.33 -0.07 0.00 4 6 -0.03 0.00 0.00 -0.11 0.09 0.00 -0.11 0.39 0.00 5 6 -0.03 0.00 0.00 0.11 0.09 0.00 -0.11 -0.39 0.00 6 6 0.06 0.06 0.00 -0.03 -0.08 0.00 0.33 0.07 0.00 7 6 0.07 -0.09 0.00 -0.07 0.09 0.00 -0.27 0.04 0.00 8 8 -0.06 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 9 1 -0.35 -0.25 0.00 -0.22 -0.15 0.00 0.03 0.23 0.00 10 1 -0.53 0.08 0.00 -0.25 -0.03 0.00 -0.15 0.05 0.00 11 1 -0.06 0.05 0.00 0.20 -0.54 0.00 0.18 -0.15 0.00 12 1 -0.06 -0.05 0.00 -0.20 -0.54 0.00 0.18 0.15 0.00 13 1 -0.53 -0.08 0.00 0.25 -0.03 0.00 -0.15 -0.05 0.00 14 1 -0.35 0.25 0.00 0.22 -0.15 0.00 0.03 -0.23 0.00 28 29 30 A A A Frequencies -- 1666.7537 1678.4463 1720.3730 Red. masses -- 6.9969 5.5942 6.1171 Frc consts -- 11.4524 9.2855 10.6669 IR Inten -- 2.5118 122.1728 178.5991 Raman Activ -- 33.9507 28.5216 31.5147 Depolar (P) -- 0.7500 0.3421 0.3001 Depolar (U) -- 0.8571 0.5098 0.4617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.33 0.00 0.00 0.44 0.00 0.00 2 6 0.30 0.10 0.00 0.12 0.05 0.00 -0.19 -0.07 0.00 3 6 -0.39 0.00 0.00 -0.17 -0.06 0.00 0.13 0.05 0.00 4 6 0.12 -0.03 0.00 -0.01 0.26 0.00 0.01 -0.19 0.00 5 6 -0.12 -0.03 0.00 -0.01 -0.26 0.00 0.01 0.19 0.00 6 6 0.39 0.00 0.00 -0.17 0.06 0.00 0.13 -0.05 0.00 7 6 -0.30 0.10 0.00 0.12 -0.05 0.00 -0.19 0.07 0.00 8 8 0.00 -0.02 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 9 1 -0.03 -0.21 0.00 0.05 -0.04 0.00 0.26 0.29 0.00 10 1 0.36 -0.20 0.00 0.30 -0.19 0.00 -0.18 0.13 0.00 11 1 0.10 0.02 0.00 0.29 -0.29 0.00 -0.20 0.19 0.00 12 1 -0.10 0.02 0.00 0.29 0.29 0.00 -0.20 -0.19 0.00 13 1 -0.36 -0.20 0.00 0.30 0.19 0.00 -0.18 -0.13 0.00 14 1 0.03 -0.21 0.00 0.05 0.04 0.00 0.26 -0.29 0.00 31 32 33 A A A Frequencies -- 3158.1092 3161.3148 3175.1310 Red. masses -- 1.0843 1.0862 1.0872 Frc consts -- 6.3719 6.3960 6.4576 IR Inten -- 11.3281 0.0169 10.8240 Raman Activ -- 5.3020 95.0511 129.6999 Depolar (P) -- 0.7500 0.6072 0.7500 Depolar (U) -- 0.8571 0.7556 0.8571 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 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 3 6 0.01 0.05 0.00 -0.01 -0.05 0.00 -0.01 -0.03 0.00 4 6 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 0.00 5 6 0.03 -0.01 0.00 0.01 -0.01 0.00 0.05 -0.02 0.00 6 6 -0.01 0.05 0.00 -0.01 0.05 0.00 0.01 -0.03 0.00 7 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 0.13 0.00 0.13 -0.16 0.00 0.13 -0.16 0.00 10 1 -0.13 -0.55 0.00 0.15 0.63 0.00 0.08 0.32 0.00 11 1 0.34 0.17 0.00 -0.18 -0.09 0.00 0.53 0.26 0.00 12 1 -0.34 0.17 0.00 -0.18 0.09 0.00 -0.53 0.26 0.00 13 1 0.13 -0.55 0.00 0.15 -0.63 0.00 -0.08 0.32 0.00 14 1 0.10 0.13 0.00 0.13 0.16 0.00 -0.13 -0.16 0.00 34 35 36 A A A Frequencies -- 3189.4898 3192.8870 3196.7896 Red. masses -- 1.0917 1.0917 1.0933 Frc consts -- 6.5432 6.5574 6.5827 IR Inten -- 26.7506 20.8702 3.1218 Raman Activ -- 40.6489 28.0303 375.1589 Depolar (P) -- 0.5982 0.7500 0.1082 Depolar (U) -- 0.7486 0.8571 0.1953 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 0.02 -0.03 0.00 -0.04 0.04 0.00 0.03 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 4 6 0.04 0.02 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 7 6 0.02 0.03 0.00 0.04 0.04 0.00 0.03 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 0.35 0.00 0.41 -0.51 0.00 -0.32 0.39 0.00 10 1 0.00 -0.02 0.00 -0.06 -0.24 0.00 0.07 0.28 0.00 11 1 -0.48 -0.24 0.00 -0.08 -0.04 0.00 0.36 0.18 0.00 12 1 -0.48 0.24 0.00 0.08 -0.04 0.00 0.36 -0.18 0.00 13 1 0.00 0.02 0.00 0.06 -0.24 0.00 0.07 -0.28 0.00 14 1 -0.28 -0.35 0.00 -0.41 -0.51 0.00 -0.32 -0.39 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 106.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 483.86815 896.228151380.09622 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17900 0.09664 0.06276 Rotational constants (GHZ): 3.72982 2.01371 1.30769 Zero-point vibrational energy 290477.7 (Joules/Mol) 69.42585 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.58 383.93 483.50 564.48 582.28 (Kelvin) 713.09 844.23 853.49 1030.03 1155.94 1210.04 1221.97 1272.03 1329.30 1371.13 1457.36 1490.15 1502.68 1512.37 1794.44 1807.49 1863.29 1922.58 2083.93 2107.64 2188.70 2285.12 2398.08 2414.91 2475.23 4543.81 4548.42 4568.30 4588.96 4593.85 4599.46 Zero-point correction= 0.110637 (Hartree/Particle) Thermal correction to Energy= 0.116940 Thermal correction to Enthalpy= 0.117885 Thermal correction to Gibbs Free Energy= 0.079937 Sum of electronic and zero-point Energies= -345.426758 Sum of electronic and thermal Energies= -345.420454 Sum of electronic and thermal Enthalpies= -345.419510 Sum of electronic and thermal Free Energies= -345.457458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.381 24.002 79.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.884 Vibrational 71.604 18.040 12.091 Vibration 1 0.599 1.965 3.970 Vibration 2 0.672 1.734 1.617 Vibration 3 0.717 1.603 1.231 Vibration 4 0.760 1.487 0.991 Vibration 5 0.770 1.460 0.946 Vibration 6 0.851 1.260 0.669 Vibration 7 0.944 1.060 0.473 Vibration 8 0.951 1.046 0.461 Q Log10(Q) Ln(Q) Total Bot 0.170436D-36 -36.768439 -84.662459 Total V=0 0.132130D+15 14.121001 32.514806 Vib (Bot) 0.143389D-49 -49.843484 -114.768863 Vib (Bot) 1 0.268077D+01 0.428260 0.986105 Vib (Bot) 2 0.725402D+00 -0.139421 -0.321029 Vib (Bot) 3 0.553920D+00 -0.256553 -0.590734 Vib (Bot) 4 0.456834D+00 -0.340242 -0.783436 Vib (Bot) 5 0.438888D+00 -0.357647 -0.823512 Vib (Bot) 6 0.332899D+00 -0.477688 -1.099917 Vib (Bot) 7 0.257933D+00 -0.588492 -1.355054 Vib (Bot) 8 0.253474D+00 -0.596066 -1.372492 Vib (V=0) 0.111162D+02 1.045956 2.408402 Vib (V=0) 1 0.322700D+01 0.508799 1.171553 Vib (V=0) 2 0.138103D+01 0.140202 0.322827 Vib (V=0) 3 0.124621D+01 0.095591 0.220106 Vib (V=0) 4 0.117727D+01 0.070877 0.163200 Vib (V=0) 5 0.116530D+01 0.066437 0.152977 Vib (V=0) 6 0.110068D+01 0.041663 0.095932 Vib (V=0) 7 0.106261D+01 0.026374 0.060728 Vib (V=0) 8 0.106058D+01 0.025543 0.058815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429211D+08 7.632671 17.574875 Rotational 0.276932D+06 5.442374 12.531529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042246 0.000019389 -0.000048647 2 6 0.000014680 0.000045018 0.000029600 3 6 0.000002703 0.000006733 0.000014537 4 6 -0.000017290 -0.000024548 -0.000016856 5 6 -0.000015422 0.000030104 0.000006582 6 6 0.000001968 -0.000015475 0.000005143 7 6 0.000011240 -0.000053220 -0.000012382 8 8 -0.000033320 -0.000009226 0.000024238 9 1 -0.000009722 -0.000008977 -0.000005896 10 1 -0.000002955 -0.000009944 -0.000002994 11 1 0.000008539 -0.000001724 -0.000001244 12 1 0.000008652 0.000001599 0.000000160 13 1 -0.000002306 0.000009256 0.000005177 14 1 -0.000009013 0.000011015 0.000002581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053220 RMS 0.000019673 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000042( 1) 0.000019( 15) -0.000049( 29) 2 C 0.000015( 2) 0.000045( 16) 0.000030( 30) 3 C 0.000003( 3) 0.000007( 17) 0.000015( 31) 4 C -0.000017( 4) -0.000025( 18) -0.000017( 32) 5 C -0.000015( 5) 0.000030( 19) 0.000007( 33) 6 C 0.000002( 6) -0.000015( 20) 0.000005( 34) 7 C 0.000011( 7) -0.000053( 21) -0.000012( 35) 8 O -0.000033( 8) -0.000009( 22) 0.000024( 36) 9 H -0.000010( 9) -0.000009( 23) -0.000006( 37) 10 H -0.000003( 10) -0.000010( 24) -0.000003( 38) 11 H 0.000009( 11) -0.000002( 25) -0.000001( 39) 12 H 0.000009( 12) 0.000002( 26) 0.000000( 40) 13 H -0.000002( 13) 0.000009( 27) 0.000005( 41) 14 H -0.000009( 14) 0.000011( 28) 0.000003( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000053220 RMS 0.000019673 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 --- 0.00119 0.00803 0.01454 0.02500 0.02643 Eigenvalues --- 0.03912 0.04261 0.05917 0.06085 0.06268 Eigenvalues --- 0.06781 0.06882 0.07370 0.07500 0.07884 Eigenvalues --- 0.13776 0.16098 0.16827 0.17885 0.18316 Eigenvalues --- 0.24002 0.25106 0.30160 0.40023 0.40876 Eigenvalues --- 0.57956 0.65030 0.79754 0.81428 0.93880 Eigenvalues --- 0.96268 1.03803 1.21018 1.31668 1.34793 Eigenvalues --- 1.46125 Angle between quadratic step and forces= 82.95 degrees. Linear search not attempted -- first point. TrRot= -0.000045 0.000049 -0.000112 -0.000012 -0.000053 -0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.31275 0.00004 0.00000 -0.00013 -0.00024 -2.31298 Y1 -0.31744 0.00002 0.00000 0.00016 0.00026 -0.31717 Z1 0.92439 -0.00005 0.00000 -0.00036 -0.00059 0.92379 X2 -1.14176 0.00001 0.00000 0.00020 0.00013 -1.14163 Y2 -2.37752 0.00005 0.00000 -0.00003 0.00005 -2.37747 Z2 -0.53314 0.00003 0.00000 0.00044 0.00027 -0.53287 X3 1.15953 0.00000 0.00000 0.00018 0.00017 1.15969 Y3 -2.54658 0.00001 0.00000 -0.00012 -0.00010 -2.54668 Z3 -1.66842 0.00001 0.00000 0.00041 0.00036 -1.66806 X4 3.17869 -0.00002 0.00000 -0.00016 -0.00013 3.17856 Y4 -0.74220 -0.00002 0.00000 0.00015 0.00013 -0.74208 Z4 -1.79410 -0.00002 0.00000 -0.00042 -0.00036 -1.79446 X5 3.26003 -0.00002 0.00000 -0.00016 -0.00013 3.25990 Y5 1.62519 0.00003 0.00000 0.00021 0.00018 1.62538 Z5 -0.77764 0.00001 0.00000 -0.00039 -0.00033 -0.77798 X6 1.34633 0.00000 0.00000 0.00018 0.00016 1.34649 Y6 2.89082 -0.00002 0.00000 -0.00023 -0.00021 2.89061 Z6 0.66616 0.00001 0.00000 0.00037 0.00033 0.66649 X7 -0.98842 0.00001 0.00000 0.00019 0.00012 -0.98830 Y7 2.08573 -0.00005 0.00000 -0.00031 -0.00024 2.08549 Z7 1.38318 -0.00001 0.00000 0.00032 0.00016 1.38334 X8 -4.46256 -0.00003 0.00000 -0.00046 -0.00062 -4.46318 Y8 -0.61266 -0.00001 0.00000 0.00040 0.00055 -0.61211 Z8 1.78400 0.00002 0.00000 -0.00090 -0.00125 1.78276 X9 -2.39405 -0.00001 0.00000 0.00035 0.00025 -2.39381 Y9 -4.00127 -0.00001 0.00000 -0.00022 -0.00012 -4.00139 Z9 -0.67961 -0.00001 0.00000 0.00072 0.00048 -0.67913 X10 1.54490 0.00000 0.00000 0.00024 0.00024 1.54514 Y10 -4.32115 -0.00001 0.00000 -0.00040 -0.00039 -4.32153 Z10 -2.63658 0.00000 0.00000 0.00090 0.00087 -2.63571 X11 4.84132 0.00001 0.00000 -0.00030 -0.00022 4.84110 Y11 -1.35925 0.00000 0.00000 0.00032 0.00026 -1.35899 Z11 -2.83414 0.00000 0.00000 -0.00078 -0.00063 -2.83477 X12 4.98098 0.00001 0.00000 -0.00029 -0.00022 4.98076 Y12 2.70608 0.00000 0.00000 0.00036 0.00029 2.70637 Z12 -1.08866 0.00000 0.00000 -0.00076 -0.00061 -1.08927 X13 1.85788 0.00000 0.00000 0.00024 0.00024 1.85812 Y13 4.78889 0.00001 0.00000 -0.00039 -0.00038 4.78851 Z13 1.27488 0.00001 0.00000 0.00090 0.00089 1.27577 X14 -2.14047 -0.00001 0.00000 0.00034 0.00024 -2.14022 Y14 3.37994 0.00001 0.00000 -0.00039 -0.00029 3.37965 Z14 2.48956 0.00000 0.00000 0.00065 0.00042 2.48999 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000414 0.001200 YES Predicted change in Energy=-2.177113D-08 Optimization completed. -- Stationary point found. 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1548,-0.00000514,-0.00001124,0.00005322,0.00001238,0.00003332,0.000009 23,-0.00002424,0.00000972,0.00000898,0.00000590,0.00000296,0.00000994, 0.00000299,-0.00000854,0.00000172,0.00000124,-0.00000865,-0.00000160,- 0.00000016,0.00000231,-0.00000926,-0.00000518,0.00000901,-0.00001102,- 0.00000258|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 53 minutes 50.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 26 16:53:42 2010.