Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3464. 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 18-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; ----------------- Phenyl isocyanate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27152 -0.01166 -0.00005 C 1.13126 -0.00009 0.00006 C 1.8111 1.21573 0.00039 C 1.10633 2.42186 0.00062 C -0.28965 2.40492 0.00051 C -0.98132 1.19483 0.00018 N -0.99909 -1.20604 -0.00038 C -0.82529 -2.40254 -0.0006 O -0.79946 -3.58091 -0.00076 H 1.67676 -0.93967 -0.00012 H 2.89768 1.21853 0.00048 H 1.64185 3.36677 0.00088 H -0.84635 3.33791 0.00069 H -2.06613 1.16764 0.00009 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 -0.271519 -0.011659 -0.000051 2 6 0 1.131261 -0.000091 0.000058 3 6 0 1.811104 1.215729 0.000394 4 6 0 1.106330 2.421859 0.000621 5 6 0 -0.289652 2.404925 0.000513 6 6 0 -0.981325 1.194833 0.000177 7 7 0 -0.999086 -1.206041 -0.000379 8 6 0 -0.825285 -2.402538 -0.000599 9 8 0 -0.799462 -3.580905 -0.000756 10 1 0 1.676763 -0.939666 -0.000120 11 1 0 2.897676 1.218526 0.000477 12 1 0 1.641851 3.366772 0.000883 13 1 0 -0.846346 3.337907 0.000689 14 1 0 -2.066127 1.167643 0.000088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402828 0.000000 3 C 2.417396 1.392984 0.000000 4 C 2.796512 2.422078 1.396945 0.000000 5 C 2.416652 2.793402 2.413993 1.396084 0.000000 6 C 1.399803 2.427110 2.792507 2.421548 1.393819 7 N 1.398535 2.447998 3.709736 4.194572 3.679996 8 C 2.454172 3.098359 4.476875 5.196725 4.837210 9 O 3.608080 4.068160 5.461022 6.298033 6.007501 10 H 2.158009 1.086450 2.159578 3.409581 3.879829 11 H 3.399582 2.145984 1.086575 2.157993 3.400971 12 H 3.882626 3.405358 2.157691 1.086114 2.157743 13 H 3.398532 3.879840 3.400835 2.156869 1.086445 14 H 2.147410 3.403952 3.877529 3.411383 2.164885 6 7 8 9 10 6 C 0.000000 7 N 2.400940 0.000000 8 C 3.600754 1.209054 0.000000 9 O 4.779200 2.383239 1.178650 0.000000 10 H 3.409035 2.689075 2.898317 3.620475 0.000000 11 H 3.879073 4.589475 5.193510 6.058331 2.479601 12 H 3.405638 5.280641 6.274687 7.364117 4.306579 13 H 2.147320 4.546515 5.740484 6.918971 4.966257 14 H 1.085142 2.602490 3.779667 4.914585 4.295343 11 12 13 14 11 H 0.000000 12 H 2.488384 0.000000 13 H 4.302264 2.488364 0.000000 14 H 4.964063 4.311063 2.489560 0.000000 Stoichiometry C7H5NO Framework group C1[X(C7H5NO)] 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 0.091832 -0.255784 -0.000051 2 6 0 -0.336141 1.080167 0.000058 3 6 0 -1.699078 1.367929 0.000394 4 6 0 -2.641234 0.336524 0.000621 5 6 0 -2.210159 -0.991341 0.000513 6 6 0 -0.849176 -1.292101 0.000177 7 7 0 1.448484 -0.595485 -0.000379 8 6 0 2.539256 -0.073922 -0.000599 9 8 0 3.656699 0.300962 -0.000756 10 1 0 0.398845 1.880274 -0.000120 11 1 0 -2.024693 2.404569 0.000477 12 1 0 -3.702612 0.567003 0.000883 13 1 0 -2.935523 -1.800174 0.000689 14 1 0 -0.500795 -2.319800 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3026660 0.9461805 0.8029129 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.173537096285 -0.483362444148 -0.000095479006 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 0.173537096285 -0.483362444148 -0.000095479006 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 0.173537096285 -0.483362444148 -0.000095479006 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.173537096285 -0.483362444148 -0.000095479006 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.635213678218 2.041220221495 0.000110512103 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.635213678218 2.041220221495 0.000110512103 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.635213678218 2.041220221495 0.000110512103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.635213678218 2.041220221495 0.000110512103 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.210792068152 2.585011727392 0.000744918866 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 -3.210792068152 2.585011727392 0.000744918866 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 -3.210792068152 2.585011727392 0.000744918866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.210792068152 2.585011727392 0.000744918866 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.991209342471 0.635937894035 0.001174349077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -4.991209342471 0.635937894035 0.001174349077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -4.991209342471 0.635937894035 0.001174349077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.991209342471 0.635937894035 0.001174349077 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.176595357275 -1.873363664841 0.000968605182 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 -4.176595357275 -1.873363664841 0.000968605182 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 -4.176595357275 -1.873363664841 0.000968605182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.176595357275 -1.873363664841 0.000968605182 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.604709242032 -2.441717478136 0.000333545877 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 -1.604709242032 -2.441717478136 0.000333545877 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 -1.604709242032 -2.441717478136 0.000333545877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.604709242032 -2.441717478136 0.000333545877 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 25 S 6 bf 91 - 91 2.737237806991 -1.125303248772 -0.000716486119 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N7 Shell 26 SP 3 bf 92 - 95 2.737237806991 -1.125303248772 -0.000716486119 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N7 Shell 27 SP 1 bf 96 - 99 2.737237806991 -1.125303248772 -0.000716486119 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 28 D 1 bf 100 - 105 2.737237806991 -1.125303248772 -0.000716486119 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 4.798498548311 -0.139692111841 -0.001131841857 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 C8 Shell 30 SP 3 bf 107 - 110 4.798498548311 -0.139692111841 -0.001131841857 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 C8 Shell 31 SP 1 bf 111 - 114 4.798498548311 -0.139692111841 -0.001131841857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 4.798498548311 -0.139692111841 -0.001131841857 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 6.910158782576 0.568735180481 -0.001428073644 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 O9 Shell 34 SP 3 bf 122 - 125 6.910158782576 0.568735180481 -0.001428073644 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 O9 Shell 35 SP 1 bf 126 - 129 6.910158782576 0.568735180481 -0.001428073644 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 6.910158782576 0.568735180481 -0.001428073644 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 0.753706989747 3.553202696979 -0.000225938329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 0.753706989747 3.553202696979 -0.000225938329 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 -3.826115134536 4.543976099361 0.000901633117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 -3.826115134536 4.543976099361 0.000901633117 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -6.996921913547 1.071480992490 0.001667810484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -6.996921913547 1.071480992490 0.001667810484 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -5.547334721316 -3.401836187032 0.001302186404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -5.547334721316 -3.401836187032 0.001302186404 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.946365868581 -4.383787167971 0.000166638859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.946365868581 -4.383787167971 0.000166638859 0.1612777588D+00 0.1000000000D+01 There are 145 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -399.732515415 A.U. after 15 cycles Convg = 0.5507D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 33 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.83D-15 Conv= 1.00D-12. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 77.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20268 -14.37306 -10.33355 -10.25477 -10.20415 Alpha occ. eigenvalues -- -10.20302 -10.20205 -10.20061 -10.19891 -1.10470 Alpha occ. eigenvalues -- -0.96962 -0.86167 -0.76774 -0.75779 -0.65370 Alpha occ. eigenvalues -- -0.62016 -0.56503 -0.51009 -0.49766 -0.48007 Alpha occ. eigenvalues -- -0.46730 -0.45264 -0.44150 -0.43252 -0.38917 Alpha occ. eigenvalues -- -0.37475 -0.36239 -0.32628 -0.30738 -0.26272 Alpha occ. eigenvalues -- -0.23715 Alpha virt. eigenvalues -- -0.02318 -0.01152 0.01228 0.07913 0.09073 Alpha virt. eigenvalues -- 0.11865 0.14038 0.15039 0.16709 0.17864 Alpha virt. eigenvalues -- 0.17966 0.26357 0.28319 0.29322 0.32285 Alpha virt. eigenvalues -- 0.35508 0.41320 0.43403 0.48378 0.49342 Alpha virt. eigenvalues -- 0.52431 0.52628 0.53961 0.56328 0.57795 Alpha virt. eigenvalues -- 0.58736 0.58846 0.60212 0.60471 0.60763 Alpha virt. eigenvalues -- 0.63559 0.65292 0.67244 0.74638 0.75193 Alpha virt. eigenvalues -- 0.78527 0.81412 0.82821 0.83107 0.83833 Alpha virt. eigenvalues -- 0.85424 0.87972 0.90284 0.92990 0.95769 Alpha virt. eigenvalues -- 0.98144 1.00460 1.02111 1.03662 1.07089 Alpha virt. eigenvalues -- 1.09955 1.13584 1.16484 1.20104 1.23835 Alpha virt. eigenvalues -- 1.28571 1.29212 1.38796 1.40995 1.42304 Alpha virt. eigenvalues -- 1.42741 1.46648 1.46881 1.47954 1.49935 Alpha virt. eigenvalues -- 1.54634 1.57482 1.60700 1.77346 1.78198 Alpha virt. eigenvalues -- 1.81651 1.84658 1.87125 1.87636 1.93879 Alpha virt. eigenvalues -- 1.95997 1.97864 2.00353 2.00530 2.02724 Alpha virt. eigenvalues -- 2.05321 2.06937 2.13810 2.13832 2.17227 Alpha virt. eigenvalues -- 2.23342 2.29501 2.29755 2.34011 2.42774 Alpha virt. eigenvalues -- 2.50018 2.57067 2.63835 2.64765 2.67523 Alpha virt. eigenvalues -- 2.71625 2.72206 2.79001 2.83152 2.92123 Alpha virt. eigenvalues -- 2.99025 3.02367 3.16131 3.37935 3.45062 Alpha virt. eigenvalues -- 3.96147 4.08067 4.10461 4.13916 4.31130 Alpha virt. eigenvalues -- 4.38375 4.38854 4.65981 4.77468 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20268 -14.37306 -10.33355 -10.25477 -10.20415 1 1 C 1S 0.00001 0.00003 -0.00010 0.99288 -0.00514 2 2S 0.00011 0.00021 -0.00018 0.04921 -0.00083 3 2PX 0.00002 0.00023 -0.00023 0.00085 0.00013 4 2PY 0.00006 -0.00007 -0.00023 -0.00014 -0.00034 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00044 -0.00025 -0.00242 -0.01764 0.00755 7 3PX -0.00007 -0.00002 0.00203 0.00836 -0.00331 8 3PY -0.00044 0.00009 0.00525 -0.00344 0.00320 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00007 0.00004 0.00005 -0.00853 -0.00024 11 4YY -0.00002 0.00004 -0.00005 -0.00902 -0.00042 12 4ZZ 0.00004 -0.00001 -0.00007 -0.00937 -0.00015 13 4XY 0.00014 0.00002 -0.00015 -0.00014 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 0.00001 0.00483 0.95938 17 2S 0.00000 0.00006 0.00019 -0.00059 0.04806 18 2PX 0.00004 -0.00002 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0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 0.00005 0.00005 0.00002 62 2S -0.00002 0.00003 0.00023 0.00010 -0.00020 63 2PX 0.00001 -0.00001 -0.00007 -0.00007 -0.00002 64 2PY -0.00001 0.00000 0.00007 -0.00002 -0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00022 -0.00052 -0.00272 -0.00535 0.00285 67 3PX 0.00013 -0.00033 -0.00143 -0.00191 0.00113 68 3PY 0.00012 0.00008 -0.00117 -0.00199 0.00115 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 -0.00007 0.00010 0.00000 71 4YY 0.00000 0.00001 0.00003 0.00001 0.00002 72 4ZZ -0.00001 0.00001 0.00008 0.00001 -0.00008 73 4XY 0.00000 -0.00001 0.00001 0.00001 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00006 0.00464 -0.00071 77 2S 0.00003 0.00003 -0.00032 -0.00046 -0.00002 78 2PX -0.00003 0.00002 0.00023 -0.00017 0.00000 79 2PY -0.00001 -0.00001 0.00004 -0.00027 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0.00089 -0.00791 -0.00097 -0.00097 0.00010 101 4YY 0.00039 -0.00831 -0.00043 0.00000 0.00006 102 4ZZ 0.00021 -0.00844 0.00003 0.00018 0.00000 103 4XY 0.00039 0.00032 -0.00052 0.00028 -0.00004 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.00013 0.00007 0.99286 0.00002 0.00001 107 2S 0.00011 0.00033 0.04965 -0.00022 -0.00001 108 2PX -0.00006 -0.00009 0.00038 -0.00007 -0.00002 109 2PY 0.00002 -0.00004 -0.00021 -0.00008 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00242 -0.00154 -0.00012 -0.00188 0.00069 112 3PX -0.00675 0.00055 0.00319 -0.00097 -0.00114 113 3PY -0.00247 0.00048 0.00091 0.00041 -0.00044 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00198 -0.00083 -0.00678 0.00009 -0.00001 116 4YY -0.00040 -0.00008 -0.00970 0.00000 -0.00003 117 4ZZ -0.00014 0.00005 -0.01018 -0.00012 -0.00001 118 4XY -0.00081 -0.00038 0.00154 0.00017 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.99262 0.00002 -0.00011 -0.00008 -0.00003 122 2S 0.02520 0.00014 0.00074 -0.00035 -0.00014 123 2PX -0.00156 -0.00023 0.00043 0.00005 0.00000 124 2PY -0.00052 -0.00006 0.00012 0.00006 0.00001 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.01843 0.00003 -0.00722 0.00197 0.00100 127 3PX -0.00278 -0.00022 0.00369 -0.00042 -0.00018 128 3PY -0.00085 -0.00017 0.00129 -0.00045 -0.00006 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00753 0.00028 -0.00055 -0.00024 -0.00009 131 4YY -0.00851 0.00004 0.00062 -0.00017 -0.00009 132 4ZZ -0.00860 0.00001 0.00075 -0.00021 -0.00009 133 4XY 0.00037 0.00011 -0.00049 0.00008 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00001 0.00003 0.00011 -0.00044 137 2S 0.00019 0.00002 0.00036 0.00142 0.00097 138 11 H 1S 0.00000 0.00001 0.00003 -0.00009 -0.00007 139 2S -0.00006 0.00001 0.00008 -0.00060 0.00106 140 12 H 1S 0.00000 0.00001 0.00003 0.00009 -0.00007 141 2S -0.00001 0.00002 0.00016 0.00077 -0.00025 142 13 H 1S 0.00001 0.00001 -0.00006 -0.00006 0.00004 143 2S 0.00005 -0.00002 -0.00046 -0.00044 0.00041 144 14 H 1S -0.00001 0.00005 0.00009 0.00011 -0.00006 145 2S -0.00008 -0.00004 0.00043 0.00141 -0.00037 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20302 -10.20205 -10.20061 -10.19891 -1.10470 1 1 C 1S 0.00137 -0.00102 -0.00502 -0.00008 -0.00557 2 2S 0.00033 -0.00008 -0.00088 -0.00031 0.01299 3 2PX -0.00001 0.00006 0.00026 0.00005 0.01002 4 2PY 0.00008 0.00004 0.00027 -0.00001 0.00062 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00640 -0.00224 0.00981 0.00494 0.00938 7 3PX 0.00272 0.00076 -0.00472 -0.00354 -0.02406 8 3PY -0.00188 0.00038 -0.00162 0.00078 -0.03728 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00010 -0.00004 -0.00028 -0.00006 0.00098 11 4YY 0.00019 -0.00004 -0.00040 -0.00001 -0.00020 12 4ZZ 0.00008 -0.00001 -0.00017 -0.00011 -0.00037 13 4XY -0.00003 0.00001 -0.00010 0.00001 0.00022 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.25538 0.00490 -0.00009 0.00354 -0.00150 17 2S -0.01349 0.00008 0.00009 0.00039 0.00182 18 2PX 0.00039 0.00001 0.00000 0.00000 0.00198 19 2PY 0.00005 0.00004 0.00002 0.00000 -0.00181 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01394 0.00163 -0.00395 -0.00584 0.02019 22 3PX -0.00436 -0.00108 0.00211 0.00247 0.01056 23 3PY -0.00317 -0.00071 0.00163 0.00246 -0.01096 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00197 -0.00002 0.00003 0.00009 0.00062 26 4YY 0.00213 -0.00003 0.00011 0.00001 0.00032 27 4ZZ 0.00223 -0.00011 0.00003 0.00004 -0.00022 28 4XY 0.00012 -0.00001 -0.00001 -0.00001 -0.00079 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.95714 -0.02257 0.00476 -0.06481 -0.00013 32 2S 0.04812 -0.00113 0.00000 -0.00392 0.00087 33 2PX 0.00021 0.00005 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0.00646 72 4ZZ -0.02454 73 4XY 0.01450 74 4XZ 0.00452 75 4YZ 0.00397 76 6 C 1S 1.99188 77 2S 0.71021 78 2PX 0.76269 79 2PY 0.74827 80 2PZ 0.57569 81 3S 0.51703 82 3PX 0.18517 83 3PY 0.20847 84 3PZ 0.43182 85 4XX 0.00145 86 4YY 0.01107 87 4ZZ -0.02441 88 4XY 0.01297 89 4XZ 0.00570 90 4YZ 0.00248 91 7 N 1S 1.99180 92 2S 0.76391 93 2PX 0.79079 94 2PY 0.88414 95 2PZ 0.86174 96 3S 0.91746 97 3PX 0.18893 98 3PY 0.53779 99 3PZ 0.56646 100 4XX 0.01469 101 4YY -0.02132 102 4ZZ -0.02301 103 4XY 0.01176 104 4XZ 0.00965 105 4YZ 0.00320 106 8 C 1S 1.99234 107 2S 0.73731 108 2PX 0.80075 109 2PY 0.57032 110 2PZ 0.59320 111 3S 0.19031 112 3PX -0.02684 113 3PY 0.23435 114 3PZ 0.26325 115 4XX 0.02384 116 4YY -0.02036 117 4ZZ -0.03445 118 4XY 0.03108 119 4XZ 0.03890 120 4YZ 0.00626 121 9 O 1S 1.99236 122 2S 0.91924 123 2PX 0.91655 124 2PY 0.95383 125 2PZ 0.99298 126 3S 1.00597 127 3PX 0.44014 128 3PY 0.57088 129 3PZ 0.60180 130 4XX 0.00101 131 4YY -0.00830 132 4ZZ -0.01072 133 4XY 0.01050 134 4XZ 0.00988 135 4YZ 0.00110 136 10 H 1S 0.53165 137 2S 0.32831 138 11 H 1S 0.53254 139 2S 0.32800 140 12 H 1S 0.53268 141 2S 0.33175 142 13 H 1S 0.53274 143 2S 0.32848 144 14 H 1S 0.53010 145 2S 0.32291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.555965 0.541220 -0.004700 -0.038335 -0.009739 0.522553 2 C 0.541220 4.998415 0.508334 -0.038073 -0.039896 -0.075802 3 C -0.004700 0.508334 4.871487 0.546206 -0.024801 -0.039620 4 C -0.038335 -0.038073 0.546206 4.857728 0.545574 -0.037031 5 C -0.009739 -0.039896 -0.024801 0.545574 4.858521 0.523292 6 C 0.522553 -0.075802 -0.039620 -0.037031 0.523292 4.981070 7 N 0.283934 -0.071207 0.007209 0.000290 0.004439 -0.062272 8 C -0.061970 -0.008085 0.000327 0.000008 -0.000146 0.004818 9 O -0.000241 0.000255 -0.000004 0.000000 0.000000 -0.000054 10 H -0.039811 0.353670 -0.041234 0.004671 0.000291 0.005490 11 H 0.003445 -0.036771 0.356317 -0.041113 0.004475 0.000806 12 H 0.000655 0.004834 -0.042397 0.361168 -0.042162 0.004495 13 H 0.003739 0.000681 0.004654 -0.041986 0.359475 -0.039186 14 H -0.038796 0.006314 0.000056 0.004836 -0.042000 0.351928 7 8 9 10 11 12 1 C 0.283934 -0.061970 -0.000241 -0.039811 0.003445 0.000655 2 C -0.071207 -0.008085 0.000255 0.353670 -0.036771 0.004834 3 C 0.007209 0.000327 -0.000004 -0.041234 0.356317 -0.042397 4 C 0.000290 0.000008 0.000000 0.004671 -0.041113 0.361168 5 C 0.004439 -0.000146 0.000000 0.000291 0.004475 -0.042162 6 C -0.062272 0.004818 -0.000054 0.005490 0.000806 0.004495 7 N 6.820045 0.560597 -0.031476 -0.009753 -0.000126 0.000004 8 C 0.560597 4.305656 0.594567 0.004372 -0.000007 0.000000 9 O -0.031476 0.594567 7.834002 0.000154 0.000000 0.000000 10 H -0.009753 0.004372 0.000154 0.588023 -0.005613 -0.000163 11 H -0.000126 -0.000007 0.000000 -0.005613 0.584662 -0.005357 12 H 0.000004 0.000000 0.000000 -0.000163 -0.005357 0.588914 13 H -0.000113 0.000001 0.000000 0.000015 -0.000189 -0.005398 14 H -0.003597 0.000128 -0.000003 -0.000156 0.000015 -0.000155 13 14 1 C 0.003739 -0.038796 2 C 0.000681 0.006314 3 C 0.004654 0.000056 4 C -0.041986 0.004836 5 C 0.359475 -0.042000 6 C -0.039186 0.351928 7 N -0.000113 -0.003597 8 C 0.000001 0.000128 9 O 0.000000 -0.000003 10 H 0.000015 -0.000156 11 H -0.000189 0.000015 12 H -0.005398 -0.000155 13 H 0.585445 -0.005915 14 H -0.005915 0.580348 Mulliken atomic charges: 1 1 C 0.282081 2 C -0.143889 3 C -0.141836 4 C -0.123943 5 C -0.137325 6 C -0.140487 7 N -0.497973 8 C 0.599735 9 O -0.397199 10 H 0.140044 11 H 0.139456 12 H 0.135562 13 H 0.138777 14 H 0.146996 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282081 2 C -0.003845 3 C -0.002380 4 C 0.011619 5 C 0.001452 6 C 0.006509 7 N -0.497973 8 C 0.599735 9 O -0.397199 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 0.587906 2 C -0.110797 3 C 0.016233 4 C -0.067935 5 C 0.040686 6 C -0.104027 7 N -0.971369 8 C 1.324562 9 O -0.853195 10 H 0.030530 11 H 0.019119 12 H 0.021763 13 H 0.020342 14 H 0.046182 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587906 2 C -0.080268 3 C 0.035352 4 C -0.046172 5 C 0.061029 6 C -0.057845 7 N -0.971369 8 C 1.324562 9 O -0.853195 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): = 1318.5912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4963 Y= 0.2452 Z= 0.0005 Tot= 2.5083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5574 YY= -45.6198 ZZ= -52.5929 XY= -0.4415 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6341 YY= 5.3035 ZZ= -1.6695 XY= -0.4415 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.7974 YYY= 1.7042 ZZZ= -0.0075 XYY= -0.7733 XXY= -5.1512 XXZ= 0.0134 XZZ= 11.4343 YZZ= 0.0638 YYZ= 0.0003 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1425.5601 YYYY= -289.8927 ZZZZ= -50.8017 XXXY= -22.0189 XXXZ= 0.1555 YYYX= 4.5543 YYYZ= -0.0022 ZZZX= 0.1488 ZZZY= -0.0023 XXYY= -257.3026 XXZZ= -235.9393 YYZZ= -66.3063 XXYZ= 0.0049 YYXZ= 0.0430 ZZXY= 1.5492 N-N= 3.729706521165D+02 E-N=-1.675144062127D+03 KE= 3.959230235410D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20268 29.02495 2 (A)--O -14.37306 21.95597 3 (A)--O -10.33355 15.88125 4 (A)--O -10.25477 15.88368 5 (A)--O -10.20415 15.87727 6 (A)--O -10.20302 15.88256 7 (A)--O -10.20205 15.87750 8 (A)--O -10.20061 15.88194 9 (A)--O -10.19891 15.88218 10 (A)--O -1.10470 2.77423 11 (A)--O -0.96962 2.12823 12 (A)--O -0.86167 1.57136 13 (A)--O -0.76774 1.73269 14 (A)--O -0.75779 1.61089 15 (A)--O -0.65370 1.71929 16 (A)--O -0.62016 1.46211 17 (A)--O -0.56503 1.39316 18 (A)--O -0.51009 1.88545 19 (A)--O -0.49766 1.98459 20 (A)--O -0.48007 1.47112 21 (A)--O -0.46730 1.57121 22 (A)--O -0.45264 1.34394 23 (A)--O -0.44150 1.62184 24 (A)--O -0.43252 1.27841 25 (A)--O -0.38917 1.19842 26 (A)--O -0.37475 1.44691 27 (A)--O -0.36239 1.43250 28 (A)--O -0.32628 1.54303 29 (A)--O -0.30738 2.04060 30 (A)--O -0.26272 1.12227 31 (A)--O -0.23715 1.48195 32 (A)--V -0.02318 1.54703 33 (A)--V -0.01152 1.36407 34 (A)--V 0.01228 2.03633 35 (A)--V 0.07913 2.03188 36 (A)--V 0.09073 1.06728 37 (A)--V 0.11865 1.74366 38 (A)--V 0.14038 1.28159 39 (A)--V 0.15039 1.12958 40 (A)--V 0.16709 1.87755 41 (A)--V 0.17864 1.18435 42 (A)--V 0.17966 1.34381 43 (A)--V 0.26357 1.91822 44 (A)--V 0.28319 1.67314 45 (A)--V 0.29322 1.49778 46 (A)--V 0.32285 1.81898 47 (A)--V 0.35508 2.03312 48 (A)--V 0.41320 1.49143 49 (A)--V 0.43403 1.65234 50 (A)--V 0.48378 1.88611 51 (A)--V 0.49342 2.24545 52 (A)--V 0.52431 1.97142 53 (A)--V 0.52628 2.29706 54 (A)--V 0.53961 1.75422 55 (A)--V 0.56328 2.61835 56 (A)--V 0.57795 2.27837 57 (A)--V 0.58736 2.04248 58 (A)--V 0.58846 2.41234 59 (A)--V 0.60212 2.07780 60 (A)--V 0.60471 1.97994 61 (A)--V 0.60763 2.11154 62 (A)--V 0.63559 2.37607 63 (A)--V 0.65292 2.20531 64 (A)--V 0.67244 2.21072 65 (A)--V 0.74638 2.56206 66 (A)--V 0.75193 2.22238 67 (A)--V 0.78527 2.53667 68 (A)--V 0.81412 2.68919 69 (A)--V 0.82821 2.74947 70 (A)--V 0.83107 2.74798 71 (A)--V 0.83833 2.72886 72 (A)--V 0.85424 2.53003 73 (A)--V 0.87972 2.68561 74 (A)--V 0.90284 2.55441 75 (A)--V 0.92990 2.68084 76 (A)--V 0.95769 2.70219 77 (A)--V 0.98144 2.52575 78 (A)--V 1.00460 3.61802 79 (A)--V 1.02111 3.27274 80 (A)--V 1.03662 2.68031 81 (A)--V 1.07089 2.68427 82 (A)--V 1.09955 2.57806 83 (A)--V 1.13584 2.41342 84 (A)--V 1.16484 2.34468 85 (A)--V 1.20104 2.72207 86 (A)--V 1.23835 2.39774 87 (A)--V 1.28571 2.66944 88 (A)--V 1.29212 2.50840 89 (A)--V 1.38796 2.46299 90 (A)--V 1.40995 2.61881 91 (A)--V 1.42304 2.59918 92 (A)--V 1.42741 2.55675 93 (A)--V 1.46648 2.58817 94 (A)--V 1.46881 2.67245 95 (A)--V 1.47954 2.66914 96 (A)--V 1.49935 2.69038 97 (A)--V 1.54634 2.77780 98 (A)--V 1.57482 2.75921 99 (A)--V 1.60700 2.93332 100 (A)--V 1.77346 3.16464 101 (A)--V 1.78198 3.06109 102 (A)--V 1.81651 3.14031 103 (A)--V 1.84658 2.98592 104 (A)--V 1.87125 3.25596 105 (A)--V 1.87636 3.17839 106 (A)--V 1.93879 3.42089 107 (A)--V 1.95997 3.48644 108 (A)--V 1.97864 3.36387 109 (A)--V 2.00353 3.23581 110 (A)--V 2.00530 3.25019 111 (A)--V 2.02724 3.28791 112 (A)--V 2.05321 3.62597 113 (A)--V 2.06937 3.59789 114 (A)--V 2.13810 3.54447 115 (A)--V 2.13832 3.34548 116 (A)--V 2.17227 3.59028 117 (A)--V 2.23342 3.46227 118 (A)--V 2.29501 3.56764 119 (A)--V 2.29755 3.56865 120 (A)--V 2.34011 3.95676 121 (A)--V 2.42774 3.74466 122 (A)--V 2.50018 4.07380 123 (A)--V 2.57067 4.06664 124 (A)--V 2.63835 3.92997 125 (A)--V 2.64765 4.38397 126 (A)--V 2.67523 4.41440 127 (A)--V 2.71625 4.57149 128 (A)--V 2.72206 4.54343 129 (A)--V 2.79001 4.46072 130 (A)--V 2.83152 4.82432 131 (A)--V 2.92123 5.06154 132 (A)--V 2.99025 4.41446 133 (A)--V 3.02367 5.67874 134 (A)--V 3.16131 5.03096 135 (A)--V 3.37935 5.96538 136 (A)--V 3.45062 5.55571 137 (A)--V 3.96147 10.40318 138 (A)--V 4.08067 10.20420 139 (A)--V 4.10461 10.20228 140 (A)--V 4.13916 10.11643 141 (A)--V 4.31130 10.18287 142 (A)--V 4.38375 10.29495 143 (A)--V 4.38854 10.53485 144 (A)--V 4.65981 11.14438 145 (A)--V 4.77468 11.24481 Total kinetic energy from orbitals= 3.959230235411D+02 Exact polarizability: 126.933 4.810 77.915 -0.023 -0.001 27.980 Approx polarizability: 209.779 16.323 135.526 -0.038 -0.003 41.679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008705 -0.000030512 -0.000000611 2 6 -0.000011616 -0.000001235 0.000000074 3 6 0.000001662 0.000015775 -0.000000199 4 6 0.000022273 -0.000011690 0.000000144 5 6 -0.000019205 -0.000012075 -0.000000108 6 6 0.000010994 0.000036686 -0.000000073 7 7 0.000020706 0.000020665 -0.000002516 8 6 -0.000023317 -0.000001033 0.000007788 9 8 -0.000001998 -0.000006138 -0.000004417 10 1 0.000000514 -0.000003532 -0.000000018 11 1 0.000001442 -0.000008983 -0.000000025 12 1 0.000003353 -0.000001353 0.000000000 13 1 0.000006221 0.000002768 -0.000000048 14 1 -0.000002325 0.000000657 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036686 RMS 0.000011649 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000009( 1) -0.000031( 15) -0.000001( 29) 2 C -0.000012( 2) -0.000001( 16) 0.000000( 30) 3 C 0.000002( 3) 0.000016( 17) 0.000000( 31) 4 C 0.000022( 4) -0.000012( 18) 0.000000( 32) 5 C -0.000019( 5) -0.000012( 19) 0.000000( 33) 6 C 0.000011( 6) 0.000037( 20) 0.000000( 34) 7 N 0.000021( 7) 0.000021( 21) -0.000003( 35) 8 C -0.000023( 8) -0.000001( 22) 0.000008( 36) 9 O -0.000002( 9) -0.000006( 23) -0.000004( 37) 10 H 0.000001( 10) -0.000004( 24) 0.000000( 38) 11 H 0.000001( 11) -0.000009( 25) 0.000000( 39) 12 H 0.000003( 12) -0.000001( 26) 0.000000( 40) 13 H 0.000006( 13) 0.000003( 27) 0.000000( 41) 14 H -0.000002( 14) 0.000001( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000036686 RMS 0.000011649 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 372.9706521165 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) = -399.734597762 A.U. after 11 cycles Convg = 0.4190D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 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. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 77.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20735 -14.37665 -10.33738 -10.25310 -10.20234 Alpha occ. eigenvalues -- -10.19951 -10.19851 -10.19772 -10.19458 -1.10997 Alpha occ. eigenvalues -- -0.97216 -0.85926 -0.76591 -0.75489 -0.65238 Alpha occ. eigenvalues -- -0.61734 -0.56275 -0.51290 -0.49762 -0.48035 Alpha occ. eigenvalues -- -0.47165 -0.45046 -0.44165 -0.42992 -0.38858 Alpha occ. eigenvalues -- -0.37070 -0.35969 -0.32655 -0.31051 -0.25968 Alpha occ. eigenvalues -- -0.23624 Alpha virt. eigenvalues -- -0.02194 -0.00843 0.00866 0.07768 0.09548 Alpha virt. eigenvalues -- 0.11582 0.14288 0.15431 0.16890 0.18235 Alpha virt. eigenvalues -- 0.18597 0.26625 0.28364 0.29731 0.32476 Alpha virt. eigenvalues -- 0.35696 0.40884 0.43493 0.48094 0.49367 Alpha virt. eigenvalues -- 0.52625 0.52689 0.54217 0.56522 0.57924 Alpha virt. eigenvalues -- 0.58967 0.59035 0.60483 0.60954 0.61172 Alpha virt. eigenvalues -- 0.63656 0.65611 0.67540 0.74126 0.75436 Alpha virt. eigenvalues -- 0.78390 0.81155 0.83205 0.83530 0.83694 Alpha virt. eigenvalues -- 0.85731 0.88184 0.90626 0.93232 0.95845 Alpha virt. eigenvalues -- 0.98364 1.00239 1.01475 1.03741 1.06788 Alpha virt. eigenvalues -- 1.10051 1.13861 1.16865 1.20121 1.24104 Alpha virt. eigenvalues -- 1.28452 1.29024 1.38966 1.40801 1.42514 Alpha virt. eigenvalues -- 1.42913 1.46460 1.47030 1.48313 1.50251 Alpha virt. eigenvalues -- 1.54364 1.57169 1.60456 1.77468 1.78232 Alpha virt. eigenvalues -- 1.81529 1.84371 1.86938 1.87969 1.94139 Alpha virt. eigenvalues -- 1.96282 1.97743 1.99939 2.00259 2.02619 Alpha virt. eigenvalues -- 2.05564 2.07067 2.14089 2.14116 2.17418 Alpha virt. eigenvalues -- 2.23635 2.29773 2.30030 2.33865 2.42713 Alpha virt. eigenvalues -- 2.50185 2.57365 2.64120 2.64905 2.67745 Alpha virt. eigenvalues -- 2.71894 2.72504 2.79147 2.82930 2.91974 Alpha virt. eigenvalues -- 2.98624 3.02132 3.15960 3.37871 3.45138 Alpha virt. eigenvalues -- 3.95769 4.08417 4.10753 4.14157 4.31375 Alpha virt. eigenvalues -- 4.38206 4.38870 4.65933 4.77303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.567961 0.542068 -0.005016 -0.038636 -0.009729 0.522111 2 C 0.542068 4.996521 0.509520 -0.037958 -0.039996 -0.074787 3 C -0.005016 0.509520 4.869382 0.545997 -0.025187 -0.039745 4 C -0.038636 -0.037958 0.545997 4.852818 0.545574 -0.036991 5 C -0.009729 -0.039996 -0.025187 0.545574 4.855112 0.523904 6 C 0.522111 -0.074787 -0.039745 -0.036991 0.523904 4.979804 7 N 0.278213 -0.070982 0.007168 0.000263 0.004429 -0.062132 8 C -0.062423 -0.008007 0.000323 0.000009 -0.000142 0.004755 9 O -0.000195 0.000253 -0.000004 0.000000 0.000000 -0.000055 10 H -0.041373 0.352980 -0.041124 0.004729 0.000268 0.005534 11 H 0.003475 -0.037379 0.357041 -0.039781 0.004441 0.000805 12 H 0.000669 0.004717 -0.041303 0.362566 -0.040632 0.004386 13 H 0.003714 0.000691 0.004581 -0.040400 0.360548 -0.039067 14 H -0.040700 0.006254 0.000055 0.004863 -0.041299 0.352320 7 8 9 10 11 12 1 C 0.278213 -0.062423 -0.000195 -0.041373 0.003475 0.000669 2 C -0.070982 -0.008007 0.000253 0.352980 -0.037379 0.004717 3 C 0.007168 0.000323 -0.000004 -0.041124 0.357041 -0.041303 4 C 0.000263 0.000009 0.000000 0.004729 -0.039781 0.362566 5 C 0.004429 -0.000142 0.000000 0.000268 0.004441 -0.040632 6 C -0.062132 0.004755 -0.000055 0.005534 0.000805 0.004386 7 N 6.819824 0.564410 -0.031726 -0.009863 -0.000124 0.000004 8 C 0.564410 4.308167 0.594060 0.004451 -0.000007 0.000000 9 O -0.031726 0.594060 7.846790 0.000139 0.000000 0.000000 10 H -0.009863 0.004451 0.000139 0.595956 -0.005655 -0.000162 11 H -0.000124 -0.000007 0.000000 -0.005655 0.578711 -0.005195 12 H 0.000004 0.000000 0.000000 -0.000162 -0.005195 0.572667 13 H -0.000111 0.000001 0.000000 0.000015 -0.000185 -0.005190 14 H -0.003661 0.000155 -0.000003 -0.000158 0.000015 -0.000152 13 14 1 C 0.003714 -0.040700 2 C 0.000691 0.006254 3 C 0.004581 0.000055 4 C -0.040400 0.004863 5 C 0.360548 -0.041299 6 C -0.039067 0.352320 7 N -0.000111 -0.003661 8 C 0.000001 0.000155 9 O 0.000000 -0.000003 10 H 0.000015 -0.000158 11 H -0.000185 0.000015 12 H -0.005190 -0.000152 13 H 0.574142 -0.005861 14 H -0.005861 0.583400 Mulliken atomic charges: 1 1 C 0.279861 2 C -0.143893 3 C -0.141687 4 C -0.123054 5 C -0.137290 6 C -0.140841 7 N -0.495711 8 C 0.594249 9 O -0.409259 10 H 0.134264 11 H 0.143838 12 H 0.147626 13 H 0.147123 14 H 0.144774 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.279861 2 C -0.009629 3 C 0.002150 4 C 0.024573 5 C 0.009833 6 C 0.003933 7 N -0.495711 8 C 0.594249 9 O -0.409259 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 0.561915 2 C -0.104642 3 C 0.010149 4 C -0.058987 5 C 0.036300 6 C -0.096149 7 N -0.940908 8 C 1.313208 9 O -0.873799 10 H 0.026332 11 H 0.022860 12 H 0.031893 13 H 0.027405 14 H 0.044422 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.561915 2 C -0.078310 3 C 0.033009 4 C -0.027094 5 C 0.063705 6 C -0.051727 7 N -0.940908 8 C 1.313208 9 O -0.873799 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): = 1318.4423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1051 Y= 0.2220 Z= 0.0006 Tot= 3.1130 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4709 YY= -45.5182 ZZ= -52.5807 XY= -0.5393 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6143 YY= 5.3384 ZZ= -1.7241 XY= -0.5393 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.6274 YYY= 1.6897 ZZZ= -0.0073 XYY= -1.5971 XXY= -5.3363 XXZ= 0.0148 XZZ= 11.0998 YZZ= 0.0569 YYZ= 0.0005 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.1474 YYYY= -289.2504 ZZZZ= -50.7709 XXXY= -23.2682 XXXZ= 0.1556 YYYX= 4.3769 YYYZ= -0.0021 ZZZX= 0.1487 ZZZY= -0.0023 XXYY= -255.8078 XXZZ= -235.7248 YYZZ= -66.2479 XXYZ= 0.0051 YYXZ= 0.0427 ZZXY= 1.5092 N-N= 3.729706521165D+02 E-N=-1.675185253533D+03 KE= 3.959281629060D+02 Exact polarizability: 126.568 4.864 77.863 -0.022 -0.001 27.988 Approx polarizability: 209.348 16.488 135.533 -0.038 -0.003 41.693 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002626413 0.000029029 -0.000000066 2 6 0.000333892 -0.000308725 0.000000055 3 6 0.000008232 0.000136153 -0.000000156 4 6 -0.000067741 0.000017417 0.000000213 5 6 -0.000215654 -0.000230157 0.000000002 6 6 0.000415946 0.000236443 -0.000000140 7 7 0.003962358 0.001274751 -0.000003174 8 6 -0.005625775 -0.002168930 0.000008485 9 8 0.003724142 0.000984077 -0.000004840 10 1 0.000062300 0.000123220 -0.000000088 11 1 -0.000056644 -0.000105761 -0.000000062 12 1 0.000176891 -0.000063013 -0.000000102 13 1 0.000025192 0.000172791 -0.000000107 14 1 -0.000116728 -0.000097294 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.005625775 RMS 0.001346039 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 372.9706521165 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) = -399.730886380 A.U. after 11 cycles Convg = 0.5172D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 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. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 77.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19807 -14.36953 -10.32972 -10.25645 -10.20675 Alpha occ. eigenvalues -- -10.20618 -10.20575 -10.20326 -10.20293 -1.09946 Alpha occ. eigenvalues -- -0.96714 -0.86413 -0.76962 -0.76072 -0.65506 Alpha occ. eigenvalues -- -0.62299 -0.56736 -0.51052 -0.49452 -0.48046 Alpha occ. eigenvalues -- -0.46305 -0.45539 -0.44086 -0.43443 -0.38998 Alpha occ. eigenvalues -- -0.37878 -0.36512 -0.32597 -0.30411 -0.26579 Alpha occ. eigenvalues -- -0.23790 Alpha virt. eigenvalues -- -0.02460 -0.01459 0.01581 0.08057 0.08554 Alpha virt. eigenvalues -- 0.12042 0.13831 0.14634 0.16544 0.17236 Alpha virt. eigenvalues -- 0.17690 0.26074 0.28263 0.28915 0.32092 Alpha virt. eigenvalues -- 0.35338 0.41709 0.43341 0.48609 0.49305 Alpha virt. eigenvalues -- 0.52268 0.52540 0.53706 0.56134 0.57589 Alpha virt. eigenvalues -- 0.58428 0.58817 0.59947 0.60003 0.60377 Alpha virt. eigenvalues -- 0.63470 0.64977 0.66949 0.74960 0.75117 Alpha virt. eigenvalues -- 0.78633 0.81701 0.82318 0.82593 0.84134 Alpha virt. eigenvalues -- 0.85161 0.87726 0.89951 0.92703 0.95763 Alpha virt. eigenvalues -- 0.97923 1.00631 1.02746 1.03611 1.07341 Alpha virt. eigenvalues -- 1.09938 1.13312 1.16106 1.20092 1.23563 Alpha virt. eigenvalues -- 1.28691 1.29394 1.38605 1.41063 1.42189 Alpha virt. eigenvalues -- 1.42546 1.46750 1.46871 1.47597 1.49622 Alpha virt. eigenvalues -- 1.54911 1.57796 1.60940 1.77197 1.78141 Alpha virt. eigenvalues -- 1.81786 1.84937 1.87157 1.87466 1.93624 Alpha virt. eigenvalues -- 1.95705 1.97990 2.00763 2.00797 2.02828 Alpha virt. eigenvalues -- 2.05077 2.06819 2.13531 2.13547 2.17043 Alpha virt. eigenvalues -- 2.23048 2.29224 2.29486 2.34156 2.42838 Alpha virt. eigenvalues -- 2.49844 2.56767 2.63550 2.64622 2.67298 Alpha virt. eigenvalues -- 2.71352 2.71907 2.78845 2.83369 2.92267 Alpha virt. eigenvalues -- 2.99424 3.02622 3.16301 3.37988 3.44998 Alpha virt. eigenvalues -- 3.96517 4.07713 4.10168 4.13679 4.30874 Alpha virt. eigenvalues -- 4.38192 4.39198 4.66009 4.77653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.544465 0.540186 -0.004377 -0.038033 -0.009756 0.522785 2 C 0.540186 5.000614 0.507050 -0.038210 -0.039780 -0.076860 3 C -0.004377 0.507050 4.873787 0.546317 -0.024410 -0.039471 4 C -0.038033 -0.038210 0.546317 4.863040 0.545527 -0.037084 5 C -0.009756 -0.039780 -0.024410 0.545527 4.862168 0.522575 6 C 0.522785 -0.076860 -0.039471 -0.037084 0.522575 4.982655 7 N 0.289745 -0.071424 0.007247 0.000318 0.004448 -0.062413 8 C -0.061538 -0.008158 0.000331 0.000007 -0.000150 0.004882 9 O -0.000288 0.000257 -0.000004 0.000000 0.000000 -0.000053 10 H -0.038292 0.354302 -0.041332 0.004613 0.000314 0.005447 11 H 0.003414 -0.036142 0.355549 -0.042472 0.004509 0.000807 12 H 0.000639 0.004956 -0.043522 0.359497 -0.043747 0.004609 13 H 0.003765 0.000669 0.004730 -0.043622 0.358268 -0.039292 14 H -0.036920 0.006374 0.000058 0.004808 -0.042680 0.351525 7 8 9 10 11 12 1 C 0.289745 -0.061538 -0.000288 -0.038292 0.003414 0.000639 2 C -0.071424 -0.008158 0.000257 0.354302 -0.036142 0.004956 3 C 0.007247 0.000331 -0.000004 -0.041332 0.355549 -0.043522 4 C 0.000318 0.000007 0.000000 0.004613 -0.042472 0.359497 5 C 0.004448 -0.000150 0.000000 0.000314 0.004509 -0.043747 6 C -0.062413 0.004882 -0.000053 0.005447 0.000807 0.004609 7 N 6.820077 0.556703 -0.031216 -0.009647 -0.000128 0.000004 8 C 0.556703 4.303523 0.594901 0.004298 -0.000007 0.000000 9 O -0.031216 0.594901 7.821306 0.000168 0.000000 0.000000 10 H -0.009647 0.004298 0.000168 0.580223 -0.005573 -0.000165 11 H -0.000128 -0.000007 0.000000 -0.005573 0.590685 -0.005526 12 H 0.000004 0.000000 0.000000 -0.000165 -0.005526 0.605721 13 H -0.000115 0.000001 0.000000 0.000015 -0.000193 -0.005615 14 H -0.003530 0.000102 -0.000003 -0.000154 0.000016 -0.000157 13 14 1 C 0.003765 -0.036920 2 C 0.000669 0.006374 3 C 0.004730 0.000058 4 C -0.043622 0.004808 5 C 0.358268 -0.042680 6 C -0.039292 0.351525 7 N -0.000115 -0.003530 8 C 0.000001 0.000102 9 O 0.000000 -0.000003 10 H 0.000015 -0.000154 11 H -0.000193 0.000016 12 H -0.005615 -0.000157 13 H 0.597013 -0.005971 14 H -0.005971 0.577312 Mulliken atomic charges: 1 1 C 0.284203 2 C -0.143834 3 C -0.141952 4 C -0.124706 5 C -0.137286 6 C -0.140111 7 N -0.500069 8 C 0.605105 9 O -0.385068 10 H 0.145783 11 H 0.135060 12 H 0.123307 13 H 0.130346 14 H 0.149221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.284203 2 C 0.001949 3 C -0.006892 4 C -0.001399 5 C -0.006939 6 C 0.009110 7 N -0.500069 8 C 0.605105 9 O -0.385068 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 0.613338 2 C -0.116999 3 C 0.022441 4 C -0.076977 5 C 0.045164 6 C -0.111911 7 N -1.000679 8 C 1.335448 9 O -0.832682 10 H 0.034699 11 H 0.015409 12 H 0.011521 13 H 0.013261 14 H 0.047967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.613338 2 C -0.082299 3 C 0.037849 4 C -0.065456 5 C 0.058425 6 C -0.063944 7 N -1.000679 8 C 1.335448 9 O -0.832682 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): = 1318.7458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8856 Y= 0.2682 Z= 0.0004 Tot= 1.9045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6492 YY= -45.7230 ZZ= -52.6058 XY= -0.3443 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6565 YY= 5.2696 ZZ= -1.6131 XY= -0.3443 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.9282 YYY= 1.7182 ZZZ= -0.0077 XYY= 0.0551 XXY= -4.9670 XXZ= 0.0119 XZZ= 11.7701 YZZ= 0.0704 YYZ= 0.0002 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1424.1150 YYYY= -290.5476 ZZZZ= -50.8341 XXXY= -20.7628 XXXZ= 0.1554 YYYX= 4.7266 YYYZ= -0.0022 ZZZX= 0.1490 ZZZY= -0.0024 XXYY= -258.8142 XXZZ= -236.1606 YYZZ= -66.3665 XXYZ= 0.0047 YYXZ= 0.0433 ZZXY= 1.5889 N-N= 3.729706521165D+02 E-N=-1.675102429769D+03 KE= 3.959179115752D+02 Exact polarizability: 127.395 4.746 77.962 -0.023 -0.001 27.971 Approx polarizability: 210.443 16.133 135.516 -0.038 -0.003 41.667 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002822750 -0.000063494 -0.000001181 2 6 -0.000358671 0.000335879 0.000000101 3 6 -0.000003304 -0.000132065 -0.000000253 4 6 0.000051858 0.000032595 0.000000072 5 6 0.000271401 0.000181390 -0.000000226 6 6 -0.000535591 -0.000267291 0.000000002 7 7 -0.004169384 -0.001253296 -0.000001821 8 6 0.005682398 0.002139776 0.000007076 9 8 -0.003627989 -0.000970903 -0.000003997 10 1 -0.000045117 -0.000114053 0.000000052 11 1 0.000066709 0.000120195 0.000000012 12 1 -0.000220473 0.000076973 0.000000110 13 1 -0.000053985 -0.000175319 0.000000014 14 1 0.000119397 0.000089612 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682398 RMS 0.001369495 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 372.9706521165 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) = -399.732472196 A.U. after 10 cycles Convg = 0.4464D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 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. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 77.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20257 -14.37274 -10.33330 -10.25487 -10.20559 Alpha occ. eigenvalues -- -10.20475 -10.20116 -10.19952 -10.19942 -1.10467 Alpha occ. eigenvalues -- -0.96931 -0.86190 -0.76794 -0.75803 -0.65386 Alpha occ. eigenvalues -- -0.62042 -0.56526 -0.51044 -0.49793 -0.48018 Alpha occ. eigenvalues -- -0.46712 -0.45303 -0.44171 -0.43272 -0.38932 Alpha occ. eigenvalues -- -0.37507 -0.36252 -0.32639 -0.30697 -0.26297 Alpha occ. eigenvalues -- -0.23727 Alpha virt. eigenvalues -- -0.02342 -0.01179 0.01225 0.07919 0.08997 Alpha virt. eigenvalues -- 0.11790 0.14020 0.14933 0.16693 0.17645 Alpha virt. eigenvalues -- 0.18263 0.26346 0.28271 0.29332 0.32229 Alpha virt. eigenvalues -- 0.35506 0.41318 0.43376 0.48369 0.49328 Alpha virt. eigenvalues -- 0.52419 0.52597 0.53935 0.56346 0.57773 Alpha virt. eigenvalues -- 0.58722 0.58862 0.60189 0.60339 0.60786 Alpha virt. eigenvalues -- 0.63619 0.65266 0.67192 0.74624 0.75191 Alpha virt. eigenvalues -- 0.78522 0.81348 0.82903 0.82972 0.83897 Alpha virt. eigenvalues -- 0.85401 0.87967 0.90353 0.92841 0.95752 Alpha virt. eigenvalues -- 0.98083 1.00447 1.02088 1.03645 1.07105 Alpha virt. eigenvalues -- 1.09949 1.13573 1.16460 1.20138 1.23812 Alpha virt. eigenvalues -- 1.28593 1.29229 1.38774 1.41004 1.42272 Alpha virt. eigenvalues -- 1.42734 1.46656 1.46865 1.47913 1.49910 Alpha virt. eigenvalues -- 1.54646 1.57484 1.60691 1.77313 1.78226 Alpha virt. eigenvalues -- 1.81635 1.84675 1.87107 1.87598 1.93846 Alpha virt. eigenvalues -- 1.95966 1.97865 2.00365 2.00541 2.02711 Alpha virt. eigenvalues -- 2.05296 2.06893 2.13798 2.13803 2.17210 Alpha virt. eigenvalues -- 2.23308 2.29477 2.29724 2.34057 2.42778 Alpha virt. eigenvalues -- 2.49967 2.57014 2.63808 2.64781 2.67496 Alpha virt. eigenvalues -- 2.71599 2.72179 2.79004 2.83127 2.92092 Alpha virt. eigenvalues -- 2.99040 3.02362 3.16141 3.37957 3.45048 Alpha virt. eigenvalues -- 3.96161 4.08043 4.10425 4.13889 4.31109 Alpha virt. eigenvalues -- 4.38369 4.38832 4.65976 4.77470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.555338 0.541254 -0.004507 -0.038206 -0.009818 0.521240 2 C 0.541254 5.002384 0.507876 -0.037881 -0.039692 -0.076315 3 C -0.004507 0.507876 4.875615 0.546270 -0.024830 -0.039471 4 C -0.038206 -0.037881 0.546270 4.858677 0.545457 -0.037339 5 C -0.009818 -0.039692 -0.024830 0.545457 4.855456 0.523321 6 C 0.521240 -0.076315 -0.039471 -0.037339 0.523321 4.979049 7 N 0.286002 -0.071460 0.007187 0.000301 0.004419 -0.062304 8 C -0.061872 -0.008537 0.000347 0.000008 -0.000151 0.004938 9 O -0.000263 0.000263 -0.000004 0.000000 0.000000 -0.000054 10 H -0.039787 0.352229 -0.042835 0.004754 0.000261 0.005622 11 H 0.003549 -0.038232 0.354834 -0.042021 0.004577 0.000782 12 H 0.000651 0.004863 -0.043652 0.360855 -0.041432 0.004514 13 H 0.003627 0.000703 0.004569 -0.041649 0.360431 -0.037581 14 H -0.038207 0.006147 0.000099 0.004716 -0.040415 0.353443 7 8 9 10 11 12 1 C 0.286002 -0.061872 -0.000263 -0.039787 0.003549 0.000651 2 C -0.071460 -0.008537 0.000263 0.352229 -0.038232 0.004863 3 C 0.007187 0.000347 -0.000004 -0.042835 0.354834 -0.043652 4 C 0.000301 0.000008 0.000000 0.004754 -0.042021 0.360855 5 C 0.004419 -0.000151 0.000000 0.000261 0.004577 -0.041432 6 C -0.062304 0.004938 -0.000054 0.005622 0.000782 0.004514 7 N 6.815829 0.558140 -0.031611 -0.009803 -0.000128 0.000004 8 C 0.558140 4.309210 0.594145 0.004419 -0.000007 0.000000 9 O -0.031611 0.594145 7.837004 0.000152 0.000000 0.000000 10 H -0.009803 0.004419 0.000152 0.599245 -0.005840 -0.000166 11 H -0.000128 -0.000007 0.000000 -0.005840 0.599460 -0.005496 12 H 0.000004 0.000000 0.000000 -0.000166 -0.005496 0.592134 13 H -0.000111 0.000001 0.000000 0.000015 -0.000190 -0.005330 14 H -0.003583 0.000119 -0.000003 -0.000156 0.000015 -0.000153 13 14 1 C 0.003627 -0.038207 2 C 0.000703 0.006147 3 C 0.004569 0.000099 4 C -0.041649 0.004716 5 C 0.360431 -0.040415 6 C -0.037581 0.353443 7 N -0.000111 -0.003583 8 C 0.000001 0.000119 9 O 0.000000 -0.000003 10 H 0.000015 -0.000156 11 H -0.000190 0.000015 12 H -0.005330 -0.000153 13 H 0.573965 -0.005680 14 H -0.005680 0.565950 Mulliken atomic charges: 1 1 C 0.281001 2 C -0.143602 3 C -0.141498 4 C -0.123940 5 C -0.137585 6 C -0.139843 7 N -0.492882 8 C 0.599240 9 O -0.399628 10 H 0.131891 11 H 0.128699 12 H 0.133209 13 H 0.147231 14 H 0.157708 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.281001 2 C -0.011711 3 C -0.012799 4 C 0.009268 5 C 0.009646 6 C 0.017866 7 N -0.492882 8 C 0.599240 9 O -0.399628 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 0.590207 2 C -0.111568 3 C 0.013540 4 C -0.068102 5 C 0.043676 6 C -0.104375 7 N -0.967835 8 C 1.324115 9 O -0.856436 10 H 0.024902 11 H 0.010383 12 H 0.019823 13 H 0.027403 14 H 0.054266 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.590207 2 C -0.086666 3 C 0.023923 4 C -0.048279 5 C 0.071079 6 C -0.050109 7 N -0.967835 8 C 1.324115 9 O -0.856436 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): = 1318.6749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5193 Y= -0.1290 Z= 0.0005 Tot= 2.5226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6568 YY= -45.6336 ZZ= -52.5922 XY= -0.1187 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6960 YY= 5.3272 ZZ= -1.6313 XY= -0.1187 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.2646 YYY= -0.2250 ZZZ= -0.0075 XYY= -0.7431 XXY= -6.6387 XXZ= 0.0135 XZZ= 11.4286 YZZ= -0.1423 YYZ= 0.0003 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.3681 YYYY= -290.1560 ZZZZ= -50.8013 XXXY= -19.9883 XXXZ= 0.1558 YYYX= 6.7736 YYYZ= -0.0027 ZZZX= 0.1489 ZZZY= -0.0025 XXYY= -257.4706 XXZZ= -235.9680 YYZZ= -66.3163 XXYZ= 0.0045 YYXZ= 0.0431 ZZXY= 1.7565 N-N= 3.729706521165D+02 E-N=-1.675135698733D+03 KE= 3.959230197358D+02 Exact polarizability: 126.993 4.760 77.903 -0.023 -0.001 27.978 Approx polarizability: 209.914 16.356 135.535 -0.038 -0.003 41.676 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258390 -0.000339064 -0.000000666 2 6 -0.000070906 0.000040500 0.000000090 3 6 -0.000004679 -0.000290214 -0.000000202 4 6 0.000097789 0.000245519 0.000000121 5 6 -0.000098741 -0.000193787 -0.000000079 6 6 0.000013101 -0.000122222 -0.000000085 7 7 0.000184629 0.000899444 -0.000002547 8 6 -0.000989546 -0.001114255 0.000007953 9 8 0.000539780 0.000658003 -0.000004490 10 1 0.000163435 0.000003499 -0.000000055 11 1 -0.000073582 0.000188188 -0.000000005 12 1 -0.000064696 -0.000094891 0.000000017 13 1 0.000146288 0.000053742 -0.000000084 14 1 -0.000101263 0.000065538 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114255 RMS 0.000320444 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 372.9706521165 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) = -399.732836867 A.U. after 10 cycles Convg = 0.5087D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 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. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 9.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 77.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20281 -14.37339 -10.33382 -10.25469 -10.20297 Alpha occ. eigenvalues -- -10.20274 -10.20178 -10.20130 -10.19836 -1.10474 Alpha occ. eigenvalues -- -0.96994 -0.86148 -0.76757 -0.75757 -0.65356 Alpha occ. eigenvalues -- -0.61994 -0.56484 -0.50977 -0.49743 -0.47999 Alpha occ. eigenvalues -- -0.46749 -0.45232 -0.44130 -0.43232 -0.38906 Alpha occ. eigenvalues -- -0.37438 -0.36218 -0.32620 -0.30779 -0.26248 Alpha occ. eigenvalues -- -0.23705 Alpha virt. eigenvalues -- -0.02295 -0.01128 0.01226 0.07907 0.09060 Alpha virt. eigenvalues -- 0.11956 0.14046 0.15114 0.16725 0.17510 Alpha virt. eigenvalues -- 0.18337 0.26355 0.28352 0.29330 0.32346 Alpha virt. eigenvalues -- 0.35510 0.41321 0.43429 0.48384 0.49354 Alpha virt. eigenvalues -- 0.52433 0.52656 0.53986 0.56305 0.57799 Alpha virt. eigenvalues -- 0.58749 0.58823 0.60229 0.60564 0.60809 Alpha virt. eigenvalues -- 0.63501 0.65317 0.67302 0.74649 0.75201 Alpha virt. eigenvalues -- 0.78513 0.81443 0.82725 0.83258 0.83768 Alpha virt. eigenvalues -- 0.85454 0.87981 0.90245 0.93140 0.95785 Alpha virt. eigenvalues -- 0.98203 1.00478 1.02132 1.03679 1.07071 Alpha virt. eigenvalues -- 1.09961 1.13590 1.16514 1.20070 1.23855 Alpha virt. eigenvalues -- 1.28551 1.29194 1.38818 1.40983 1.42331 Alpha virt. eigenvalues -- 1.42748 1.46639 1.46894 1.47995 1.49963 Alpha virt. eigenvalues -- 1.54621 1.57478 1.60708 1.77377 1.78167 Alpha virt. eigenvalues -- 1.81665 1.84639 1.87142 1.87671 1.93909 Alpha virt. eigenvalues -- 1.96029 1.97863 2.00339 2.00517 2.02735 Alpha virt. eigenvalues -- 2.05346 2.06979 2.13819 2.13858 2.17243 Alpha virt. eigenvalues -- 2.23376 2.29524 2.29784 2.33963 2.42768 Alpha virt. eigenvalues -- 2.50068 2.57117 2.63861 2.64747 2.67548 Alpha virt. eigenvalues -- 2.71649 2.72230 2.78997 2.83176 2.92153 Alpha virt. eigenvalues -- 2.99008 3.02372 3.16120 3.37912 3.45075 Alpha virt. eigenvalues -- 3.96132 4.08077 4.10505 4.13942 4.31149 Alpha virt. eigenvalues -- 4.38380 4.38876 4.65984 4.77465 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.556809 0.541059 -0.004883 -0.038464 -0.009640 0.523746 2 C 0.541059 4.994727 0.508750 -0.038257 -0.040113 -0.075288 3 C -0.004883 0.508750 4.867648 0.546070 -0.024770 -0.039787 4 C -0.038464 -0.038257 0.546070 4.856943 0.545574 -0.036715 5 C -0.009640 -0.040113 -0.024770 0.545574 4.861845 0.523222 6 C 0.523746 -0.075288 -0.039787 -0.036715 0.523222 4.983411 7 N 0.281824 -0.070948 0.007233 0.000280 0.004460 -0.062247 8 C -0.062064 -0.007641 0.000307 0.000008 -0.000142 0.004705 9 O -0.000220 0.000247 -0.000004 0.000000 0.000000 -0.000054 10 H -0.039811 0.354972 -0.039681 0.004590 0.000320 0.005364 11 H 0.003344 -0.035355 0.357581 -0.040221 0.004375 0.000829 12 H 0.000660 0.004804 -0.041155 0.361470 -0.042879 0.004476 13 H 0.003856 0.000657 0.004741 -0.042315 0.358383 -0.040841 14 H -0.039390 0.006489 0.000012 0.004960 -0.043644 0.350184 7 8 9 10 11 12 1 C 0.281824 -0.062064 -0.000220 -0.039811 0.003344 0.000660 2 C -0.070948 -0.007641 0.000247 0.354972 -0.035355 0.004804 3 C 0.007233 0.000307 -0.000004 -0.039681 0.357581 -0.041155 4 C 0.000280 0.000008 0.000000 0.004590 -0.040221 0.361470 5 C 0.004460 -0.000142 0.000000 0.000320 0.004375 -0.042879 6 C -0.062247 0.004705 -0.000054 0.005364 0.000829 0.004476 7 N 6.824419 0.562942 -0.031352 -0.009705 -0.000124 0.000004 8 C 0.562942 4.302280 0.594928 0.004325 -0.000007 0.000000 9 O -0.031352 0.594928 7.831054 0.000156 0.000000 0.000000 10 H -0.009705 0.004325 0.000156 0.577050 -0.005395 -0.000161 11 H -0.000124 -0.000007 0.000000 -0.005395 0.570294 -0.005221 12 H 0.000004 0.000000 0.000000 -0.000161 -0.005221 0.585700 13 H -0.000115 0.000001 0.000000 0.000015 -0.000189 -0.005468 14 H -0.003618 0.000137 -0.000003 -0.000157 0.000015 -0.000156 13 14 1 C 0.003856 -0.039390 2 C 0.000657 0.006489 3 C 0.004741 0.000012 4 C -0.042315 0.004960 5 C 0.358383 -0.043644 6 C -0.040841 0.350184 7 N -0.000115 -0.003618 8 C 0.000001 0.000137 9 O 0.000000 -0.000003 10 H 0.000015 -0.000157 11 H -0.000189 0.000015 12 H -0.005468 -0.000156 13 H 0.597193 -0.006160 14 H -0.006160 0.595199 Mulliken atomic charges: 1 1 C 0.283173 2 C -0.144102 3 C -0.142061 4 C -0.123923 5 C -0.136991 6 C -0.141005 7 N -0.503053 8 C 0.600222 9 O -0.394751 10 H 0.148119 11 H 0.150073 12 H 0.137927 13 H 0.130240 14 H 0.136132 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283173 2 C 0.004017 3 C 0.008012 4 C 0.014004 5 C -0.006750 6 C -0.004873 7 N -0.503053 8 C 0.600222 9 O -0.394751 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 0.585673 2 C -0.110066 3 C 0.018955 4 C -0.067704 5 C 0.037641 6 C -0.103653 7 N -0.974925 8 C 1.325092 9 O -0.849966 10 H 0.036126 11 H 0.027791 12 H 0.023733 13 H 0.013261 14 H 0.038042 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.585673 2 C -0.073941 3 C 0.046746 4 C -0.043971 5 C 0.050902 6 C -0.065612 7 N -0.974925 8 C 1.325092 9 O -0.849966 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): = 1318.5120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4731 Y= 0.6195 Z= 0.0005 Tot= 2.5495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4581 YY= -45.6116 ZZ= -52.5939 XY= -0.7644 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5702 YY= 5.2763 ZZ= -1.7061 XY= -0.7644 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.3236 YYY= 3.6331 ZZZ= -0.0075 XYY= -0.7966 XXY= -3.6631 XXZ= 0.0133 XZZ= 11.4404 YZZ= 0.2699 YYZ= 0.0003 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1423.7532 YYYY= -289.6945 ZZZZ= -50.8029 XXXY= -24.0535 XXXZ= 0.1551 YYYX= 2.3399 YYYZ= -0.0017 ZZZX= 0.1488 ZZZY= -0.0022 XXYY= -257.1573 XXZZ= -235.9121 YYZZ= -66.2999 XXYZ= 0.0053 YYXZ= 0.0430 ZZXY= 1.3418 N-N= 3.729706521165D+02 E-N=-1.675151805245D+03 KE= 3.959230049068D+02 Exact polarizability: 126.874 4.860 77.928 -0.023 -0.001 27.981 Approx polarizability: 209.645 16.294 135.533 -0.038 -0.003 41.683 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185577 0.000340951 -0.000000559 2 6 0.000085911 -0.000060993 0.000000056 3 6 -0.000031124 0.000284184 -0.000000195 4 6 -0.000093478 -0.000196641 0.000000168 5 6 0.000126206 0.000166152 -0.000000134 6 6 -0.000085556 0.000119628 -0.000000062 7 7 -0.000242034 -0.000886331 -0.000002484 8 6 0.001009932 0.001075603 0.000007623 9 8 -0.000525038 -0.000651690 -0.000004345 10 1 -0.000147623 0.000017706 0.000000018 11 1 0.000082308 -0.000145383 -0.000000043 12 1 0.000062945 0.000105030 -0.000000015 13 1 -0.000166156 -0.000064140 -0.000000008 14 1 0.000109285 -0.000104077 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075603 RMS 0.000316118 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 372.9706521165 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) = -399.732565010 A.U. after 8 cycles Convg = 0.6658D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 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= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20269 -14.37306 -10.33356 -10.25477 -10.20415 Alpha occ. eigenvalues -- -10.20302 -10.20205 -10.20061 -10.19891 -1.10470 Alpha occ. eigenvalues -- -0.96962 -0.86167 -0.76774 -0.75779 -0.65370 Alpha occ. eigenvalues -- -0.62016 -0.56503 -0.51009 -0.49767 -0.48007 Alpha occ. eigenvalues -- -0.46730 -0.45265 -0.44150 -0.43252 -0.38917 Alpha occ. eigenvalues -- -0.37475 -0.36239 -0.32628 -0.30738 -0.26273 Alpha occ. eigenvalues -- -0.23716 Alpha virt. eigenvalues -- -0.02318 -0.01152 0.01228 0.07912 0.09073 Alpha virt. eigenvalues -- 0.11865 0.14038 0.15039 0.16709 0.17864 Alpha virt. eigenvalues -- 0.17966 0.26357 0.28319 0.29322 0.32285 Alpha virt. eigenvalues -- 0.35508 0.41319 0.43403 0.48371 0.49348 Alpha virt. eigenvalues -- 0.52415 0.52636 0.53967 0.56329 0.57795 Alpha virt. eigenvalues -- 0.58726 0.58845 0.60176 0.60502 0.60777 Alpha virt. eigenvalues -- 0.63559 0.65294 0.67244 0.74637 0.75194 Alpha virt. eigenvalues -- 0.78527 0.81412 0.82821 0.83107 0.83834 Alpha virt. eigenvalues -- 0.85424 0.87972 0.90284 0.92990 0.95769 Alpha virt. eigenvalues -- 0.98145 1.00460 1.02109 1.03663 1.07090 Alpha virt. eigenvalues -- 1.09955 1.13585 1.16485 1.20103 1.23835 Alpha virt. eigenvalues -- 1.28571 1.29212 1.38796 1.40995 1.42304 Alpha virt. eigenvalues -- 1.42740 1.46648 1.46882 1.47954 1.49935 Alpha virt. eigenvalues -- 1.54634 1.57482 1.60700 1.77346 1.78198 Alpha virt. eigenvalues -- 1.81651 1.84658 1.87125 1.87636 1.93879 Alpha virt. eigenvalues -- 1.95997 1.97864 2.00353 2.00530 2.02724 Alpha virt. eigenvalues -- 2.05321 2.06937 2.13809 2.13832 2.17227 Alpha virt. eigenvalues -- 2.23342 2.29501 2.29755 2.34011 2.42774 Alpha virt. eigenvalues -- 2.50018 2.57067 2.63835 2.64765 2.67522 Alpha virt. eigenvalues -- 2.71625 2.72206 2.79001 2.83152 2.92123 Alpha virt. eigenvalues -- 2.99025 3.02367 3.16131 3.37935 3.45062 Alpha virt. eigenvalues -- 3.96147 4.08067 4.10461 4.13916 4.31130 Alpha virt. eigenvalues -- 4.38375 4.38854 4.65980 4.77468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.556073 0.541190 -0.004687 -0.038338 -0.009731 0.522526 2 C 0.541190 4.998487 0.508295 -0.038068 -0.039906 -0.075790 3 C -0.004687 0.508295 4.871537 0.546191 -0.024795 -0.039629 4 C -0.038338 -0.038068 0.546191 4.857757 0.545560 -0.037028 5 C -0.009731 -0.039906 -0.024795 0.545560 4.858567 0.523262 6 C 0.522526 -0.075790 -0.039629 -0.037028 0.523262 4.981123 7 N 0.283876 -0.071214 0.007211 0.000290 0.004441 -0.062272 8 C -0.061980 -0.008087 0.000327 0.000008 -0.000146 0.004817 9 O -0.000241 0.000255 -0.000004 0.000000 0.000000 -0.000054 10 H -0.039810 0.353672 -0.041237 0.004671 0.000291 0.005491 11 H 0.003445 -0.036773 0.356319 -0.041115 0.004475 0.000806 12 H 0.000655 0.004834 -0.042399 0.361168 -0.042163 0.004496 13 H 0.003740 0.000680 0.004654 -0.041987 0.359477 -0.039188 14 H -0.038795 0.006315 0.000056 0.004836 -0.042003 0.351929 7 8 9 10 11 12 1 C 0.283876 -0.061980 -0.000241 -0.039810 0.003445 0.000655 2 C -0.071214 -0.008087 0.000255 0.353672 -0.036773 0.004834 3 C 0.007211 0.000327 -0.000004 -0.041237 0.356319 -0.042399 4 C 0.000290 0.000008 0.000000 0.004671 -0.041115 0.361168 5 C 0.004441 -0.000146 0.000000 0.000291 0.004475 -0.042163 6 C -0.062272 0.004817 -0.000054 0.005491 0.000806 0.004496 7 N 6.820167 0.560532 -0.031481 -0.009754 -0.000126 0.000004 8 C 0.560532 4.305781 0.594531 0.004372 -0.000007 0.000000 9 O -0.031481 0.594531 7.834035 0.000154 0.000000 0.000000 10 H -0.009754 0.004372 0.000154 0.588019 -0.005613 -0.000163 11 H -0.000126 -0.000007 0.000000 -0.005613 0.584662 -0.005357 12 H 0.000004 0.000000 0.000000 -0.000163 -0.005357 0.588917 13 H -0.000113 0.000001 0.000000 0.000015 -0.000189 -0.005398 14 H -0.003598 0.000128 -0.000003 -0.000156 0.000015 -0.000155 13 14 1 C 0.003740 -0.038795 2 C 0.000680 0.006315 3 C 0.004654 0.000056 4 C -0.041987 0.004836 5 C 0.359477 -0.042003 6 C -0.039188 0.351929 7 N -0.000113 -0.003598 8 C 0.000001 0.000128 9 O 0.000000 -0.000003 10 H 0.000015 -0.000156 11 H -0.000189 0.000015 12 H -0.005398 -0.000155 13 H 0.585446 -0.005915 14 H -0.005915 0.580346 Mulliken atomic charges: 1 1 C 0.282078 2 C -0.143891 3 C -0.141839 4 C -0.123946 5 C -0.137328 6 C -0.140489 7 N -0.497963 8 C 0.599724 9 O -0.397191 10 H 0.140049 11 H 0.139457 12 H 0.135562 13 H 0.138777 14 H 0.147000 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282078 2 C -0.003843 3 C -0.002382 4 C 0.011616 5 C 0.001450 6 C 0.006511 7 N -0.497963 8 C 0.599724 9 O -0.397191 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 0.587931 2 C -0.110830 3 C 0.016211 4 C -0.067928 5 C 0.040645 6 C -0.104045 7 N -0.971381 8 C 1.324597 9 O -0.853206 10 H 0.030537 11 H 0.019138 12 H 0.021772 13 H 0.020359 14 H 0.046201 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587931 2 C -0.080294 3 C 0.035349 4 C -0.046155 5 C 0.061004 6 C -0.057844 7 N -0.971381 8 C 1.324597 9 O -0.853206 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): = 1318.5914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4962 Y= 0.2452 Z= -0.1339 Tot= 2.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5574 YY= -45.6198 ZZ= -52.5931 XY= -0.4415 XZ= 0.0353 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6339 YY= 5.3036 ZZ= -1.6697 XY= -0.4415 XZ= 0.0353 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.7962 YYY= 1.7042 ZZZ= -0.1676 XYY= -0.7733 XXY= -5.1511 XXZ= -0.5871 XZZ= 11.4347 YZZ= 0.0638 YYZ= -0.1786 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1425.5581 YYYY= -289.8923 ZZZZ= -50.8023 XXXY= -22.0183 XXXZ= 0.0564 YYYX= 4.5544 YYYZ= -0.0130 ZZZX= 0.2039 ZZZY= -0.0014 XXYY= -257.3027 XXZZ= -235.9403 YYZZ= -66.3067 XXYZ= -0.0376 YYXZ= 0.2025 ZZXY= 1.5492 N-N= 3.729706521165D+02 E-N=-1.675143994858D+03 KE= 3.959229988372D+02 Exact polarizability: 126.933 4.810 77.912 -0.014 -0.002 27.980 Approx polarizability: 209.780 16.323 135.526 -0.029 -0.004 41.680 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032833 0.000000765 -0.000268601 2 6 0.000005062 -0.000010001 0.000231267 3 6 -0.000015552 -0.000002911 0.000189079 4 6 0.000004254 0.000024767 0.000224118 5 6 0.000017116 -0.000014857 0.000192756 6 6 -0.000037978 -0.000001207 0.000234852 7 7 -0.000028272 0.000012258 0.000544715 8 6 0.000008619 -0.000020982 -0.000752214 9 8 0.000007634 0.000000109 0.000501837 10 1 0.000003620 0.000001956 -0.000219686 11 1 0.000007890 0.000004773 -0.000213540 12 1 -0.000000535 0.000003779 -0.000222083 13 1 -0.000005030 0.000004533 -0.000213940 14 1 0.000000340 -0.000002981 -0.000228559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752214 RMS 0.000199119 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. 145 basis functions, 272 primitive gaussians, 145 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.9706521165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 145 RedAO= T NBF= 145 NBsUse= 145 1.00D-06 NBFU= 145 The nuclear repulsion energy is now 372.9706521165 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) = -399.732565739 A.U. after 8 cycles Convg = 0.7300D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 145 NOA= 31 NOB= 31 NVA= 114 NVB= 114 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= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20269 -14.37306 -10.33356 -10.25477 -10.20415 Alpha occ. eigenvalues -- -10.20302 -10.20205 -10.20061 -10.19891 -1.10470 Alpha occ. eigenvalues -- -0.96962 -0.86167 -0.76774 -0.75779 -0.65370 Alpha occ. eigenvalues -- -0.62016 -0.56503 -0.51009 -0.49767 -0.48007 Alpha occ. eigenvalues -- -0.46730 -0.45264 -0.44150 -0.43252 -0.38917 Alpha occ. eigenvalues -- -0.37475 -0.36239 -0.32628 -0.30738 -0.26273 Alpha occ. eigenvalues -- -0.23715 Alpha virt. eigenvalues -- -0.02318 -0.01152 0.01228 0.07912 0.09073 Alpha virt. eigenvalues -- 0.11865 0.14038 0.15039 0.16709 0.17864 Alpha virt. eigenvalues -- 0.17966 0.26357 0.28319 0.29322 0.32285 Alpha virt. eigenvalues -- 0.35508 0.41319 0.43403 0.48371 0.49348 Alpha virt. eigenvalues -- 0.52415 0.52636 0.53967 0.56329 0.57795 Alpha virt. eigenvalues -- 0.58726 0.58845 0.60177 0.60502 0.60777 Alpha virt. eigenvalues -- 0.63559 0.65294 0.67244 0.74637 0.75194 Alpha virt. eigenvalues -- 0.78527 0.81412 0.82821 0.83107 0.83834 Alpha virt. eigenvalues -- 0.85424 0.87972 0.90284 0.92990 0.95769 Alpha virt. eigenvalues -- 0.98145 1.00459 1.02109 1.03663 1.07090 Alpha virt. eigenvalues -- 1.09955 1.13585 1.16485 1.20103 1.23835 Alpha virt. eigenvalues -- 1.28571 1.29212 1.38797 1.40995 1.42304 Alpha virt. eigenvalues -- 1.42740 1.46648 1.46882 1.47954 1.49935 Alpha virt. eigenvalues -- 1.54634 1.57481 1.60700 1.77346 1.78198 Alpha virt. eigenvalues -- 1.81651 1.84658 1.87125 1.87636 1.93879 Alpha virt. eigenvalues -- 1.95997 1.97864 2.00352 2.00530 2.02724 Alpha virt. eigenvalues -- 2.05321 2.06937 2.13809 2.13832 2.17227 Alpha virt. eigenvalues -- 2.23342 2.29501 2.29755 2.34011 2.42774 Alpha virt. eigenvalues -- 2.50018 2.57067 2.63835 2.64765 2.67523 Alpha virt. eigenvalues -- 2.71625 2.72206 2.79001 2.83152 2.92123 Alpha virt. eigenvalues -- 2.99024 3.02367 3.16131 3.37935 3.45062 Alpha virt. eigenvalues -- 3.96147 4.08067 4.10461 4.13916 4.31130 Alpha virt. eigenvalues -- 4.38375 4.38854 4.65980 4.77468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.556078 0.541191 -0.004687 -0.038338 -0.009731 0.522526 2 C 0.541191 4.998486 0.508296 -0.038068 -0.039906 -0.075789 3 C -0.004687 0.508296 4.871536 0.546191 -0.024796 -0.039629 4 C -0.038338 -0.038068 0.546191 4.857755 0.545560 -0.037028 5 C -0.009731 -0.039906 -0.024796 0.545560 4.858565 0.523262 6 C 0.522526 -0.075789 -0.039629 -0.037028 0.523262 4.981123 7 N 0.283874 -0.071214 0.007211 0.000290 0.004441 -0.062271 8 C -0.061980 -0.008087 0.000327 0.000008 -0.000146 0.004817 9 O -0.000241 0.000255 -0.000004 0.000000 0.000000 -0.000054 10 H -0.039811 0.353672 -0.041237 0.004671 0.000291 0.005491 11 H 0.003445 -0.036773 0.356320 -0.041114 0.004475 0.000806 12 H 0.000655 0.004834 -0.042398 0.361169 -0.042163 0.004495 13 H 0.003740 0.000680 0.004654 -0.041986 0.359477 -0.039188 14 H -0.038796 0.006315 0.000056 0.004836 -0.042003 0.351930 7 8 9 10 11 12 1 C 0.283874 -0.061980 -0.000241 -0.039811 0.003445 0.000655 2 C -0.071214 -0.008087 0.000255 0.353672 -0.036773 0.004834 3 C 0.007211 0.000327 -0.000004 -0.041237 0.356320 -0.042398 4 C 0.000290 0.000008 0.000000 0.004671 -0.041114 0.361169 5 C 0.004441 -0.000146 0.000000 0.000291 0.004475 -0.042163 6 C -0.062271 0.004817 -0.000054 0.005491 0.000806 0.004495 7 N 6.820168 0.560532 -0.031481 -0.009754 -0.000126 0.000004 8 C 0.560532 4.305786 0.594530 0.004372 -0.000007 0.000000 9 O -0.031481 0.594530 7.834040 0.000154 0.000000 0.000000 10 H -0.009754 0.004372 0.000154 0.588023 -0.005613 -0.000163 11 H -0.000126 -0.000007 0.000000 -0.005613 0.584659 -0.005357 12 H 0.000004 0.000000 0.000000 -0.000163 -0.005357 0.588909 13 H -0.000113 0.000001 0.000000 0.000015 -0.000189 -0.005398 14 H -0.003598 0.000128 -0.000003 -0.000156 0.000015 -0.000155 13 14 1 C 0.003740 -0.038796 2 C 0.000680 0.006315 3 C 0.004654 0.000056 4 C -0.041986 0.004836 5 C 0.359477 -0.042003 6 C -0.039188 0.351930 7 N -0.000113 -0.003598 8 C 0.000001 0.000128 9 O 0.000000 -0.000003 10 H 0.000015 -0.000156 11 H -0.000189 0.000015 12 H -0.005398 -0.000155 13 H 0.585440 -0.005915 14 H -0.005915 0.580348 Mulliken atomic charges: 1 1 C 0.282077 2 C -0.143892 3 C -0.141839 4 C -0.123946 5 C -0.137327 6 C -0.140489 7 N -0.497962 8 C 0.599720 9 O -0.397195 10 H 0.140046 11 H 0.139459 12 H 0.135568 13 H 0.138781 14 H 0.146999 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.282077 2 C -0.003846 3 C -0.002379 4 C 0.011622 5 C 0.001454 6 C 0.006509 7 N -0.497962 8 C 0.599720 9 O -0.397195 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 0.587919 2 C -0.110828 3 C 0.016209 4 C -0.067923 5 C 0.040643 6 C -0.104041 7 N -0.971367 8 C 1.324590 9 O -0.853214 10 H 0.030535 11 H 0.019139 12 H 0.021777 13 H 0.020362 14 H 0.046200 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587919 2 C -0.080293 3 C 0.035348 4 C -0.046146 5 C 0.061005 6 C -0.057842 7 N -0.971367 8 C 1.324590 9 O -0.853214 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): = 1318.5912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4964 Y= 0.2452 Z= 0.1349 Tot= 2.5121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5573 YY= -45.6198 ZZ= -52.5931 XY= -0.4415 XZ= -0.0354 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6339 YY= 5.3036 ZZ= -1.6697 XY= -0.4415 XZ= -0.0354 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.7988 YYY= 1.7042 ZZZ= 0.1526 XYY= -0.7736 XXY= -5.1511 XXZ= 0.6138 XZZ= 11.4341 YZZ= 0.0638 YYZ= 0.1792 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1425.5575 YYYY= -289.8920 ZZZZ= -50.8022 XXXY= -22.0187 XXXZ= 0.2546 YYYX= 4.5543 YYYZ= 0.0086 ZZZX= 0.0937 ZZZY= -0.0033 XXYY= -257.3021 XXZZ= -235.9403 YYZZ= -66.3065 XXYZ= 0.0474 YYXZ= -0.1164 ZZXY= 1.5492 N-N= 3.729706521165D+02 E-N=-1.675144015507D+03 KE= 3.959230012872D+02 Exact polarizability: 126.933 4.810 77.912 -0.031 0.001 27.980 Approx polarizability: 209.780 16.323 135.526 -0.046 -0.001 41.680 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031753 0.000000764 0.000267369 2 6 0.000005095 -0.000010120 -0.000231121 3 6 -0.000015706 -0.000002857 -0.000189476 4 6 0.000004127 0.000024737 -0.000223822 5 6 0.000016904 -0.000014920 -0.000192967 6 6 -0.000037917 -0.000001094 -0.000234998 7 7 -0.000026802 0.000012704 -0.000549741 8 6 0.000006598 -0.000021839 0.000767782 9 8 0.000009020 0.000000534 -0.000510677 10 1 0.000003767 0.000002024 0.000219649 11 1 0.000007971 0.000004719 0.000213491 12 1 -0.000000315 0.000003745 0.000222087 13 1 -0.000004896 0.000004624 0.000213847 14 1 0.000000401 -0.000003022 0.000228576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767782 RMS 0.000201341 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= 2 J= 1 Difference= 1.0788325959D-03 Isotropic polarizability= 77.61 Bohr**3. 1 2 3 1 0.126948D+03 2 0.480885D+01 0.779134D+02 3 -0.227153D-01 -0.789900D-03 0.279794D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3088202902D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.3657303149D-03 Max difference in off-diagonal hyperpolarizabilities= 6.5770212775D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.218874D+03 K= 2 block: 1 2 1 0.312921D+02 2 -0.263770D+02 -0.664988D+01 K= 3 block: 1 2 3 1 0.484734D-01 2 -0.792213D-02 0.530560D-02 3 0.448713D+01 -0.914442D+00 -0.474549D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0012 -0.0009 4.3358 5.7680 15.0655 Low frequencies --- 63.5468 89.8272 246.1980 Diagonal vibrational polarizability: 18.6345435 2.3334257 5.8152027 Diagonal vibrational hyperpolarizability: -205.5420527 0.1629038 0.0050790 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 -- 63.5407 89.8256 246.1978 Red. masses -- 7.3757 7.9376 5.4593 Frc consts -- 0.0175 0.0377 0.1950 IR Inten -- 0.0401 1.9887 0.1411 Raman Activ -- 0.3593 4.2271 5.7815 Depolar (P) -- 0.7500 0.5543 0.7500 Depolar (U) -- 0.8571 0.7132 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 -0.03 0.20 0.00 0.00 0.00 0.15 2 6 0.00 0.00 0.24 -0.19 0.15 0.00 0.00 0.00 0.26 3 6 0.00 0.00 0.01 -0.23 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.22 -0.10 -0.14 0.00 0.00 0.00 -0.27 5 6 0.00 0.00 -0.21 0.05 -0.08 0.00 0.00 0.00 0.03 6 6 0.00 0.00 0.03 0.09 0.08 0.00 0.00 0.00 0.27 7 7 0.00 0.00 0.40 -0.02 0.32 0.00 0.00 0.00 -0.36 8 6 0.00 0.00 -0.02 0.12 -0.02 0.00 0.00 0.00 -0.10 9 8 0.00 0.00 -0.37 0.25 -0.39 0.00 0.00 0.00 0.06 10 1 0.00 0.00 0.42 -0.28 0.23 0.00 0.00 0.00 0.34 11 1 0.00 0.00 0.02 -0.35 -0.06 0.00 0.00 0.00 -0.07 12 1 0.00 0.00 -0.41 -0.13 -0.26 0.00 0.00 0.00 -0.62 13 1 0.00 0.00 -0.39 0.15 -0.17 0.00 0.00 0.00 -0.02 14 1 0.00 0.00 0.03 0.21 0.13 0.00 0.00 0.00 0.34 4 5 6 A A A Frequencies -- 388.1512 421.3470 465.8418 Red. masses -- 6.1071 3.0605 8.6460 Frc consts -- 0.5421 0.3201 1.1055 IR Inten -- 10.2140 0.0013 0.9853 Raman Activ -- 4.4487 0.0431 1.1681 Depolar (P) -- 0.4217 0.7500 0.2438 Depolar (U) -- 0.5933 0.8571 0.3920 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.24 0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 2 6 0.04 0.25 0.00 0.00 0.00 0.21 0.13 -0.02 0.00 3 6 -0.03 0.03 0.00 0.00 0.00 -0.22 0.22 0.07 0.00 4 6 0.11 -0.11 0.00 0.00 0.00 0.01 0.32 -0.02 0.00 5 6 0.20 -0.08 0.00 0.00 0.00 0.21 0.11 -0.10 0.00 6 6 0.20 0.15 0.00 0.00 0.00 -0.22 0.05 -0.22 0.00 7 7 -0.12 -0.24 0.00 0.00 0.00 0.01 -0.24 0.31 0.00 8 6 -0.15 -0.17 0.00 0.00 0.00 0.00 -0.28 0.28 0.00 9 8 -0.23 -0.02 0.00 0.00 0.00 0.00 -0.13 -0.20 0.00 10 1 -0.05 0.33 0.00 0.00 0.00 0.45 0.33 -0.21 0.00 11 1 -0.22 -0.03 0.00 0.00 0.00 -0.45 0.16 0.05 0.00 12 1 0.09 -0.22 0.00 0.00 0.00 0.01 0.33 0.00 0.00 13 1 0.29 -0.16 0.00 0.00 0.00 0.45 -0.05 0.04 0.00 14 1 0.44 0.23 0.00 0.00 0.00 -0.45 0.16 -0.18 0.00 7 8 9 A A A Frequencies -- 509.0312 549.7204 627.1048 Red. masses -- 3.2013 11.3750 8.4277 Frc consts -- 0.4887 2.0253 1.9527 IR Inten -- 0.8155 24.6513 16.5968 Raman Activ -- 1.2822 1.1418 2.0059 Depolar (P) -- 0.7500 0.7500 0.7489 Depolar (U) -- 0.8571 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.00 0.00 -0.11 0.13 0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.21 0.06 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.13 -0.29 0.00 4 6 0.00 0.00 0.20 0.00 0.00 -0.09 -0.12 -0.09 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 0.06 -0.21 -0.07 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.11 0.27 0.00 7 7 0.00 0.00 -0.12 0.00 0.00 -0.26 0.08 -0.19 0.00 8 6 0.00 0.00 0.06 0.00 0.00 0.83 -0.16 0.47 0.00 9 8 0.00 0.00 -0.02 0.00 0.00 -0.33 0.04 -0.17 0.00 10 1 0.00 0.00 -0.37 0.00 0.00 0.07 0.03 0.22 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 0.20 0.10 -0.30 0.00 12 1 0.00 0.00 0.26 0.00 0.00 -0.10 -0.06 0.22 0.00 13 1 0.00 0.00 -0.49 0.00 0.00 0.22 -0.04 -0.23 0.00 14 1 0.00 0.00 -0.35 0.00 0.00 0.08 -0.07 0.29 0.00 10 11 12 A A A Frequencies -- 635.9421 702.9129 771.4950 Red. masses -- 7.9412 2.2821 1.5727 Frc consts -- 1.8922 0.6643 0.5515 IR Inten -- 13.0029 14.8492 49.2978 Raman Activ -- 3.3929 0.5671 0.2485 Depolar (P) -- 0.7294 0.7500 0.7500 Depolar (U) -- 0.8435 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.12 0.00 0.00 0.00 0.15 0.00 0.00 -0.17 2 6 -0.23 -0.17 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 3 6 -0.20 0.17 0.00 0.00 0.00 0.17 0.00 0.00 0.02 4 6 -0.09 0.13 0.00 0.00 0.00 -0.12 0.00 0.00 0.11 5 6 0.29 0.23 0.00 0.00 0.00 0.17 0.00 0.00 0.02 6 6 0.20 -0.10 0.00 0.00 0.00 -0.11 0.00 0.00 0.07 7 7 0.08 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 0.03 8 6 -0.14 0.35 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 8 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.23 -0.16 0.00 0.00 0.00 -0.54 0.00 0.00 -0.18 11 1 0.01 0.24 0.00 0.00 0.00 -0.07 0.00 0.00 -0.54 12 1 -0.17 -0.24 0.00 0.00 0.00 -0.55 0.00 0.00 -0.59 13 1 0.29 0.22 0.00 0.00 0.00 -0.06 0.00 0.00 -0.51 14 1 0.00 -0.16 0.00 0.00 0.00 -0.53 0.00 0.00 -0.12 13 14 15 A A A Frequencies -- 774.8738 846.0907 918.0541 Red. masses -- 6.5737 1.2490 1.4086 Frc consts -- 2.3255 0.5268 0.6995 IR Inten -- 13.3859 0.0723 4.8706 Raman Activ -- 8.3839 6.1271 3.5489 Depolar (P) -- 0.2011 0.7500 0.7500 Depolar (U) -- 0.3348 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 2 6 -0.06 0.24 0.00 0.00 0.00 -0.09 0.00 0.00 0.10 3 6 -0.09 0.30 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 4 6 0.23 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 5 6 -0.16 -0.22 0.00 0.00 0.00 0.07 0.00 0.00 0.01 6 6 -0.13 -0.19 0.00 0.00 0.00 0.08 0.00 0.00 0.10 7 7 0.12 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.02 8 6 0.06 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.15 0.00 0.00 0.00 0.58 0.00 0.00 -0.55 11 1 -0.44 0.19 0.00 0.00 0.00 0.40 0.00 0.00 0.12 12 1 0.21 -0.08 0.00 0.00 0.00 -0.07 0.00 0.00 0.58 13 1 -0.43 0.01 0.00 0.00 0.00 -0.46 0.00 0.00 -0.08 14 1 0.04 -0.14 0.00 0.00 0.00 -0.51 0.00 0.00 -0.56 16 17 18 A A A Frequencies -- 965.1646 993.9342 1018.8159 Red. masses -- 1.3344 1.2499 6.2124 Frc consts -- 0.7324 0.7275 3.7993 IR Inten -- 0.0960 0.2273 0.1347 Raman Activ -- 0.1312 0.7091 29.8837 Depolar (P) -- 0.7500 0.7500 0.1162 Depolar (U) -- 0.8571 0.8571 0.2082 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 0.03 0.00 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.03 -0.25 -0.31 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.07 -0.02 0.07 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.08 0.36 -0.08 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.09 -0.04 -0.06 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.05 -0.11 0.39 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.40 0.00 0.00 -0.22 -0.20 -0.38 0.00 11 1 0.00 0.00 -0.61 0.00 0.00 0.45 0.03 0.07 0.00 12 1 0.00 0.00 0.12 0.00 0.00 -0.53 0.38 -0.08 0.00 13 1 0.00 0.00 0.47 0.00 0.00 0.57 0.00 -0.07 0.00 14 1 0.00 0.00 -0.45 0.00 0.00 -0.33 -0.04 0.42 0.00 19 20 21 A A A Frequencies -- 1054.0864 1109.6070 1155.1353 Red. masses -- 2.3251 1.5299 3.7630 Frc consts -- 1.5221 1.1098 2.9584 IR Inten -- 4.6467 7.9957 47.2842 Raman Activ -- 12.2794 1.3092 17.4523 Depolar (P) -- 0.1056 0.6927 0.1669 Depolar (U) -- 0.1911 0.8185 0.2861 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.01 -0.05 0.00 0.38 -0.08 0.00 2 6 0.04 -0.07 0.00 0.11 0.03 0.00 0.01 0.04 0.00 3 6 0.01 0.20 0.00 -0.04 0.07 0.00 -0.06 0.09 0.00 4 6 -0.15 0.03 0.00 -0.02 -0.09 0.00 0.05 -0.01 0.00 5 6 -0.08 -0.18 0.00 0.06 0.04 0.00 -0.12 -0.06 0.00 6 6 0.07 0.04 0.00 -0.09 0.07 0.00 0.02 -0.04 0.00 7 7 0.00 0.02 0.00 0.00 0.01 0.00 0.08 0.12 0.00 8 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 9 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.16 -0.06 0.00 10 1 0.29 -0.30 0.00 0.42 -0.25 0.00 -0.33 0.38 0.00 11 1 0.37 0.32 0.00 -0.25 0.01 0.00 -0.31 0.03 0.00 12 1 -0.16 0.05 0.00 -0.12 -0.53 0.00 0.06 0.08 0.00 13 1 0.18 -0.44 0.00 0.27 -0.14 0.00 -0.27 0.06 0.00 14 1 0.43 0.16 0.00 -0.51 -0.07 0.00 -0.52 -0.24 0.00 22 23 24 A A A Frequencies -- 1192.8457 1208.6002 1336.5549 Red. masses -- 1.1016 1.1527 2.7509 Frc consts -- 0.9235 0.9921 2.8953 IR Inten -- 0.1688 0.0458 4.0853 Raman Activ -- 7.0257 4.5961 0.6113 Depolar (P) -- 0.7430 0.3961 0.4499 Depolar (U) -- 0.8525 0.5674 0.6206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.06 0.28 0.00 2 6 0.00 -0.01 0.00 -0.05 0.03 0.00 0.05 -0.09 0.00 3 6 -0.04 -0.02 0.00 0.06 0.01 0.00 -0.14 -0.06 0.00 4 6 0.01 0.06 0.00 0.00 0.00 0.00 0.02 0.09 0.00 5 6 0.04 -0.03 0.00 0.04 -0.04 0.00 0.10 -0.12 0.00 6 6 -0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.07 -0.06 0.00 7 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.11 -0.11 0.00 -0.37 0.32 0.00 0.31 -0.34 0.00 11 1 -0.42 -0.14 0.00 0.54 0.16 0.00 0.41 0.11 0.00 12 1 0.14 0.67 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 0.39 -0.35 0.00 0.35 -0.31 0.00 -0.36 0.29 0.00 14 1 -0.18 -0.07 0.00 -0.43 -0.14 0.00 -0.44 -0.19 0.00 25 26 27 A A A Frequencies -- 1365.3427 1494.8480 1500.7756 Red. masses -- 1.9193 3.0047 2.3811 Frc consts -- 2.1080 3.9559 3.1597 IR Inten -- 0.8785 2.4724 1.1666 Raman Activ -- 3.3700 64.2878 14.5937 Depolar (P) -- 0.7365 0.2588 0.3141 Depolar (U) -- 0.8482 0.4112 0.4780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.03 0.14 0.00 2 6 -0.13 0.10 0.00 0.12 -0.08 0.00 -0.07 -0.07 0.00 3 6 0.06 0.00 0.00 -0.02 0.09 0.00 0.17 0.00 0.00 4 6 -0.03 -0.15 0.00 -0.07 -0.05 0.00 -0.01 0.11 0.00 5 6 -0.05 0.03 0.00 0.09 -0.10 0.00 -0.13 -0.01 0.00 6 6 0.15 0.03 0.00 0.07 0.10 0.00 0.14 -0.04 0.00 7 7 0.00 -0.01 0.00 -0.22 -0.04 0.00 -0.08 -0.03 0.00 8 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.16 0.06 0.00 0.06 0.02 0.00 10 1 0.41 -0.40 0.00 -0.36 0.37 0.00 -0.08 -0.10 0.00 11 1 0.28 0.07 0.00 -0.19 0.06 0.00 -0.51 -0.22 0.00 12 1 0.09 0.40 0.00 -0.01 0.34 0.00 -0.16 -0.56 0.00 13 1 -0.22 0.18 0.00 -0.44 0.38 0.00 0.07 -0.22 0.00 14 1 -0.48 -0.18 0.00 -0.29 -0.01 0.00 -0.33 -0.21 0.00 28 29 30 A A A Frequencies -- 1571.1194 1639.3969 1661.1225 Red. masses -- 4.0935 5.7023 5.7354 Frc consts -- 5.9534 9.0296 9.3243 IR Inten -- 61.9532 8.9969 57.1722 Raman Activ -- 101.9744 5.9154 137.1451 Depolar (P) -- 0.2548 0.7275 0.4390 Depolar (U) -- 0.4062 0.8423 0.6101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.05 0.00 -0.05 -0.29 0.00 0.23 0.01 0.00 2 6 0.03 -0.10 0.00 -0.09 0.22 0.00 -0.26 0.11 0.00 3 6 0.16 0.08 0.00 -0.06 -0.18 0.00 0.30 0.04 0.00 4 6 -0.12 -0.01 0.00 0.05 0.37 0.00 -0.15 -0.02 0.00 5 6 0.13 -0.12 0.00 0.07 -0.25 0.00 0.25 -0.10 0.00 6 6 0.04 0.08 0.00 0.10 0.17 0.00 -0.32 -0.05 0.00 7 7 0.25 0.03 0.00 0.01 0.01 0.00 -0.07 -0.01 0.00 8 6 0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 9 8 -0.16 -0.06 0.00 0.00 0.00 0.00 0.03 0.01 0.00 10 1 -0.34 0.21 0.00 0.29 -0.12 0.00 0.19 -0.31 0.00 11 1 -0.45 -0.10 0.00 0.16 -0.13 0.00 -0.33 -0.17 0.00 12 1 -0.12 0.10 0.00 -0.14 -0.48 0.00 -0.14 0.09 0.00 13 1 -0.36 0.31 0.00 -0.32 0.07 0.00 -0.15 0.28 0.00 14 1 -0.34 -0.02 0.00 -0.25 0.07 0.00 0.38 0.19 0.00 31 32 33 A A A Frequencies -- 2380.5712 3188.1628 3195.9263 Red. masses -- 12.7009 1.0854 1.0885 Frc consts -- 42.4080 6.4999 6.5504 IR Inten -- 1465.7720 1.9758 4.1156 Raman Activ -- 33.0570 29.0741 117.5575 Depolar (P) -- 0.2732 0.7015 0.7292 Depolar (U) -- 0.4292 0.8246 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.02 0.03 0.00 -0.03 -0.03 0.00 3 6 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 0.03 0.00 4 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.02 0.00 0.04 0.04 0.00 6 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 7 -0.38 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.81 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.30 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.03 0.00 -0.28 -0.31 0.00 0.34 0.38 0.00 11 1 0.01 0.01 0.00 -0.19 0.61 0.00 0.10 -0.34 0.00 12 1 0.00 0.00 0.00 0.49 -0.11 0.00 0.32 -0.07 0.00 13 1 -0.01 -0.01 0.00 -0.25 -0.28 0.00 -0.45 -0.50 0.00 14 1 -0.01 0.00 0.00 -0.03 0.10 0.00 -0.07 0.21 0.00 34 35 36 A A A Frequencies -- 3204.7923 3213.7969 3222.6990 Red. masses -- 1.0929 1.0957 1.0957 Frc consts -- 6.6136 6.6680 6.7049 IR Inten -- 21.7507 19.4156 5.3728 Raman Activ -- 50.6868 129.5792 199.6938 Depolar (P) -- 0.7215 0.1474 0.1356 Depolar (U) -- 0.8382 0.2570 0.2388 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 0.04 0.04 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 3 6 -0.01 0.03 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.03 -0.01 0.00 0.06 -0.01 0.00 -0.02 0.01 0.00 5 6 0.02 0.03 0.00 0.01 0.02 0.00 -0.03 -0.03 0.00 6 6 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.07 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.45 -0.49 0.00 0.23 0.24 0.00 -0.05 -0.06 0.00 11 1 0.12 -0.37 0.00 -0.16 0.50 0.00 0.04 -0.14 0.00 12 1 -0.41 0.09 0.00 -0.62 0.13 0.00 0.25 -0.06 0.00 13 1 -0.28 -0.32 0.00 -0.13 -0.15 0.00 0.28 0.31 0.00 14 1 -0.06 0.20 0.00 -0.13 0.39 0.00 -0.27 0.81 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 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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: 119.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 340.346011907.396302247.74230 X 1.00000 0.00041 0.00022 Y -0.00041 1.00000 -0.00001 Z -0.00022 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25449 0.04541 0.03853 Rotational constants (GHZ): 5.30267 0.94618 0.80291 Zero-point vibrational energy 273247.6 (Joules/Mol) 65.30774 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.42 129.24 354.22 558.46 606.22 (Kelvin) 670.24 732.38 790.92 902.26 914.98 1011.33 1110.01 1114.87 1217.33 1320.87 1388.65 1430.05 1465.85 1516.59 1596.48 1661.98 1716.24 1738.90 1923.00 1964.42 2150.75 2159.28 2260.49 2358.72 2389.98 3425.11 4587.05 4598.22 4610.98 4623.93 4636.74 Zero-point correction= 0.104075 (Hartree/Particle) Thermal correction to Energy= 0.111175 Thermal correction to Enthalpy= 0.112119 Thermal correction to Gibbs Free Energy= 0.071682 Sum of electronic and zero-point Energies= -399.628441 Sum of electronic and thermal Energies= -399.621341 Sum of electronic and thermal Enthalpies= -399.620397 Sum of electronic and thermal Free Energies= -399.660834 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.763 26.422 85.107 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.238 Rotational 0.889 2.981 28.769 Vibrational 67.986 20.460 16.100 Vibration 1 0.597 1.972 4.344 Vibration 2 0.602 1.956 3.664 Vibration 3 0.661 1.769 1.758 Vibration 4 0.756 1.495 1.007 Vibration 5 0.784 1.424 0.887 Vibration 6 0.823 1.326 0.749 Vibration 7 0.864 1.230 0.636 Vibration 8 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.106831D-32 -32.971302 -75.919228 Total V=0 0.793499D+15 14.899547 34.307474 Vib (Bot) 0.483971D-46 -46.315181 -106.644645 Vib (Bot) 1 0.324855D+01 0.511690 1.178210 Vib (Bot) 2 0.228901D+01 0.359647 0.828118 Vib (Bot) 3 0.794163D+00 -0.100090 -0.230467 Vib (Bot) 4 0.463140D+00 -0.334288 -0.769726 Vib (Bot) 5 0.416304D+00 -0.380589 -0.876339 Vib (Bot) 6 0.363350D+00 -0.439674 -1.012387 Vib (Bot) 7 0.320277D+00 -0.494474 -1.138568 Vib (Bot) 8 0.285554D+00 -0.544312 -1.253326 Vib (V=0) 0.359474D+02 1.555667 3.582057 Vib (V=0) 1 0.378681D+01 0.578273 1.331523 Vib (V=0) 2 0.284298D+01 0.453774 1.044853 Vib (V=0) 3 0.143845D+01 0.157896 0.363568 Vib (V=0) 4 0.118154D+01 0.072449 0.166820 Vib (V=0) 5 0.115062D+01 0.060933 0.140303 Vib (V=0) 6 0.111808D+01 0.048473 0.111613 Vib (V=0) 7 0.109378D+01 0.038931 0.089642 Vib (V=0) 8 0.107580D+01 0.031730 0.073061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.510480D+08 7.707979 17.748277 Rotational 0.432415D+06 5.635900 12.977140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008705 -0.000030512 -0.000000611 2 6 -0.000011616 -0.000001235 0.000000074 3 6 0.000001662 0.000015775 -0.000000199 4 6 0.000022273 -0.000011690 0.000000144 5 6 -0.000019205 -0.000012075 -0.000000108 6 6 0.000010994 0.000036686 -0.000000073 7 7 0.000020706 0.000020665 -0.000002516 8 6 -0.000023317 -0.000001033 0.000007788 9 8 -0.000001998 -0.000006138 -0.000004417 10 1 0.000000514 -0.000003532 -0.000000018 11 1 0.000001442 -0.000008983 -0.000000025 12 1 0.000003353 -0.000001353 0.000000000 13 1 0.000006221 0.000002768 -0.000000048 14 1 -0.000002325 0.000000657 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036686 RMS 0.000011649 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000009( 1) -0.000031( 15) -0.000001( 29) 2 C -0.000012( 2) -0.000001( 16) 0.000000( 30) 3 C 0.000002( 3) 0.000016( 17) 0.000000( 31) 4 C 0.000022( 4) -0.000012( 18) 0.000000( 32) 5 C -0.000019( 5) -0.000012( 19) 0.000000( 33) 6 C 0.000011( 6) 0.000037( 20) 0.000000( 34) 7 N 0.000021( 7) 0.000021( 21) -0.000003( 35) 8 C -0.000023( 8) -0.000001( 22) 0.000008( 36) 9 O -0.000002( 9) -0.000006( 23) -0.000004( 37) 10 H 0.000001( 10) -0.000004( 24) 0.000000( 38) 11 H 0.000001( 11) -0.000009( 25) 0.000000( 39) 12 H 0.000003( 12) -0.000001( 26) 0.000000( 40) 13 H 0.000006( 13) 0.000003( 27) 0.000000( 41) 14 H -0.000002( 14) 0.000001( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000036686 RMS 0.000011649 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 --- 0.00128 0.00278 0.01321 0.01553 0.02834 Eigenvalues --- 0.03059 0.03901 0.05141 0.05363 0.05960 Eigenvalues --- 0.06394 0.07603 0.08885 0.09069 0.10306 Eigenvalues --- 0.14586 0.14999 0.18429 0.18549 0.19779 Eigenvalues --- 0.20084 0.24072 0.27775 0.38574 0.41598 Eigenvalues --- 0.59451 0.68381 0.81823 0.87260 0.99971 Eigenvalues --- 1.08758 1.13217 1.27922 1.28277 1.29510 Eigenvalues --- 2.75518 Angle between quadratic step and forces= 66.81 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000005 0.000001 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.51310 -0.00001 0.00000 -0.00003 -0.00002 -0.51312 Y1 -0.02203 -0.00003 0.00000 -0.00002 -0.00002 -0.02206 Z1 -0.00010 0.00000 0.00000 0.00006 0.00006 -0.00003 X2 2.13777 -0.00001 0.00000 -0.00005 -0.00005 2.13773 Y2 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00013 Z2 0.00011 0.00000 0.00000 0.00005 0.00006 0.00017 X3 3.42249 0.00000 0.00000 0.00000 -0.00001 3.42248 Y3 2.29740 0.00002 0.00000 0.00004 0.00004 2.29744 Z3 0.00074 0.00000 0.00000 0.00000 0.00000 0.00075 X4 2.09066 0.00002 0.00000 0.00003 0.00002 2.09068 Y4 4.57665 -0.00001 0.00000 0.00001 0.00001 4.57666 Z4 0.00117 0.00000 0.00000 -0.00004 -0.00004 0.00113 X5 -0.54736 -0.00002 0.00000 -0.00002 -0.00003 -0.54739 Y5 4.54465 -0.00001 0.00000 0.00001 0.00001 4.54466 Z5 0.00097 0.00000 0.00000 -0.00004 -0.00004 0.00093 X6 -1.85444 0.00001 0.00000 -0.00001 -0.00002 -1.85445 Y6 2.25791 0.00004 0.00000 0.00006 0.00005 2.25796 Z6 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 X7 -1.88800 0.00002 0.00000 0.00013 0.00014 -1.88786 Y7 -2.27909 0.00002 0.00000 -0.00004 -0.00005 -2.27914 Z7 -0.00072 0.00000 0.00000 0.00010 0.00010 -0.00061 X8 -1.55956 -0.00002 0.00000 -0.00008 -0.00006 -1.55962 Y8 -4.54014 0.00000 0.00000 -0.00006 -0.00007 -4.54021 Z8 -0.00113 0.00001 0.00000 0.00004 0.00004 -0.00109 X9 -1.51076 0.00000 0.00000 0.00000 0.00002 -1.51074 Y9 -6.76693 -0.00001 0.00000 -0.00007 -0.00008 -6.76701 Z9 -0.00143 0.00000 0.00000 -0.00016 -0.00015 -0.00158 X10 3.16862 0.00000 0.00000 -0.00002 -0.00002 3.16861 Y10 -1.77571 0.00000 0.00000 0.00004 0.00005 -1.77567 Z10 -0.00023 0.00000 0.00000 0.00009 0.00009 -0.00013 X11 5.47581 0.00000 0.00000 0.00000 -0.00001 5.47581 Y11 2.30268 -0.00001 0.00000 -0.00010 -0.00010 2.30258 Z11 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 X12 3.10265 0.00000 0.00000 0.00001 0.00000 3.10265 Y12 6.36228 0.00000 0.00000 0.00002 0.00002 6.36230 Z12 0.00167 0.00000 0.00000 -0.00009 -0.00008 0.00158 X13 -1.59936 0.00001 0.00000 0.00006 0.00004 -1.59932 Y13 6.30773 0.00000 0.00000 0.00006 0.00005 6.30778 Z13 0.00130 0.00000 0.00000 -0.00008 -0.00007 0.00123 X14 -3.90441 0.00000 0.00000 -0.00003 -0.00003 -3.90444 Y14 2.20653 0.00000 0.00000 0.00005 0.00004 2.20657 Z14 0.00017 0.00000 0.00000 0.00002 0.00003 0.00019 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-4.802230D-09 Optimization completed. -- Stationary point found. 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 59 minutes 15.0 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 19:07:59 2010.