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= 3160. 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; ------------ Pyrocatechol ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08543 -0.86279 0.01815 C 1.30558 -0.858 0.06362 C 1.99221 0.35842 0.03989 C 1.28797 1.56156 -0.04004 C -0.10886 1.55848 -0.06378 C -0.79413 0.34797 -0.01813 H 1.82976 -1.80801 0.10189 H 3.07797 0.36216 0.07015 H 1.82286 2.50644 -0.07031 H -0.68053 2.4807 -0.10199 O -0.77892 -2.05731 0.04917 H -1.52963 -1.97572 -0.56372 O -2.1752 0.32821 -0.04891 H -2.4715 -0.36669 0.56362 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 -0.085429 -0.862786 0.018152 2 6 0 1.305577 -0.858003 0.063625 3 6 0 1.992208 0.358424 0.039890 4 6 0 1.287972 1.561561 -0.040044 5 6 0 -0.108862 1.558481 -0.063780 6 6 0 -0.794126 0.347974 -0.018132 7 1 0 1.829763 -1.808011 0.101888 8 1 0 3.077971 0.362162 0.070154 9 1 0 1.822858 2.506437 -0.070307 10 1 0 -0.680533 2.480697 -0.101990 11 8 0 -0.778917 -2.057310 0.049167 12 1 0 -1.529634 -1.975717 -0.563724 13 8 0 -2.175204 0.328213 -0.048905 14 1 0 -2.471502 -0.366688 0.563622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391757 0.000000 3 C 2.410063 1.397040 0.000000 4 C 2.786947 2.421847 1.396380 0.000000 5 C 2.422766 2.802903 2.421855 1.397039 0.000000 6 C 1.403392 2.422771 2.786958 2.410063 1.391760 7 H 2.137387 1.085702 2.173401 3.415801 3.888313 8 H 3.392684 2.151796 1.086191 2.157498 3.406615 9 H 3.873119 3.406608 2.157495 1.086191 2.151792 10 H 3.398156 3.888313 3.415804 2.173398 1.085702 11 O 1.381584 2.404925 3.676274 4.168479 3.679086 12 H 1.913877 3.111474 4.268013 4.552524 3.841756 13 O 2.406270 3.679077 4.168468 3.676250 2.404901 14 H 2.497398 3.841577 4.552449 4.268044 3.111587 6 7 8 9 10 6 C 0.000000 7 H 3.398157 0.000000 8 H 3.873129 2.503733 0.000000 9 H 3.392682 4.317888 2.488565 0.000000 10 H 2.137391 4.973546 4.317890 2.503724 0.000000 11 O 2.406274 2.621096 4.553007 5.254645 4.541589 12 H 2.497636 3.428807 5.205527 5.618930 4.560021 13 O 1.381562 4.541581 5.254634 4.552979 2.621077 14 H 1.913837 4.559769 5.618842 5.205597 3.429025 11 12 13 14 11 O 0.000000 12 H 0.972558 0.000000 13 O 2.765855 2.447426 0.000000 14 H 2.446980 2.178761 0.972558 0.000000 Stoichiometry C6H6O2 Framework group C1[X(C6H6O2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509581 -0.701679 0.001241 2 6 0 -0.693299 -1.401236 -0.024994 3 6 0 -1.900379 -0.697915 -0.020731 4 6 0 -1.900400 0.697851 0.020695 5 6 0 -0.693350 1.401220 0.025080 6 6 0 0.509559 0.701711 -0.001210 7 1 0 -0.665765 -2.486557 -0.033305 8 1 0 -2.839301 -1.243812 -0.035982 9 1 0 -2.839343 1.243716 0.035850 10 1 0 -0.665864 2.486543 0.033339 11 8 0 1.711514 -1.382843 -0.010917 12 1 0 2.318149 -0.916441 0.589360 13 8 0 1.711439 1.382927 0.010827 14 1 0 2.318224 0.916161 -0.589016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3734273 2.2282819 1.3471190 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.962968441445 -1.325981164497 0.002344772142 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 0.962968441445 -1.325981164497 0.002344772142 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 0.962968441445 -1.325981164497 0.002344772142 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.962968441445 -1.325981164497 0.002344772142 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.310144999550 -2.647951414014 -0.047232630189 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.310144999550 -2.647951414014 -0.047232630189 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.310144999550 -2.647951414014 -0.047232630189 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.310144999550 -2.647951414014 -0.047232630189 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.591195036277 -1.318867547332 -0.039176492856 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 -3.591195036277 -1.318867547332 -0.039176492856 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 -3.591195036277 -1.318867547332 -0.039176492856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.591195036277 -1.318867547332 -0.039176492856 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.591236465194 1.318746846259 0.039107419089 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.591236465194 1.318746846259 0.039107419089 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.591236465194 1.318746846259 0.039107419089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.591236465194 1.318746846259 0.039107419089 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.310241792023 2.647921966887 0.047393941119 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.310241792023 2.647921966887 0.047393941119 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.310241792023 2.647921966887 0.047393941119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.310241792023 2.647921966887 0.047393941119 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.962927727956 1.326041420425 -0.002286600671 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 0.962927727956 1.326041420425 -0.002286600671 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 0.962927727956 1.326041420425 -0.002286600671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.962927727956 1.326041420425 -0.002286600671 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.258113743725 -4.698911732604 -0.062936854572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.258113743725 -4.698911732604 -0.062936854572 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.365500791963 -2.350463688120 -0.067995464711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.365500791963 -2.350463688120 -0.067995464711 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.365580259468 2.350283081193 0.067746047856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.365580259468 2.350283081193 0.067746047856 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.258301538537 4.698885219875 0.063002260743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.258301538537 4.698885219875 0.063002260743 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 3.234293378531 -2.613193841325 -0.020630659365 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 3.234293378531 -2.613193841325 -0.020630659365 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 3.234293378531 -2.613193841325 -0.020630659365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 3.234293378531 -2.613193841325 -0.020630659365 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 4.380665829051 -1.731823163777 1.113729680754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 4.380665829051 -1.731823163777 1.113729680754 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 39 S 6 bf 116 - 116 3.234150996709 2.613353468143 0.020459400166 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 40 SP 3 bf 117 - 120 3.234150996709 2.613353468143 0.020459400166 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 41 SP 1 bf 121 - 124 3.234150996709 2.613353468143 0.020459400166 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 42 D 1 bf 125 - 130 3.234150996709 2.613353468143 0.020459400166 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 4.380808244579 1.731292622522 -1.113078048279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 4.380808244579 1.731292622522 -1.113078048279 0.1612777588D+00 0.1000000000D+01 There are 132 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -382.676300586 A.U. after 14 cycles Convg = 0.4270D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 31 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.79D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 63.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18142 -19.18142 -10.24509 -10.24458 -10.18854 Alpha occ. eigenvalues -- -10.18852 -10.18761 -10.18710 -1.07211 -1.04341 Alpha occ. eigenvalues -- -0.84619 -0.74514 -0.73257 -0.61727 -0.61071 Alpha occ. eigenvalues -- -0.56737 -0.51625 -0.49384 -0.45147 -0.44479 Alpha occ. eigenvalues -- -0.42663 -0.40138 -0.37633 -0.36799 -0.36475 Alpha occ. eigenvalues -- -0.32317 -0.32283 -0.24109 -0.22080 Alpha virt. eigenvalues -- 0.00392 0.01116 0.04635 0.10043 0.10979 Alpha virt. eigenvalues -- 0.15063 0.16788 0.17485 0.18501 0.21314 Alpha virt. eigenvalues -- 0.25843 0.32134 0.32183 0.33887 0.35861 Alpha virt. eigenvalues -- 0.50027 0.52190 0.52213 0.54468 0.57571 Alpha virt. eigenvalues -- 0.58445 0.59940 0.60629 0.61207 0.61552 Alpha virt. eigenvalues -- 0.63072 0.64506 0.67161 0.67459 0.76609 Alpha virt. eigenvalues -- 0.77241 0.77310 0.82274 0.84016 0.85960 Alpha virt. eigenvalues -- 0.86529 0.89715 0.92009 0.92668 0.93700 Alpha virt. eigenvalues -- 0.97860 1.00238 1.02362 1.04320 1.09096 Alpha virt. eigenvalues -- 1.09527 1.11747 1.17403 1.20715 1.22740 Alpha virt. eigenvalues -- 1.26164 1.32647 1.37705 1.40809 1.42004 Alpha virt. eigenvalues -- 1.45349 1.48247 1.50089 1.53625 1.67650 Alpha virt. eigenvalues -- 1.70975 1.77632 1.80386 1.82710 1.84362 Alpha virt. eigenvalues -- 1.88549 1.90577 1.93964 1.95852 1.98268 Alpha virt. eigenvalues -- 2.00850 2.04130 2.09922 2.14511 2.20273 Alpha virt. eigenvalues -- 2.23496 2.26118 2.26847 2.29980 2.33809 Alpha virt. eigenvalues -- 2.42136 2.48090 2.49185 2.55921 2.56580 Alpha virt. eigenvalues -- 2.64955 2.67931 2.70539 2.71561 2.78484 Alpha virt. eigenvalues -- 2.82311 2.89352 3.01025 3.17887 3.41665 Alpha virt. eigenvalues -- 3.78171 4.06017 4.08737 4.16864 4.19677 Alpha virt. eigenvalues -- 4.35951 4.46617 4.87227 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18142 -19.18142 -10.24509 -10.24458 -10.18854 1 1 C 1S -0.00007 0.00002 0.69867 0.70553 -0.00363 2 2S -0.00004 0.00027 0.03422 0.03575 -0.00062 3 2PX 0.00034 0.00011 0.00054 0.00053 0.00024 4 2PY -0.00021 -0.00013 -0.00041 -0.00002 0.00012 5 2PZ -0.00004 -0.00001 -0.00005 -0.00006 0.00000 6 3S 0.00208 -0.00235 -0.00595 -0.02309 0.00386 7 3PX -0.00463 0.00111 0.00249 0.01101 -0.00209 8 3PY 0.00368 -0.00077 -0.00008 -0.00841 -0.00044 9 3PZ 0.00017 0.00014 0.00014 0.00014 -0.00002 10 4XX -0.00005 0.00001 -0.00630 -0.00581 -0.00024 11 4YY 0.00002 -0.00004 -0.00659 -0.00597 -0.00017 12 4ZZ -0.00012 0.00002 -0.00680 -0.00644 -0.00012 13 4XY -0.00001 -0.00006 -0.00026 -0.00013 -0.00007 14 4XZ 0.00001 -0.00001 0.00001 -0.00001 -0.00001 15 4YZ 0.00000 0.00001 0.00001 0.00002 -0.00001 16 2 C 1S 0.00001 0.00000 0.00331 0.00333 0.70010 17 2S 0.00016 0.00002 -0.00033 -0.00052 0.03494 18 2PX -0.00003 0.00007 -0.00017 -0.00005 0.00014 19 2PY -0.00002 0.00004 -0.00020 -0.00010 0.00015 20 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 21 3S -0.00239 0.00127 0.00383 0.01345 -0.01063 22 3PX 0.00035 -0.00022 0.00097 -0.00011 -0.00059 23 3PY -0.00227 0.00061 0.00224 0.00807 -0.00187 24 3PZ -0.00011 -0.00002 -0.00001 0.00012 -0.00004 25 4XX -0.00005 0.00000 -0.00026 -0.00039 -0.00653 26 4YY -0.00007 0.00000 -0.00011 -0.00016 -0.00661 27 4ZZ 0.00003 0.00002 -0.00021 -0.00024 -0.00682 28 4XY -0.00003 0.00000 0.00004 -0.00004 0.00001 29 4XZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 30 4YZ -0.00002 0.00000 0.00000 0.00001 0.00000 31 3 C 1S 0.00000 0.00002 -0.00005 0.00015 0.21915 32 2S -0.00003 0.00008 -0.00013 0.00040 0.01046 33 2PX 0.00005 0.00001 -0.00010 -0.00005 -0.00018 34 2PY -0.00002 0.00002 0.00001 0.00005 -0.00001 35 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 36 3S 0.00191 -0.00101 -0.00060 -0.00940 0.00112 37 3PX 0.00085 -0.00055 -0.00014 -0.00481 0.00141 38 3PY 0.00032 -0.00013 -0.00003 -0.00196 0.00000 39 3PZ 0.00002 0.00001 0.00002 -0.00006 0.00000 40 4XX 0.00001 0.00000 0.00004 0.00006 -0.00231 41 4YY 0.00003 0.00000 0.00002 0.00000 -0.00229 42 4ZZ 0.00001 0.00004 -0.00007 0.00012 -0.00227 43 4XY -0.00003 0.00002 -0.00002 0.00003 0.00010 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00001 -0.00005 -0.00015 0.20718 47 2S 0.00009 0.00003 -0.00013 -0.00040 0.00990 48 2PX -0.00002 0.00005 -0.00010 0.00005 -0.00016 49 2PY -0.00003 0.00000 -0.00001 0.00005 0.00003 50 2PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 51 3S -0.00200 0.00080 -0.00069 0.00939 0.00061 52 3PX -0.00097 0.00029 -0.00018 0.00481 0.00107 53 3PY 0.00031 -0.00015 0.00004 -0.00196 0.00005 54 3PZ 0.00000 -0.00003 -0.00002 -0.00006 0.00000 55 4XX -0.00001 0.00001 0.00005 -0.00006 -0.00217 56 4YY -0.00002 0.00002 0.00002 0.00000 -0.00216 57 4ZZ 0.00002 0.00003 -0.00007 -0.00013 -0.00214 58 4XY -0.00003 0.00001 0.00002 0.00003 -0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 0.00001 0.00334 -0.00330 0.63578 62 2S -0.00009 0.00013 -0.00034 0.00052 0.03170 63 2PX 0.00007 0.00002 -0.00017 0.00005 0.00013 64 2PY -0.00004 -0.00001 0.00020 -0.00010 -0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S 0.00252 -0.00100 0.00395 -0.01341 -0.00930 67 3PX -0.00040 0.00012 0.00097 0.00012 -0.00057 68 3PY -0.00194 0.00133 -0.00231 0.00805 0.00149 69 3PZ -0.00005 0.00010 0.00001 0.00012 0.00003 70 4XX 0.00003 -0.00004 -0.00027 0.00039 -0.00593 71 4YY 0.00005 -0.00006 -0.00011 0.00016 -0.00601 72 4ZZ 0.00000 0.00003 -0.00021 0.00024 -0.00620 73 4XY -0.00002 0.00002 -0.00004 -0.00004 -0.00001 74 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00000 -0.00001 0.00000 76 6 C 1S 0.00006 -0.00004 0.70513 -0.69907 -0.00329 77 2S 0.00023 0.00014 0.03455 -0.03543 -0.00056 78 2PX -0.00013 0.00033 0.00055 -0.00053 0.00022 79 2PY -0.00004 0.00024 0.00041 -0.00002 -0.00011 80 2PZ -0.00002 0.00004 0.00005 -0.00006 0.00000 81 3S -0.00314 0.00007 -0.00616 0.02304 0.00311 82 3PX 0.00385 -0.00281 0.00259 -0.01099 -0.00176 83 3PY 0.00297 -0.00230 0.00016 -0.00841 0.00051 84 3PZ 0.00000 -0.00022 -0.00014 0.00014 0.00001 85 4XX 0.00004 -0.00003 -0.00635 0.00575 -0.00022 86 4YY -0.00004 -0.00001 -0.00665 0.00591 -0.00014 87 4ZZ 0.00009 -0.00007 -0.00686 0.00638 -0.00011 88 4XY 0.00004 0.00005 0.00026 -0.00013 0.00006 89 4XZ 0.00001 0.00000 -0.00001 -0.00001 0.00001 90 4YZ 0.00001 0.00001 0.00001 -0.00002 0.00000 91 7 H 1S -0.00006 0.00004 0.00003 0.00023 -0.00030 92 2S -0.00077 0.00004 0.00074 0.00187 0.00100 93 8 H 1S 0.00002 -0.00001 0.00000 -0.00012 -0.00011 94 2S 0.00014 -0.00014 0.00013 -0.00105 0.00067 95 9 H 1S -0.00002 0.00001 0.00000 0.00012 -0.00011 96 2S -0.00020 0.00001 0.00012 0.00106 0.00059 97 10 H 1S 0.00007 -0.00001 0.00003 -0.00023 -0.00027 98 2S 0.00053 -0.00056 0.00075 -0.00186 0.00097 99 11 O 1S 0.93168 0.34264 0.00004 0.00017 -0.00003 100 2S 0.02394 0.00909 0.00045 0.00112 -0.00015 101 2PX -0.00006 -0.00007 0.00005 -0.00003 0.00001 102 2PY 0.00082 0.00030 0.00001 -0.00001 -0.00002 103 2PZ 0.00051 0.00020 0.00002 0.00000 0.00001 104 3S 0.01387 0.00319 -0.00206 -0.00645 0.00061 105 3PX -0.00138 0.00015 0.00092 0.00227 -0.00014 106 3PY 0.00041 0.00000 -0.00083 -0.00102 0.00024 107 3PZ -0.00007 -0.00006 -0.00015 -0.00006 -0.00003 108 4XX -0.00770 -0.00271 -0.00023 0.00002 -0.00002 109 4YY -0.00782 -0.00269 0.00018 0.00049 -0.00003 110 4ZZ -0.00778 -0.00269 0.00040 0.00080 -0.00012 111 4XY -0.00003 0.00002 0.00035 0.00042 -0.00003 112 4XZ -0.00001 0.00000 -0.00002 -0.00001 0.00000 113 4YZ -0.00002 -0.00002 -0.00003 -0.00003 0.00000 114 12 H 1S 0.00035 0.00017 0.00011 0.00016 -0.00001 115 2S -0.00082 -0.00049 0.00022 -0.00026 0.00010 116 13 O 1S -0.34253 0.93172 0.00005 -0.00017 -0.00003 117 2S -0.00859 0.02413 0.00046 -0.00112 -0.00015 118 2PX -0.00002 -0.00009 0.00005 0.00003 0.00001 119 2PY 0.00030 -0.00082 -0.00001 -0.00001 0.00002 120 2PZ 0.00018 -0.00051 -0.00002 0.00000 -0.00001 121 3S -0.00656 0.01264 -0.00212 0.00643 0.00058 122 3PX 0.00101 -0.00095 0.00094 -0.00226 -0.00014 123 3PY 0.00027 -0.00031 0.00084 -0.00102 -0.00024 124 3PZ 0.00000 0.00009 0.00015 -0.00006 0.00002 125 4XX 0.00292 -0.00762 -0.00023 -0.00002 -0.00002 126 4YY 0.00302 -0.00770 0.00018 -0.00049 -0.00003 127 4ZZ 0.00300 -0.00767 0.00041 -0.00080 -0.00011 128 4XY -0.00004 0.00001 -0.00035 0.00042 0.00003 129 4XZ 0.00000 0.00001 0.00002 -0.00001 0.00000 130 4YZ 0.00000 -0.00003 -0.00003 0.00003 0.00000 131 14 H 1S -0.00010 0.00037 0.00011 -0.00016 -0.00001 132 2S 0.00016 -0.00095 0.00022 0.00026 0.00010 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18852 -10.18761 -10.18710 -1.07211 -1.04341 1 1 C 1S 0.00349 0.00112 0.00072 -0.06505 -0.04747 2 2S 0.00061 0.00009 0.00040 0.12209 0.08525 3 2PX -0.00020 -0.00004 -0.00006 0.07259 0.06960 4 2PY -0.00013 -0.00005 -0.00002 -0.01493 -0.05588 5 2PZ -0.00001 0.00000 0.00000 0.00163 0.00223 6 3S -0.00780 -0.00177 -0.00774 0.02524 0.06783 7 3PX 0.00341 0.00055 0.00469 -0.00975 -0.05439 8 3PY -0.00074 0.00043 -0.00121 0.02084 0.03829 9 3PZ 0.00006 0.00002 0.00006 0.00079 0.00127 10 4XX 0.00023 0.00010 0.00013 0.00817 0.01035 11 4YY 0.00029 0.00006 0.00011 -0.00015 -0.00710 12 4ZZ 0.00012 0.00000 0.00012 -0.01002 -0.00837 13 4XY 0.00008 0.00006 0.00002 -0.00763 -0.01142 14 4XZ 0.00000 0.00000 -0.00001 0.00086 0.00097 15 4YZ 0.00001 0.00000 0.00000 -0.00013 -0.00005 16 2 C 1S -0.65682 -0.21272 -0.13728 -0.01142 -0.00937 17 2S -0.03307 -0.01102 -0.00751 0.02243 0.01856 18 2PX -0.00011 0.00019 0.00017 0.01555 0.01387 19 2PY -0.00021 -0.00023 -0.00019 0.00700 0.00188 20 2PZ 0.00001 0.00000 0.00000 0.00042 0.00054 21 3S 0.01368 0.00671 0.01352 0.01009 -0.02949 22 3PX 0.00021 -0.00077 -0.00075 0.01594 0.01576 23 3PY 0.00395 0.00169 0.00610 -0.01138 -0.02823 24 3PZ 0.00007 0.00004 0.00010 -0.00039 -0.00138 25 4XX 0.00612 0.00170 0.00092 0.00343 0.00348 26 4YY 0.00618 0.00187 0.00107 -0.00039 -0.00111 27 4ZZ 0.00628 0.00194 0.00112 -0.00109 -0.00102 28 4XY -0.00003 0.00004 0.00009 0.00137 0.00082 29 4XZ -0.00001 0.00000 0.00000 0.00009 0.00008 30 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00002 31 3 C 1S -0.12599 0.66657 0.69101 -0.00270 -0.00110 32 2S -0.00590 0.03308 0.03523 0.00598 0.00111 33 2PX 0.00017 0.00020 0.00026 0.00440 0.00201 34 2PY -0.00017 -0.00018 0.00028 0.00078 -0.00115 35 2PZ -0.00001 0.00000 0.00001 0.00003 0.00001 36 3S -0.00509 -0.00790 -0.02206 0.01432 0.02882 37 3PX -0.00344 -0.00142 -0.00620 0.00056 0.01614 38 3PY -0.00056 0.00068 -0.00460 -0.00532 -0.00346 39 3PZ -0.00004 -0.00002 -0.00018 0.00016 0.00021 40 4XX 0.00140 -0.00628 -0.00622 0.00044 0.00033 41 4YY 0.00137 -0.00639 -0.00602 0.00002 -0.00016 42 4ZZ 0.00135 -0.00649 -0.00642 -0.00007 -0.00025 43 4XY -0.00005 -0.00005 -0.00011 0.00000 -0.00026 44 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00003 45 4YZ 0.00000 0.00000 0.00001 0.00001 -0.00003 46 4 C 1S 0.14700 0.67069 -0.68655 -0.00270 0.00110 47 2S 0.00690 0.03329 -0.03501 0.00598 -0.00111 48 2PX -0.00019 0.00020 -0.00026 0.00440 -0.00201 49 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0.01216 15 4YZ 0.00785 16 2 C 1S 1.99186 17 2S 0.70793 18 2PX 0.75447 19 2PY 0.75279 20 2PZ 0.58457 21 3S 0.51904 22 3PX 0.19798 23 3PY 0.20852 24 3PZ 0.44060 25 4XX 0.00080 26 4YY 0.01396 27 4ZZ -0.02453 28 4XY 0.01030 29 4XZ 0.00658 30 4YZ 0.00215 31 3 C 1S 1.99187 32 2S 0.70790 33 2PX 0.74855 34 2PY 0.75623 35 2PZ 0.57457 36 3S 0.51956 37 3PX 0.21924 38 3PY 0.17634 39 3PZ 0.43454 40 4XX 0.00970 41 4YY 0.00252 42 4ZZ -0.02461 43 4XY 0.01365 44 4XZ 0.00320 45 4YZ 0.00538 46 4 C 1S 1.99187 47 2S 0.70790 48 2PX 0.74855 49 2PY 0.75624 50 2PZ 0.57455 51 3S 0.51956 52 3PX 0.21924 53 3PY 0.17634 54 3PZ 0.43453 55 4XX 0.00970 56 4YY 0.00252 57 4ZZ -0.02461 58 4XY 0.01365 59 4XZ 0.00320 60 4YZ 0.00538 61 5 C 1S 1.99186 62 2S 0.70792 63 2PX 0.75447 64 2PY 0.75279 65 2PZ 0.58459 66 3S 0.51903 67 3PX 0.19798 68 3PY 0.20852 69 3PZ 0.44062 70 4XX 0.00080 71 4YY 0.01396 72 4ZZ -0.02453 73 4XY 0.01030 74 4XZ 0.00658 75 4YZ 0.00215 76 6 C 1S 1.99199 77 2S 0.71025 78 2PX 0.67204 79 2PY 0.74476 80 2PZ 0.62165 81 3S 0.41033 82 3PX 0.05695 83 3PY 0.07201 84 3PZ 0.40358 85 4XX 0.00824 86 4YY 0.00425 87 4ZZ -0.02585 88 4XY 0.02140 89 4XZ 0.01216 90 4YZ 0.00785 91 7 H 1S 0.52962 92 2S 0.32921 93 8 H 1S 0.53323 94 2S 0.33698 95 9 H 1S 0.53323 96 2S 0.33698 97 10 H 1S 0.52962 98 2S 0.32921 99 11 O 1S 1.99228 100 2S 0.89745 101 2PX 0.85840 102 2PY 1.03397 103 2PZ 1.03361 104 3S 1.01447 105 3PX 0.48251 106 3PY 0.66213 107 3PZ 0.65926 108 4XX 0.01158 109 4YY -0.00668 110 4ZZ -0.00393 111 4XY 0.01009 112 4XZ 0.00671 113 4YZ 0.00645 114 12 H 1S 0.47100 115 2S 0.12437 116 13 O 1S 1.99228 117 2S 0.89745 118 2PX 0.85837 119 2PY 1.03388 120 2PZ 1.03373 121 3S 1.01446 122 3PX 0.48247 123 3PY 0.66204 124 3PZ 0.65938 125 4XX 0.01159 126 4YY -0.00667 127 4ZZ -0.00395 128 4XY 0.01010 129 4XZ 0.00671 130 4YZ 0.00645 131 14 H 1S 0.47099 132 2S 0.12438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754407 0.515399 -0.016127 -0.039876 -0.044847 0.410903 2 C 0.515399 4.969955 0.525890 -0.031961 -0.036517 -0.044844 3 C -0.016127 0.525890 4.871017 0.545634 -0.031964 -0.039871 4 C -0.039876 -0.031961 0.545634 4.870996 0.525901 -0.016125 5 C -0.044847 -0.036517 -0.031964 0.525901 4.969970 0.515392 6 C 0.410903 -0.044844 -0.039871 -0.016125 0.515392 4.754273 7 H -0.033680 0.345071 -0.041773 0.004759 0.000163 0.005970 8 H 0.004435 -0.040551 0.360319 -0.042478 0.004633 0.000528 9 H 0.000528 0.004633 -0.042478 0.360319 -0.040552 0.004435 10 H 0.005971 0.000163 0.004759 -0.041775 0.345071 -0.033679 11 O 0.261475 -0.051326 0.003280 0.000092 0.005009 -0.060502 12 H -0.034016 0.005685 -0.000095 -0.000042 0.000432 -0.012387 13 O -0.060511 0.005009 0.000092 0.003280 -0.051331 0.261537 14 H -0.012396 0.000433 -0.000042 -0.000095 0.005690 -0.034017 7 8 9 10 11 12 1 C -0.033680 0.004435 0.000528 0.005971 0.261475 -0.034016 2 C 0.345071 -0.040551 0.004633 0.000163 -0.051326 0.005685 3 C -0.041773 0.360319 -0.042478 0.004759 0.003280 -0.000095 4 C 0.004759 -0.042478 0.360319 -0.041775 0.000092 -0.000042 5 C 0.000163 0.004633 -0.040552 0.345071 0.005009 0.000432 6 C 0.005970 0.000528 0.004435 -0.033679 -0.060502 -0.012387 7 H 0.585373 -0.005919 -0.000167 0.000015 -0.000578 -0.000344 8 H -0.005919 0.595005 -0.005545 -0.000167 -0.000057 0.000005 9 H -0.000167 -0.005545 0.595004 -0.005919 0.000002 0.000000 10 H 0.000015 -0.000167 -0.005919 0.585372 -0.000052 -0.000012 11 O -0.000578 -0.000057 0.000002 -0.000052 8.265544 0.232435 12 H -0.000344 0.000005 0.000000 -0.000012 0.232435 0.389493 13 O -0.000052 0.000002 -0.000057 -0.000579 -0.014091 0.017032 14 H -0.000012 0.000000 0.000005 -0.000344 0.017057 -0.002819 13 14 1 C -0.060511 -0.012396 2 C 0.005009 0.000433 3 C 0.000092 -0.000042 4 C 0.003280 -0.000095 5 C -0.051331 0.005690 6 C 0.261537 -0.034017 7 H -0.000052 -0.000012 8 H 0.000002 0.000000 9 H -0.000057 0.000005 10 H -0.000579 -0.000344 11 O -0.014091 0.017057 12 H 0.017032 -0.002819 13 O 8.265506 0.232431 14 H 0.232431 0.389480 Mulliken atomic charges: 1 1 C 0.288336 2 C -0.167039 3 C -0.138641 4 C -0.138631 5 C -0.167050 6 C 0.288385 7 H 0.141174 8 H 0.129791 9 H 0.129793 10 H 0.141175 11 O -0.658286 12 H 0.404632 13 O -0.658268 14 H 0.404629 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.288336 2 C -0.025865 3 C -0.008850 4 C -0.008838 5 C -0.025875 6 C 0.288385 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.253654 12 H 0.000000 13 O -0.253639 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.387543 2 C -0.045089 3 C -0.032094 4 C -0.031990 5 C -0.045159 6 C 0.387653 7 H 0.040885 8 H 0.019697 9 H 0.019698 10 H 0.040886 11 O -0.647313 12 H 0.276312 13 O -0.647384 14 H 0.276355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.387543 2 C -0.004204 3 C -0.012397 4 C -0.012292 5 C -0.004273 6 C 0.387653 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.371000 12 H 0.000000 13 O -0.371029 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.3509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5144 Y= -0.0005 Z= 0.0007 Tot= 0.5144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8037 YY= -47.2063 ZZ= -47.1313 XY= -0.0011 XZ= 0.0021 YZ= -1.6844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2434 YY= -3.1592 ZZ= -3.0842 XY= -0.0011 XZ= 0.0021 YZ= -1.6844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3040 YYY= -0.0017 ZZZ= 0.0005 XYY= -8.5607 XXY= -0.0013 XXZ= 0.0034 XZZ= 11.7698 YZZ= -0.0011 YYZ= 0.0013 XYZ= -5.0789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.6351 YYYY= -407.7003 ZZZZ= -47.4912 XXXY= -0.0032 XXXZ= 0.0116 YYYX= -0.0045 YYYZ= -0.7750 ZZZX= 0.0023 ZZZY= -1.9291 XXYY= -177.4801 XXZZ= -108.4247 YYZZ= -81.1802 XXYZ= -12.1595 YYXZ= 0.0040 ZZXY= -0.0026 N-N= 3.502139989526D+02 E-N=-1.593175845737D+03 KE= 3.791936787639D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18142 29.02532 2 (A)--O -19.18142 29.02725 3 (A)--O -10.24509 15.87789 4 (A)--O -10.24458 15.88985 5 (A)--O -10.18854 15.87611 6 (A)--O -10.18852 15.87825 7 (A)--O -10.18761 15.87840 8 (A)--O -10.18710 15.88822 9 (A)--O -1.07211 2.43023 10 (A)--O -1.04341 2.66630 11 (A)--O -0.84619 1.56730 12 (A)--O -0.74514 1.67325 13 (A)--O -0.73257 1.79336 14 (A)--O -0.61727 1.73660 15 (A)--O -0.61071 1.52891 16 (A)--O -0.56737 1.69069 17 (A)--O -0.51625 1.72614 18 (A)--O -0.49384 1.34849 19 (A)--O -0.45147 1.47282 20 (A)--O -0.44479 1.60854 21 (A)--O -0.42663 1.41101 22 (A)--O -0.40138 1.96636 23 (A)--O -0.37633 1.87639 24 (A)--O -0.36799 1.69392 25 (A)--O -0.36475 1.55858 26 (A)--O -0.32317 1.98065 27 (A)--O -0.32283 1.62596 28 (A)--O -0.24109 1.30181 29 (A)--O -0.22080 1.59821 30 (A)--V 0.00392 1.43924 31 (A)--V 0.01116 1.55663 32 (A)--V 0.04635 1.45533 33 (A)--V 0.10043 1.07982 34 (A)--V 0.10979 1.37195 35 (A)--V 0.15063 0.99743 36 (A)--V 0.16788 1.59865 37 (A)--V 0.17485 1.60385 38 (A)--V 0.18501 1.15633 39 (A)--V 0.21314 2.04516 40 (A)--V 0.25843 2.43029 41 (A)--V 0.32134 1.73319 42 (A)--V 0.32183 2.01320 43 (A)--V 0.33887 1.74520 44 (A)--V 0.35861 2.08575 45 (A)--V 0.50027 2.38243 46 (A)--V 0.52190 2.00393 47 (A)--V 0.52213 2.07149 48 (A)--V 0.54468 1.60027 49 (A)--V 0.57571 2.31395 50 (A)--V 0.58445 2.05544 51 (A)--V 0.59940 2.05930 52 (A)--V 0.60629 2.27455 53 (A)--V 0.61207 2.19783 54 (A)--V 0.61552 1.92218 55 (A)--V 0.63072 2.80528 56 (A)--V 0.64506 2.29784 57 (A)--V 0.67161 2.21997 58 (A)--V 0.67459 2.22039 59 (A)--V 0.76609 2.43732 60 (A)--V 0.77241 2.82970 61 (A)--V 0.77310 2.46769 62 (A)--V 0.82274 2.90883 63 (A)--V 0.84016 2.66679 64 (A)--V 0.85960 2.92748 65 (A)--V 0.86529 2.79434 66 (A)--V 0.89715 2.91009 67 (A)--V 0.92009 2.55474 68 (A)--V 0.92668 2.70942 69 (A)--V 0.93700 2.53054 70 (A)--V 0.97860 2.95717 71 (A)--V 1.00238 2.96970 72 (A)--V 1.02362 2.58391 73 (A)--V 1.04320 2.75233 74 (A)--V 1.09096 2.79010 75 (A)--V 1.09527 2.50727 76 (A)--V 1.11747 2.45871 77 (A)--V 1.17403 2.76507 78 (A)--V 1.20715 2.85467 79 (A)--V 1.22740 2.51305 80 (A)--V 1.26164 2.41994 81 (A)--V 1.32647 2.52407 82 (A)--V 1.37705 2.65220 83 (A)--V 1.40809 2.56628 84 (A)--V 1.42004 2.55400 85 (A)--V 1.45349 2.61798 86 (A)--V 1.48247 2.66742 87 (A)--V 1.50089 2.67998 88 (A)--V 1.53625 2.69331 89 (A)--V 1.67650 2.85928 90 (A)--V 1.70975 3.01516 91 (A)--V 1.77632 3.17062 92 (A)--V 1.80386 2.97392 93 (A)--V 1.82710 3.20207 94 (A)--V 1.84362 3.09007 95 (A)--V 1.88549 3.08877 96 (A)--V 1.90577 3.21480 97 (A)--V 1.93964 3.57603 98 (A)--V 1.95852 3.32814 99 (A)--V 1.98268 3.46097 100 (A)--V 2.00850 3.30415 101 (A)--V 2.04130 3.26491 102 (A)--V 2.09922 3.66100 103 (A)--V 2.14511 3.56693 104 (A)--V 2.20273 3.53113 105 (A)--V 2.23496 3.45738 106 (A)--V 2.26118 3.56607 107 (A)--V 2.26847 3.66833 108 (A)--V 2.29980 3.70990 109 (A)--V 2.33809 3.57605 110 (A)--V 2.42136 3.74549 111 (A)--V 2.48090 4.29582 112 (A)--V 2.49185 3.96624 113 (A)--V 2.55921 4.07699 114 (A)--V 2.56580 3.84653 115 (A)--V 2.64955 4.46621 116 (A)--V 2.67931 4.01996 117 (A)--V 2.70539 4.48511 118 (A)--V 2.71561 4.36762 119 (A)--V 2.78484 4.64137 120 (A)--V 2.82311 4.60020 121 (A)--V 2.89352 4.60818 122 (A)--V 3.01025 4.83640 123 (A)--V 3.17887 5.02293 124 (A)--V 3.41665 5.23603 125 (A)--V 3.78171 10.50223 126 (A)--V 4.06017 10.41149 127 (A)--V 4.08737 10.17777 128 (A)--V 4.16864 10.29506 129 (A)--V 4.19677 10.54300 130 (A)--V 4.35951 10.18668 131 (A)--V 4.46617 10.47115 132 (A)--V 4.87227 11.04343 Total kinetic energy from orbitals= 3.791936787639D+02 Exact polarizability: 86.985 0.000 75.981 0.001 0.765 26.876 Approx polarizability: 142.435 0.002 129.191 0.001 2.868 40.461 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039676 -0.000003075 0.000033387 2 6 -0.000033946 -0.000011935 0.000011330 3 6 -0.000005445 0.000054117 -0.000031240 4 6 0.000043919 -0.000032393 0.000026416 5 6 -0.000026254 -0.000022177 0.000002162 6 6 0.000014301 0.000034865 -0.000036821 7 1 0.000005473 0.000024073 -0.000001753 8 1 -0.000010126 -0.000004310 -0.000008174 9 1 -0.000008772 -0.000006530 0.000006697 10 1 0.000023661 -0.000007258 -0.000000539 11 8 -0.000024646 -0.000022363 -0.000037969 12 1 0.000011159 -0.000004789 0.000027096 13 8 -0.000030308 -0.000008746 0.000037628 14 1 0.000001307 0.000010521 -0.000028221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054117 RMS 0.000023915 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000040( 1) -0.000003( 15) 0.000033( 29) 2 C -0.000034( 2) -0.000012( 16) 0.000011( 30) 3 C -0.000005( 3) 0.000054( 17) -0.000031( 31) 4 C 0.000044( 4) -0.000032( 18) 0.000026( 32) 5 C -0.000026( 5) -0.000022( 19) 0.000002( 33) 6 C 0.000014( 6) 0.000035( 20) -0.000037( 34) 7 H 0.000005( 7) 0.000024( 21) -0.000002( 35) 8 H -0.000010( 8) -0.000004( 22) -0.000008( 36) 9 H -0.000009( 9) -0.000007( 23) 0.000007( 37) 10 H 0.000024( 10) -0.000007( 24) -0.000001( 38) 11 O -0.000025( 11) -0.000022( 25) -0.000038( 39) 12 H 0.000011( 12) -0.000005( 26) 0.000027( 40) 13 O -0.000030( 13) -0.000009( 27) 0.000038( 41) 14 H 0.000001( 14) 0.000011( 28) -0.000028( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000054117 RMS 0.000023915 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 350.2139989526 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.676073251 A.U. after 9 cycles Convg = 0.5246D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18363 -19.18362 -10.24432 -10.24381 -10.18661 Alpha occ. eigenvalues -- -10.18661 -10.18439 -10.18385 -1.07407 -1.04555 Alpha occ. eigenvalues -- -0.84432 -0.74346 -0.73088 -0.61677 -0.60926 Alpha occ. eigenvalues -- -0.56838 -0.51546 -0.49231 -0.44913 -0.44502 Alpha occ. eigenvalues -- -0.42566 -0.40199 -0.37632 -0.36727 -0.36269 Alpha occ. eigenvalues -- -0.32357 -0.32198 -0.23940 -0.21997 Alpha virt. eigenvalues -- 0.00580 0.01255 0.04248 0.10432 0.10474 Alpha virt. eigenvalues -- 0.15354 0.17087 0.17789 0.19128 0.21352 Alpha virt. eigenvalues -- 0.25973 0.32288 0.32432 0.34104 0.36030 Alpha virt. eigenvalues -- 0.50126 0.52386 0.52443 0.54619 0.57792 Alpha virt. eigenvalues -- 0.58507 0.60140 0.60851 0.61529 0.61950 Alpha virt. eigenvalues -- 0.63189 0.64491 0.67308 0.67726 0.76435 Alpha virt. eigenvalues -- 0.76888 0.77430 0.82325 0.84337 0.86164 Alpha virt. eigenvalues -- 0.86641 0.89724 0.92334 0.92913 0.93703 Alpha virt. eigenvalues -- 0.97800 0.99981 1.02487 1.04258 1.09082 Alpha virt. eigenvalues -- 1.09650 1.11794 1.17366 1.20511 1.22865 Alpha virt. eigenvalues -- 1.26312 1.32738 1.37863 1.40868 1.42013 Alpha virt. eigenvalues -- 1.45503 1.48520 1.50332 1.53650 1.67544 Alpha virt. eigenvalues -- 1.70865 1.77720 1.80415 1.82717 1.84439 Alpha virt. eigenvalues -- 1.88564 1.90597 1.94240 1.95944 1.98395 Alpha virt. eigenvalues -- 2.00815 2.04199 2.10125 2.14690 2.20299 Alpha virt. eigenvalues -- 2.23746 2.26261 2.26912 2.30082 2.33795 Alpha virt. eigenvalues -- 2.42120 2.48000 2.49091 2.56094 2.56559 Alpha virt. eigenvalues -- 2.65082 2.68072 2.70662 2.71767 2.78580 Alpha virt. eigenvalues -- 2.82561 2.89283 3.01046 3.17954 3.41842 Alpha virt. eigenvalues -- 3.77917 4.05993 4.08992 4.17027 4.19761 Alpha virt. eigenvalues -- 4.36114 4.46828 4.87288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759129 0.515774 -0.016063 -0.040220 -0.044356 0.414402 2 C 0.515774 4.967187 0.526571 -0.032107 -0.036747 -0.044353 3 C -0.016063 0.526571 4.867077 0.545372 -0.032110 -0.040215 4 C -0.040220 -0.032107 0.545372 4.867057 0.526582 -0.016060 5 C -0.044356 -0.036747 -0.032110 0.526582 4.967201 0.515769 6 C 0.414402 -0.044353 -0.040215 -0.016060 0.515769 4.758994 7 H -0.035277 0.345721 -0.040846 0.004776 0.000163 0.005951 8 H 0.004385 -0.040035 0.361668 -0.040919 0.004551 0.000536 9 H 0.000536 0.004551 -0.040919 0.361668 -0.040037 0.004385 10 H 0.005952 0.000163 0.004776 -0.040847 0.345721 -0.035276 11 O 0.258176 -0.050721 0.003260 0.000084 0.005006 -0.060500 12 H -0.035216 0.005665 -0.000091 -0.000044 0.000443 -0.012489 13 O -0.060510 0.005006 0.000084 0.003260 -0.050726 0.258238 14 H -0.012498 0.000443 -0.000044 -0.000091 0.005670 -0.035217 7 8 9 10 11 12 1 C -0.035277 0.004385 0.000536 0.005952 0.258176 -0.035216 2 C 0.345721 -0.040035 0.004551 0.000163 -0.050721 0.005665 3 C -0.040846 0.361668 -0.040919 0.004776 0.003260 -0.000091 4 C 0.004776 -0.040919 0.361668 -0.040847 0.000084 -0.000044 5 C 0.000163 0.004551 -0.040037 0.345721 0.005006 0.000443 6 C 0.005951 0.000536 0.004385 -0.035276 -0.060500 -0.012489 7 H 0.585135 -0.005826 -0.000164 0.000015 -0.000607 -0.000355 8 H -0.005826 0.581263 -0.005339 -0.000164 -0.000056 0.000005 9 H -0.000164 -0.005339 0.581262 -0.005826 0.000001 0.000000 10 H 0.000015 -0.000164 -0.005826 0.585133 -0.000052 -0.000012 11 O -0.000607 -0.000056 0.000001 -0.000052 8.272367 0.231587 12 H -0.000355 0.000005 0.000000 -0.000012 0.231587 0.395943 13 O -0.000052 0.000001 -0.000056 -0.000608 -0.014230 0.017308 14 H -0.000012 0.000000 0.000005 -0.000355 0.017334 -0.002903 13 14 1 C -0.060510 -0.012498 2 C 0.005006 0.000443 3 C 0.000084 -0.000044 4 C 0.003260 -0.000091 5 C -0.050726 0.005670 6 C 0.258238 -0.035217 7 H -0.000052 -0.000012 8 H 0.000001 0.000000 9 H -0.000056 0.000005 10 H -0.000608 -0.000355 11 O -0.014230 0.017334 12 H 0.017308 -0.002903 13 O 8.272331 0.231583 14 H 0.231583 0.395930 Mulliken atomic charges: 1 1 C 0.285785 2 C -0.167118 3 C -0.138521 4 C -0.138511 5 C -0.167130 6 C 0.285834 7 H 0.141379 8 H 0.139931 9 H 0.139933 10 H 0.141381 11 O -0.661648 12 H 0.400159 13 O -0.661630 14 H 0.400155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.285785 2 C -0.025739 3 C 0.001410 4 C 0.001422 5 C -0.025749 6 C 0.285834 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.261489 12 H 0.000000 13 O -0.261475 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.383841 2 C -0.044877 3 C -0.030089 4 C -0.029986 5 C -0.044945 6 C 0.383951 7 H 0.041154 8 H 0.027932 9 H 0.027933 10 H 0.041155 11 O -0.647605 12 H 0.269585 13 O -0.647679 14 H 0.269630 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.383841 2 C -0.003723 3 C -0.002157 4 C -0.002054 5 C -0.003790 6 C 0.383951 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.378019 12 H 0.000000 13 O -0.378049 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.1210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0974 Y= -0.0005 Z= 0.0007 Tot= 0.0974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5112 YY= -47.1897 ZZ= -47.1311 XY= -0.0011 XZ= 0.0021 YZ= -1.6684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4328 YY= -3.2457 ZZ= -3.1870 XY= -0.0011 XZ= 0.0021 YZ= -1.6684 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.1877 YYY= -0.0018 ZZZ= 0.0005 XYY= -9.3337 XXY= -0.0013 XXZ= 0.0034 XZZ= 11.5136 YZZ= -0.0011 YYZ= 0.0013 XYZ= -5.0525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.6297 YYYY= -407.5807 ZZZZ= -47.4901 XXXY= -0.0031 XXXZ= 0.0116 YYYX= -0.0045 YYYZ= -0.7419 ZZZX= 0.0022 ZZZY= -1.9029 XXYY= -176.9043 XXZZ= -108.2820 YYZZ= -81.1693 XXYZ= -12.0403 YYXZ= 0.0040 ZZXY= -0.0026 N-N= 3.502139989526D+02 E-N=-1.593219460008D+03 KE= 3.791985075564D+02 Exact polarizability: 86.672 0.000 75.871 0.001 0.753 26.913 Approx polarizability: 141.791 0.002 129.008 0.002 2.862 40.512 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001651823 0.001195476 -0.000029052 2 6 0.000204336 0.000069545 0.000061000 3 6 -0.000096158 -0.000166431 0.000036518 4 6 -0.000095251 0.000165831 -0.000031678 5 6 0.000203180 -0.000069042 -0.000074547 6 6 -0.001649440 -0.001195285 0.000032549 7 1 -0.000152264 0.000003025 -0.000006829 8 1 0.000133689 0.000142671 0.000005732 9 1 0.000133646 -0.000142439 -0.000004234 10 1 -0.000152122 -0.000003180 0.000009134 11 8 0.002170539 -0.000776597 -0.000154555 12 1 -0.000608882 0.000122459 0.000075873 13 8 0.002168742 0.000777888 0.000154739 14 1 -0.000608191 -0.000123921 -0.000074651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170539 RMS 0.000691146 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 350.2139989526 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.676838542 A.U. after 9 cycles Convg = 0.5831D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 63.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17927 -19.17926 -10.24587 -10.24536 -10.19108 Alpha occ. eigenvalues -- -10.19067 -10.19024 -10.19012 -1.07018 -1.04131 Alpha occ. eigenvalues -- -0.84812 -0.74687 -0.73428 -0.61786 -0.61220 Alpha occ. eigenvalues -- -0.56643 -0.51702 -0.49545 -0.45376 -0.44482 Alpha occ. eigenvalues -- -0.42745 -0.40095 -0.37706 -0.36864 -0.36613 Alpha occ. eigenvalues -- -0.32362 -0.32265 -0.24278 -0.22158 Alpha virt. eigenvalues -- 0.00204 0.00955 0.05020 0.09638 0.11473 Alpha virt. eigenvalues -- 0.14749 0.16463 0.17227 0.17897 0.21286 Alpha virt. eigenvalues -- 0.25699 0.31829 0.32091 0.33674 0.35693 Alpha virt. eigenvalues -- 0.49923 0.51977 0.51987 0.54313 0.57349 Alpha virt. eigenvalues -- 0.58379 0.59734 0.60403 0.60886 0.61158 Alpha virt. eigenvalues -- 0.62959 0.64527 0.67019 0.67189 0.76768 Alpha virt. eigenvalues -- 0.77149 0.77638 0.82163 0.83682 0.85710 Alpha virt. eigenvalues -- 0.86531 0.89652 0.91700 0.92414 0.93741 Alpha virt. eigenvalues -- 0.97918 1.00491 1.02239 1.04367 1.09123 Alpha virt. eigenvalues -- 1.09395 1.11711 1.17447 1.20923 1.22617 Alpha virt. eigenvalues -- 1.26015 1.32554 1.37545 1.40746 1.41995 Alpha virt. eigenvalues -- 1.45198 1.47978 1.49845 1.53599 1.67752 Alpha virt. eigenvalues -- 1.71079 1.77541 1.80354 1.82698 1.84287 Alpha virt. eigenvalues -- 1.88533 1.90559 1.93688 1.95762 1.98130 Alpha virt. eigenvalues -- 2.00891 2.04058 2.09717 2.14331 2.20241 Alpha virt. eigenvalues -- 2.23247 2.25972 2.26781 2.29876 2.33825 Alpha virt. eigenvalues -- 2.42153 2.48150 2.49304 2.55743 2.56603 Alpha virt. eigenvalues -- 2.64827 2.67791 2.70413 2.71354 2.78388 Alpha virt. eigenvalues -- 2.82060 2.89423 3.01003 3.17819 3.41488 Alpha virt. eigenvalues -- 3.78421 4.06034 4.08477 4.16702 4.19597 Alpha virt. eigenvalues -- 4.35789 4.46406 4.87165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.750120 0.514852 -0.016197 -0.039533 -0.045354 0.407280 2 C 0.514852 4.972996 0.525100 -0.031815 -0.036274 -0.045351 3 C -0.016197 0.525100 4.875219 0.545892 -0.031819 -0.039528 4 C -0.039533 -0.031815 0.545892 4.875197 0.525112 -0.016195 5 C -0.045354 -0.036274 -0.031819 0.525112 4.973011 0.514845 6 C 0.407280 -0.045351 -0.039528 -0.016195 0.514845 4.749989 7 H -0.032089 0.344418 -0.042698 0.004742 0.000164 0.005990 8 H 0.004488 -0.041070 0.358773 -0.044093 0.004718 0.000519 9 H 0.000519 0.004718 -0.044092 0.358773 -0.041071 0.004488 10 H 0.005991 0.000164 0.004742 -0.042699 0.344419 -0.032088 11 O 0.264724 -0.051924 0.003300 0.000100 0.005012 -0.060499 12 H -0.032844 0.005701 -0.000098 -0.000040 0.000421 -0.012284 13 O -0.060509 0.005012 0.000100 0.003300 -0.051929 0.264787 14 H -0.012293 0.000422 -0.000040 -0.000098 0.005706 -0.032845 7 8 9 10 11 12 1 C -0.032089 0.004488 0.000519 0.005991 0.264724 -0.032844 2 C 0.344418 -0.041070 0.004718 0.000164 -0.051924 0.005701 3 C -0.042698 0.358773 -0.044092 0.004742 0.003300 -0.000098 4 C 0.004742 -0.044093 0.358773 -0.042699 0.000100 -0.000040 5 C 0.000164 0.004718 -0.041071 0.344419 0.005012 0.000421 6 C 0.005990 0.000519 0.004488 -0.032088 -0.060499 -0.012284 7 H 0.585617 -0.006016 -0.000170 0.000015 -0.000549 -0.000333 8 H -0.006016 0.609145 -0.005760 -0.000170 -0.000058 0.000004 9 H -0.000170 -0.005760 0.609144 -0.006016 0.000002 0.000000 10 H 0.000015 -0.000170 -0.006016 0.585617 -0.000052 -0.000012 11 O -0.000549 -0.000058 0.000002 -0.000052 8.258732 0.233217 12 H -0.000333 0.000004 0.000000 -0.000012 0.233217 0.383177 13 O -0.000052 0.000002 -0.000058 -0.000550 -0.013954 0.016758 14 H -0.000012 0.000000 0.000004 -0.000333 0.016783 -0.002737 13 14 1 C -0.060509 -0.012293 2 C 0.005012 0.000422 3 C 0.000100 -0.000040 4 C 0.003300 -0.000098 5 C -0.051929 0.005706 6 C 0.264787 -0.032845 7 H -0.000052 -0.000012 8 H 0.000002 0.000000 9 H -0.000058 0.000004 10 H -0.000550 -0.000333 11 O -0.013954 0.016783 12 H 0.016758 -0.002737 13 O 8.258694 0.233213 14 H 0.233213 0.383165 Mulliken atomic charges: 1 1 C 0.290844 2 C -0.166950 3 C -0.138653 4 C -0.138643 5 C -0.166961 6 C 0.290893 7 H 0.140971 8 H 0.119519 9 H 0.119521 10 H 0.140972 11 O -0.654832 12 H 0.409068 13 O -0.654813 14 H 0.409065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.290844 2 C -0.025979 3 C -0.019134 4 C -0.019122 5 C -0.025989 6 C 0.290893 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.245764 12 H 0.000000 13 O -0.245748 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.391179 2 C -0.045305 3 C -0.034061 4 C -0.033955 5 C -0.045376 6 C 0.391290 7 H 0.040637 8 H 0.011386 9 H 0.011386 10 H 0.040637 11 O -0.646849 12 H 0.282954 13 O -0.646917 14 H 0.282994 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.391179 2 C -0.004668 3 C -0.022676 4 C -0.022569 5 C -0.004739 6 C 0.391290 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.363895 12 H 0.000000 13 O -0.363923 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.5851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9330 Y= -0.0005 Z= 0.0007 Tot= 0.9330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1009 YY= -47.2230 ZZ= -47.1323 XY= -0.0011 XZ= 0.0021 YZ= -1.7001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0512 YY= -3.0710 ZZ= -2.9802 XY= -0.0011 XZ= 0.0021 YZ= -1.7001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.4372 YYY= -0.0017 ZZZ= 0.0005 XYY= -7.7816 XXY= -0.0013 XXZ= 0.0035 XZZ= 12.0265 YZZ= -0.0011 YYZ= 0.0013 XYZ= -5.1046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -513.7300 YYYY= -407.8223 ZZZZ= -47.4941 XXXY= -0.0032 XXXZ= 0.0115 YYYX= -0.0045 YYYZ= -0.8077 ZZZX= 0.0023 ZZZY= -1.9549 XXYY= -178.0683 XXZZ= -108.5729 YYZZ= -81.1925 XXYZ= -12.2771 YYXZ= 0.0040 ZZXY= -0.0027 N-N= 3.502139989526D+02 E-N=-1.593131711283D+03 KE= 3.791888604531D+02 Exact polarizability: 87.310 0.000 76.095 0.001 0.776 26.842 Approx polarizability: 143.122 0.002 129.390 0.001 2.874 40.412 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001600235 -0.001264118 -0.000034548 2 6 -0.000133597 -0.000063735 -0.000085565 3 6 0.000046975 0.000262168 0.000022034 4 6 0.000048279 -0.000262676 -0.000017195 5 6 -0.000135376 0.000064431 0.000072094 6 6 0.001603310 0.001264450 0.000037900 7 1 0.000117647 0.000031227 0.000010018 8 1 -0.000142236 -0.000150949 0.000010154 9 1 -0.000142287 0.000151180 -0.000008709 10 1 0.000117766 -0.000031358 -0.000007734 11 8 -0.002110847 0.000754326 0.000218759 12 1 0.000621156 -0.000134722 -0.000117368 13 8 -0.002113022 -0.000753764 -0.000218317 14 1 0.000621996 0.000133540 0.000118478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113022 RMS 0.000683768 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 350.2139989526 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.676436596 A.U. after 9 cycles Convg = 0.5542D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 63.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18344 -19.17943 -10.24551 -10.24417 -10.19010 Alpha occ. eigenvalues -- -10.18819 -10.18705 -10.18647 -1.07225 -1.04329 Alpha occ. eigenvalues -- -0.84622 -0.74515 -0.73259 -0.61729 -0.61074 Alpha occ. eigenvalues -- -0.56739 -0.51624 -0.49389 -0.45150 -0.44485 Alpha occ. eigenvalues -- -0.42665 -0.40135 -0.37633 -0.36797 -0.36474 Alpha occ. eigenvalues -- -0.32389 -0.32206 -0.24109 -0.22080 Alpha virt. eigenvalues -- 0.00390 0.01115 0.04628 0.10004 0.10984 Alpha virt. eigenvalues -- 0.15062 0.16763 0.17444 0.18572 0.21338 Alpha virt. eigenvalues -- 0.25840 0.32128 0.32186 0.33893 0.35861 Alpha virt. eigenvalues -- 0.50022 0.52182 0.52214 0.54467 0.57570 Alpha virt. eigenvalues -- 0.58441 0.59939 0.60626 0.61179 0.61586 Alpha virt. eigenvalues -- 0.63072 0.64507 0.67159 0.67464 0.76532 Alpha virt. eigenvalues -- 0.77263 0.77358 0.82254 0.84016 0.85950 Alpha virt. eigenvalues -- 0.86541 0.89717 0.91991 0.92681 0.93716 Alpha virt. eigenvalues -- 0.97855 1.00244 1.02363 1.04321 1.09089 Alpha virt. eigenvalues -- 1.09530 1.11748 1.17395 1.20724 1.22742 Alpha virt. eigenvalues -- 1.26165 1.32646 1.37706 1.40801 1.42011 Alpha virt. eigenvalues -- 1.45348 1.48247 1.50090 1.53624 1.67648 Alpha virt. eigenvalues -- 1.70974 1.77627 1.80389 1.82707 1.84361 Alpha virt. eigenvalues -- 1.88547 1.90579 1.93963 1.95852 1.98269 Alpha virt. eigenvalues -- 2.00851 2.04129 2.09921 2.14510 2.20272 Alpha virt. eigenvalues -- 2.23494 2.26117 2.26846 2.29980 2.33808 Alpha virt. eigenvalues -- 2.42133 2.48090 2.49186 2.55919 2.56580 Alpha virt. eigenvalues -- 2.64954 2.67931 2.70538 2.71560 2.78483 Alpha virt. eigenvalues -- 2.82311 2.89351 3.01025 3.17886 3.41664 Alpha virt. eigenvalues -- 3.78168 4.06015 4.08737 4.16863 4.19678 Alpha virt. eigenvalues -- 4.35950 4.46617 4.87226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749916 0.515262 -0.016130 -0.039881 -0.044242 0.410835 2 C 0.515262 4.967082 0.525726 -0.032179 -0.036527 -0.045434 3 C -0.016130 0.525726 4.868882 0.545563 -0.031738 -0.039874 4 C -0.039881 -0.032179 0.545563 4.873349 0.526021 -0.016103 5 C -0.044242 -0.036527 -0.031738 0.526021 4.973142 0.515424 6 C 0.410835 -0.045434 -0.039874 -0.016103 0.515424 4.759037 7 H -0.032620 0.346645 -0.040427 0.004636 0.000202 0.005817 8 H 0.004327 -0.039017 0.361034 -0.042629 0.004568 0.000546 9 H 0.000511 0.004699 -0.042310 0.359540 -0.042122 0.004546 10 H 0.006129 0.000122 0.004886 -0.043167 0.343250 -0.034772 11 O 0.262991 -0.051198 0.003272 0.000101 0.004997 -0.060624 12 H -0.033543 0.005699 -0.000103 -0.000039 0.000427 -0.012493 13 O -0.060381 0.005022 0.000083 0.003289 -0.051469 0.259989 14 H -0.012288 0.000438 -0.000045 -0.000086 0.005679 -0.034496 7 8 9 10 11 12 1 C -0.032620 0.004327 0.000511 0.006129 0.262991 -0.033543 2 C 0.346645 -0.039017 0.004699 0.000122 -0.051198 0.005699 3 C -0.040427 0.361034 -0.042310 0.004886 0.003272 -0.000103 4 C 0.004636 -0.042629 0.359540 -0.043167 0.000101 -0.000039 5 C 0.000202 0.004568 -0.042122 0.343250 0.004997 0.000427 6 C 0.005817 0.000546 0.004546 -0.034772 -0.060624 -0.012493 7 H 0.570136 -0.005712 -0.000166 0.000015 -0.000605 -0.000329 8 H -0.005712 0.587052 -0.005545 -0.000169 -0.000057 0.000004 9 H -0.000166 -0.005545 0.603078 -0.006134 0.000002 0.000000 10 H 0.000015 -0.000169 -0.006134 0.601106 -0.000054 -0.000012 11 O -0.000605 -0.000057 0.000002 -0.000054 8.258972 0.232381 12 H -0.000329 0.000004 0.000000 -0.000012 0.232381 0.389477 13 O -0.000051 0.000002 -0.000058 -0.000555 -0.014093 0.016764 14 H -0.000011 0.000000 0.000005 -0.000359 0.017330 -0.002818 13 14 1 C -0.060381 -0.012288 2 C 0.005022 0.000438 3 C 0.000083 -0.000045 4 C 0.003289 -0.000086 5 C -0.051469 0.005679 6 C 0.259989 -0.034496 7 H -0.000051 -0.000011 8 H 0.000002 0.000000 9 H -0.000058 0.000005 10 H -0.000555 -0.000359 11 O -0.014093 0.017330 12 H 0.016764 -0.002818 13 O 8.272104 0.232467 14 H 0.232467 0.389512 Mulliken atomic charges: 1 1 C 0.289115 2 C -0.166339 3 C -0.138819 4 C -0.138414 5 C -0.167614 6 C 0.287604 7 H 0.152469 8 H 0.135597 9 H 0.123956 10 H 0.129713 11 O -0.653415 12 H 0.404586 13 O -0.663113 14 H 0.404673 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.289115 2 C -0.013869 3 C -0.003222 4 C -0.014458 5 C -0.037901 6 C 0.287604 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.248829 12 H 0.000000 13 O -0.258440 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.391779 2 C -0.045140 3 C -0.029237 4 C -0.034857 5 C -0.045019 6 C 0.383381 7 H 0.049759 8 H 0.024357 9 H 0.015038 10 H 0.031910 11 O -0.643960 12 H 0.276382 13 O -0.650715 14 H 0.276322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.391779 2 C 0.004618 3 C -0.004880 4 C -0.019819 5 C -0.013109 6 C 0.383381 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.367578 12 H 0.000000 13 O -0.374393 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.3531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5147 Y= -0.3654 Z= -0.0030 Tot= 0.6312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8039 YY= -47.2087 ZZ= -47.1315 XY= 0.1704 XZ= 0.0073 YZ= -1.6844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2441 YY= -3.1607 ZZ= -3.0835 XY= 0.1704 XZ= 0.0073 YZ= -1.6844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3063 YYY= -2.0321 ZZZ= -0.0057 XYY= -8.5580 XXY= -0.9425 XXZ= -0.0081 XZZ= 11.7700 YZZ= -0.2005 YYZ= -0.0172 XYZ= -5.0789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.6425 YYYY= -407.7351 ZZZZ= -47.4917 XXXY= 1.0901 XXXZ= 0.0590 YYYX= 0.9553 YYYZ= -0.7754 ZZZX= 0.0164 ZZZY= -1.9291 XXYY= -177.4841 XXZZ= -108.4255 YYZZ= -81.1819 XXYZ= -12.1594 YYXZ= 0.0252 ZZXY= 0.1152 N-N= 3.502139989526D+02 E-N=-1.593175552849D+03 KE= 3.791936704945D+02 Exact polarizability: 86.985 -0.112 75.985 -0.010 0.764 26.877 Approx polarizability: 142.441 -0.203 129.200 -0.018 2.868 40.461 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000706764 -0.000477004 0.000065998 2 6 -0.000079804 -0.000156327 -0.000070502 3 6 -0.000052794 0.000053306 0.000008782 4 6 0.000004886 -0.000044100 -0.000046797 5 6 0.000145587 -0.000166892 -0.000059840 6 6 -0.000757485 -0.000426890 0.000134841 7 1 -0.000048636 0.000135010 -0.000001004 8 1 0.000147835 -0.000030880 0.000029810 9 1 -0.000132960 -0.000023909 0.000015133 10 1 0.000015560 0.000137679 -0.000001114 11 8 -0.000728787 0.000940827 -0.000090104 12 1 0.000080442 -0.000462386 0.000062948 13 8 0.000790941 0.000967417 -0.000164433 14 1 -0.000091549 -0.000445851 0.000116282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967417 RMS 0.000349956 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 350.2139989526 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.676435905 A.U. after 9 cycles Convg = 0.5614D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 63.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18344 -19.17942 -10.24551 -10.24418 -10.19010 Alpha occ. eigenvalues -- -10.18818 -10.18705 -10.18647 -1.07225 -1.04329 Alpha occ. eigenvalues -- -0.84622 -0.74515 -0.73259 -0.61729 -0.61074 Alpha occ. eigenvalues -- -0.56739 -0.51624 -0.49389 -0.45150 -0.44485 Alpha occ. eigenvalues -- -0.42665 -0.40135 -0.37633 -0.36797 -0.36474 Alpha occ. eigenvalues -- -0.32388 -0.32208 -0.24109 -0.22080 Alpha virt. eigenvalues -- 0.00390 0.01115 0.04628 0.10004 0.10984 Alpha virt. eigenvalues -- 0.15061 0.16763 0.17444 0.18572 0.21338 Alpha virt. eigenvalues -- 0.25840 0.32128 0.32186 0.33893 0.35861 Alpha virt. eigenvalues -- 0.50022 0.52183 0.52214 0.54467 0.57570 Alpha virt. eigenvalues -- 0.58441 0.59939 0.60626 0.61179 0.61586 Alpha virt. eigenvalues -- 0.63072 0.64507 0.67159 0.67464 0.76535 Alpha virt. eigenvalues -- 0.77263 0.77356 0.82253 0.84017 0.85950 Alpha virt. eigenvalues -- 0.86541 0.89718 0.91991 0.92681 0.93716 Alpha virt. eigenvalues -- 0.97856 1.00244 1.02363 1.04321 1.09089 Alpha virt. eigenvalues -- 1.09530 1.11749 1.17395 1.20724 1.22742 Alpha virt. eigenvalues -- 1.26165 1.32646 1.37706 1.40801 1.42011 Alpha virt. eigenvalues -- 1.45348 1.48247 1.50090 1.53624 1.67648 Alpha virt. eigenvalues -- 1.70974 1.77626 1.80389 1.82707 1.84361 Alpha virt. eigenvalues -- 1.88547 1.90579 1.93963 1.95852 1.98269 Alpha virt. eigenvalues -- 2.00850 2.04129 2.09921 2.14510 2.20272 Alpha virt. eigenvalues -- 2.23494 2.26118 2.26846 2.29980 2.33808 Alpha virt. eigenvalues -- 2.42133 2.48090 2.49186 2.55919 2.56580 Alpha virt. eigenvalues -- 2.64954 2.67931 2.70538 2.71560 2.78483 Alpha virt. eigenvalues -- 2.82311 2.89350 3.01025 3.17886 3.41664 Alpha virt. eigenvalues -- 3.78168 4.06015 4.08737 4.16863 4.19678 Alpha virt. eigenvalues -- 4.35950 4.46617 4.87226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759172 0.515431 -0.016106 -0.039879 -0.045437 0.410834 2 C 0.515431 4.973128 0.526010 -0.031734 -0.036527 -0.044239 3 C -0.016106 0.526010 4.873370 0.545563 -0.032183 -0.039876 4 C -0.039879 -0.031734 0.545563 4.868861 0.525738 -0.016128 5 C -0.045437 -0.036527 -0.032183 0.525738 4.967096 0.515255 6 C 0.410834 -0.044239 -0.039876 -0.016128 0.515255 4.749783 7 H -0.034773 0.343249 -0.043165 0.004886 0.000122 0.006129 8 H 0.004546 -0.042121 0.359539 -0.042310 0.004699 0.000510 9 H 0.000546 0.004568 -0.042629 0.361034 -0.039018 0.004327 10 H 0.005818 0.000202 0.004636 -0.040428 0.346646 -0.032619 11 O 0.259927 -0.051465 0.003289 0.000083 0.005022 -0.060372 12 H -0.034495 0.005675 -0.000086 -0.000044 0.000437 -0.012279 13 O -0.060634 0.004997 0.000101 0.003272 -0.051202 0.263054 14 H -0.012502 0.000428 -0.000039 -0.000103 0.005703 -0.033544 7 8 9 10 11 12 1 C -0.034773 0.004546 0.000546 0.005818 0.259927 -0.034495 2 C 0.343249 -0.042121 0.004568 0.000202 -0.051465 0.005675 3 C -0.043165 0.359539 -0.042629 0.004636 0.003289 -0.000086 4 C 0.004886 -0.042310 0.361034 -0.040428 0.000083 -0.000044 5 C 0.000122 0.004699 -0.039018 0.346646 0.005022 0.000437 6 C 0.006129 0.000510 0.004327 -0.032619 -0.060372 -0.012279 7 H 0.601107 -0.006134 -0.000169 0.000015 -0.000554 -0.000359 8 H -0.006134 0.603080 -0.005545 -0.000166 -0.000058 0.000005 9 H -0.000169 -0.005545 0.587051 -0.005712 0.000002 0.000000 10 H 0.000015 -0.000166 -0.005712 0.570135 -0.000051 -0.000011 11 O -0.000554 -0.000058 0.000002 -0.000051 8.272140 0.232471 12 H -0.000359 0.000005 0.000000 -0.000011 0.232471 0.389525 13 O -0.000054 0.000002 -0.000057 -0.000606 -0.014093 0.017305 14 H -0.000012 0.000000 0.000004 -0.000329 0.016789 -0.002818 13 14 1 C -0.060634 -0.012502 2 C 0.004997 0.000428 3 C 0.000101 -0.000039 4 C 0.003272 -0.000103 5 C -0.051202 0.005703 6 C 0.263054 -0.033544 7 H -0.000054 -0.000012 8 H 0.000002 0.000000 9 H -0.000057 0.000004 10 H -0.000606 -0.000329 11 O -0.014093 0.016789 12 H 0.017305 -0.002818 13 O 8.258933 0.232377 14 H 0.232377 0.389466 Mulliken atomic charges: 1 1 C 0.287554 2 C -0.167603 3 C -0.138424 4 C -0.138809 5 C -0.166350 6 C 0.289164 7 H 0.129712 8 H 0.123954 9 H 0.135599 10 H 0.152471 11 O -0.663130 12 H 0.404675 13 O -0.653395 14 H 0.404582 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.287554 2 C -0.037891 3 C -0.014470 4 C -0.003211 5 C -0.013879 6 C 0.289164 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.258454 12 H 0.000000 13 O -0.248813 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.383271 2 C -0.044949 3 C -0.034961 4 C -0.029133 5 C -0.045211 6 C 0.391889 7 H 0.031910 8 H 0.015037 9 H 0.024358 10 H 0.049760 11 O -0.650640 12 H 0.276277 13 O -0.644028 14 H 0.276422 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.383271 2 C -0.013040 3 C -0.019924 4 C -0.004775 5 C 0.004549 6 C 0.391889 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.374363 12 H 0.000000 13 O -0.367606 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.3531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5147 Y= 0.3645 Z= 0.0044 Tot= 0.6307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8039 YY= -47.2087 ZZ= -47.1315 XY= -0.1726 XZ= -0.0030 YZ= -1.6844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2441 YY= -3.1607 ZZ= -3.0835 XY= -0.1726 XZ= -0.0030 YZ= -1.6844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3063 YYY= 2.0286 ZZZ= 0.0067 XYY= -8.5580 XXY= 0.9398 XXZ= 0.0150 XZZ= 11.7700 YZZ= 0.1983 YYZ= 0.0198 XYZ= -5.0789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.6427 YYYY= -407.7351 ZZZZ= -47.4917 XXXY= -1.0964 XXXZ= -0.0358 YYYX= -0.9643 YYYZ= -0.7754 ZZZX= -0.0119 ZZZY= -1.9291 XXYY= -177.4841 XXZZ= -108.4255 YYZZ= -81.1819 XXYZ= -12.1595 YYXZ= -0.0173 ZZXY= -0.1205 N-N= 3.502139989526D+02 E-N=-1.593175547438D+03 KE= 3.791936709396D+02 Exact polarizability: 86.985 0.113 75.985 0.012 0.764 26.877 Approx polarizability: 142.442 0.207 129.200 0.021 2.868 40.461 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759888 0.000427065 -0.000131402 2 6 0.000146745 0.000167496 0.000046434 3 6 0.000003962 0.000043199 0.000051611 4 6 -0.000051513 -0.000053513 -0.000003920 5 6 -0.000081575 0.000156919 0.000056894 6 6 0.000709822 0.000477357 -0.000062587 7 1 0.000015447 -0.000137825 0.000003335 8 1 -0.000132911 0.000024123 -0.000013652 9 1 0.000147793 0.000031129 -0.000028346 10 1 -0.000048489 -0.000135151 0.000003369 11 8 0.000792628 -0.000966572 0.000164822 12 1 -0.000092232 0.000444575 -0.000115176 13 8 -0.000731081 -0.000939820 0.000090351 14 1 0.000081291 0.000461018 -0.000061733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966572 RMS 0.000350134 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 350.2139989526 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.676348045 A.U. after 9 cycles Convg = 0.2377D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18167 -19.18118 -10.24509 -10.24458 -10.18855 Alpha occ. eigenvalues -- -10.18852 -10.18761 -10.18710 -1.07211 -1.04341 Alpha occ. eigenvalues -- -0.84620 -0.74515 -0.73257 -0.61727 -0.61072 Alpha occ. eigenvalues -- -0.56737 -0.51626 -0.49385 -0.45147 -0.44479 Alpha occ. eigenvalues -- -0.42663 -0.40138 -0.37633 -0.36799 -0.36475 Alpha occ. eigenvalues -- -0.32319 -0.32281 -0.24109 -0.22080 Alpha virt. eigenvalues -- 0.00391 0.01115 0.04629 0.10040 0.10987 Alpha virt. eigenvalues -- 0.15063 0.16787 0.17485 0.18501 0.21314 Alpha virt. eigenvalues -- 0.25843 0.32133 0.32183 0.33886 0.35860 Alpha virt. eigenvalues -- 0.50026 0.52169 0.52223 0.54477 0.57570 Alpha virt. eigenvalues -- 0.58444 0.59930 0.60614 0.61216 0.61568 Alpha virt. eigenvalues -- 0.63073 0.64503 0.67163 0.67461 0.76599 Alpha virt. eigenvalues -- 0.77241 0.77317 0.82275 0.84016 0.85960 Alpha virt. eigenvalues -- 0.86529 0.89715 0.92009 0.92668 0.93699 Alpha virt. eigenvalues -- 0.97861 1.00238 1.02362 1.04320 1.09097 Alpha virt. eigenvalues -- 1.09528 1.11747 1.17403 1.20716 1.22740 Alpha virt. eigenvalues -- 1.26164 1.32647 1.37705 1.40809 1.42004 Alpha virt. eigenvalues -- 1.45349 1.48247 1.50089 1.53625 1.67650 Alpha virt. eigenvalues -- 1.70975 1.77632 1.80386 1.82710 1.84362 Alpha virt. eigenvalues -- 1.88549 1.90577 1.93964 1.95852 1.98268 Alpha virt. eigenvalues -- 2.00850 2.04130 2.09921 2.14511 2.20273 Alpha virt. eigenvalues -- 2.23496 2.26118 2.26847 2.29980 2.33809 Alpha virt. eigenvalues -- 2.42136 2.48090 2.49185 2.55921 2.56580 Alpha virt. eigenvalues -- 2.64955 2.67931 2.70539 2.71560 2.78484 Alpha virt. eigenvalues -- 2.82311 2.89352 3.01025 3.17887 3.41665 Alpha virt. eigenvalues -- 3.78170 4.06017 4.08736 4.16864 4.19677 Alpha virt. eigenvalues -- 4.35951 4.46617 4.87227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.755816 0.515749 -0.016151 -0.039903 -0.044701 0.410862 2 C 0.515749 4.969128 0.526044 -0.031996 -0.036539 -0.044950 3 C -0.016151 0.526044 4.870630 0.545612 -0.031902 -0.039869 4 C -0.039903 -0.031996 0.545612 4.871484 0.525662 -0.016067 5 C -0.044701 -0.036539 -0.031902 0.525662 4.970977 0.514937 6 C 0.410862 -0.044950 -0.039869 -0.016067 0.514937 4.753073 7 H -0.033738 0.345098 -0.041774 0.004770 0.000157 0.005978 8 H 0.004440 -0.040544 0.360404 -0.042525 0.004637 0.000525 9 H 0.000531 0.004630 -0.042434 0.360238 -0.040564 0.004431 10 H 0.005964 0.000169 0.004748 -0.041779 0.345050 -0.033623 11 O 0.260815 -0.051370 0.003270 0.000092 0.005028 -0.060260 12 H -0.034227 0.005728 -0.000092 -0.000042 0.000436 -0.012583 13 O -0.060745 0.004992 0.000092 0.003292 -0.051295 0.262129 14 H -0.012202 0.000429 -0.000042 -0.000097 0.005647 -0.033808 7 8 9 10 11 12 1 C -0.033738 0.004440 0.000531 0.005964 0.260815 -0.034227 2 C 0.345098 -0.040544 0.004630 0.000169 -0.051370 0.005728 3 C -0.041774 0.360404 -0.042434 0.004748 0.003270 -0.000092 4 C 0.004770 -0.042525 0.360238 -0.041779 0.000092 -0.000042 5 C 0.000157 0.004637 -0.040564 0.345050 0.005028 0.000436 6 C 0.005978 0.000525 0.004431 -0.033623 -0.060260 -0.012583 7 H 0.585352 -0.005924 -0.000167 0.000015 -0.000560 -0.000346 8 H -0.005924 0.594825 -0.005545 -0.000167 -0.000057 0.000005 9 H -0.000167 -0.005545 0.595181 -0.005913 0.000002 0.000000 10 H 0.000015 -0.000167 -0.005913 0.585388 -0.000052 -0.000012 11 O -0.000560 -0.000057 0.000002 -0.000052 8.264949 0.231492 12 H -0.000346 0.000005 0.000000 -0.000012 0.231492 0.393509 13 O -0.000052 0.000002 -0.000057 -0.000598 -0.014092 0.017241 14 H -0.000012 0.000000 0.000004 -0.000342 0.016851 -0.002820 13 14 1 C -0.060745 -0.012202 2 C 0.004992 0.000429 3 C 0.000092 -0.000042 4 C 0.003292 -0.000097 5 C -0.051295 0.005647 6 C 0.262129 -0.033808 7 H -0.000052 -0.000012 8 H 0.000002 0.000000 9 H -0.000057 0.000004 10 H -0.000598 -0.000342 11 O -0.014092 0.016851 12 H 0.017241 -0.002820 13 O 8.266173 0.233344 14 H 0.233344 0.385515 Mulliken atomic charges: 1 1 C 0.287490 2 C -0.166568 3 C -0.138536 4 C -0.138741 5 C -0.167529 6 C 0.289225 7 H 0.141203 8 H 0.129925 9 H 0.129665 10 H 0.141153 11 O -0.656106 12 H 0.401711 13 O -0.660425 14 H 0.407532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.287490 2 C -0.025365 3 C -0.008611 4 C -0.009076 5 C -0.026376 6 C 0.289225 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.254395 12 H 0.000000 13 O -0.252893 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.387113 2 C -0.044893 3 C -0.032221 4 C -0.031907 5 C -0.045336 6 C 0.388050 7 H 0.040959 8 H 0.019840 9 H 0.019576 10 H 0.040831 11 O -0.644238 12 H 0.272956 13 O -0.650438 14 H 0.279707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.387113 2 C -0.003934 3 C -0.012380 4 C -0.012330 5 C -0.004505 6 C 0.388050 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.371282 12 H 0.000000 13 O -0.370731 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.3511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5143 Y= -0.0041 Z= -0.1284 Tot= 0.5301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8038 YY= -47.2061 ZZ= -47.1316 XY= 0.0123 XZ= 0.0104 YZ= -1.6843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2433 YY= -3.1590 ZZ= -3.0844 XY= 0.0123 XZ= 0.0104 YZ= -1.6843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3028 YYY= -0.0348 ZZZ= -0.1583 XYY= -8.5608 XXY= 0.0204 XXZ= -0.3474 XZZ= 11.7697 YZZ= 0.0006 YYZ= -0.2131 XYZ= -5.0788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.6373 YYYY= -407.6994 ZZZZ= -47.4919 XXXY= 0.1608 XXXZ= 0.0328 YYYX= 0.0019 YYYZ= -0.7749 ZZZX= 0.0104 ZZZY= -1.9290 XXYY= -177.4798 XXZZ= -108.4256 YYZZ= -81.1805 XXYZ= -12.1591 YYXZ= 0.0129 ZZXY= 0.0270 N-N= 3.502139989526D+02 E-N=-1.593175767712D+03 KE= 3.791936623117D+02 Exact polarizability: 86.983 -0.011 75.980 0.036 0.765 26.877 Approx polarizability: 142.436 0.001 129.192 0.045 2.868 40.461 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104600 0.000059572 -0.000151042 2 6 0.000043756 -0.000009378 0.000236440 3 6 -0.000033682 0.000038669 0.000278009 4 6 -0.000010939 -0.000062383 0.000223734 5 6 0.000025158 -0.000020261 0.000247259 6 6 0.000043543 0.000107522 -0.000083728 7 1 -0.000019566 0.000018533 -0.000231936 8 1 0.000016803 0.000005895 -0.000214054 9 1 0.000003816 0.000003590 -0.000228669 10 1 -0.000013962 -0.000016412 -0.000232204 11 8 -0.000010335 -0.000283437 0.000609845 12 1 0.000014688 0.000204673 -0.000520428 13 8 0.000070381 -0.000268108 0.000541363 14 1 -0.000025060 0.000221525 -0.000474589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609845 RMS 0.000214329 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.2139989526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 132 RedAO= T NBF= 132 NBsUse= 132 1.00D-06 NBFU= 132 The nuclear repulsion energy is now 350.2139989526 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -382.676349105 A.U. after 9 cycles Convg = 0.2375D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 132 NOA= 29 NOB= 29 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 63.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18167 -19.18118 -10.24509 -10.24458 -10.18855 Alpha occ. eigenvalues -- -10.18852 -10.18761 -10.18710 -1.07211 -1.04341 Alpha occ. eigenvalues -- -0.84620 -0.74515 -0.73257 -0.61727 -0.61072 Alpha occ. eigenvalues -- -0.56737 -0.51626 -0.49385 -0.45147 -0.44479 Alpha occ. eigenvalues -- -0.42663 -0.40138 -0.37633 -0.36799 -0.36475 Alpha occ. eigenvalues -- -0.32320 -0.32280 -0.24109 -0.22080 Alpha virt. eigenvalues -- 0.00391 0.01115 0.04629 0.10040 0.10987 Alpha virt. eigenvalues -- 0.15063 0.16787 0.17485 0.18501 0.21315 Alpha virt. eigenvalues -- 0.25843 0.32133 0.32183 0.33886 0.35860 Alpha virt. eigenvalues -- 0.50026 0.52169 0.52223 0.54477 0.57570 Alpha virt. eigenvalues -- 0.58444 0.59930 0.60614 0.61215 0.61567 Alpha virt. eigenvalues -- 0.63073 0.64503 0.67163 0.67461 0.76598 Alpha virt. eigenvalues -- 0.77241 0.77318 0.82275 0.84016 0.85960 Alpha virt. eigenvalues -- 0.86529 0.89715 0.92009 0.92668 0.93699 Alpha virt. eigenvalues -- 0.97861 1.00238 1.02362 1.04320 1.09096 Alpha virt. eigenvalues -- 1.09528 1.11747 1.17403 1.20716 1.22740 Alpha virt. eigenvalues -- 1.26164 1.32647 1.37705 1.40809 1.42004 Alpha virt. eigenvalues -- 1.45349 1.48247 1.50089 1.53625 1.67650 Alpha virt. eigenvalues -- 1.70975 1.77632 1.80386 1.82710 1.84362 Alpha virt. eigenvalues -- 1.88549 1.90577 1.93964 1.95852 1.98268 Alpha virt. eigenvalues -- 2.00850 2.04130 2.09921 2.14511 2.20273 Alpha virt. eigenvalues -- 2.23496 2.26118 2.26847 2.29980 2.33809 Alpha virt. eigenvalues -- 2.42136 2.48090 2.49185 2.55921 2.56580 Alpha virt. eigenvalues -- 2.64955 2.67931 2.70539 2.71560 2.78484 Alpha virt. eigenvalues -- 2.82311 2.89352 3.01025 3.17887 3.41665 Alpha virt. eigenvalues -- 3.78170 4.06017 4.08736 4.16864 4.19677 Alpha virt. eigenvalues -- 4.35951 4.46617 4.87227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.753208 0.514943 -0.016069 -0.039875 -0.044953 0.410861 2 C 0.514943 4.970959 0.525650 -0.031898 -0.036539 -0.044697 3 C -0.016069 0.525650 4.871508 0.545611 -0.032000 -0.039898 4 C -0.039875 -0.031898 0.545611 4.870611 0.526055 -0.016147 5 C -0.044953 -0.036539 -0.032000 0.526055 4.969139 0.515743 6 C 0.410861 -0.044697 -0.039898 -0.016147 0.515743 4.755683 7 H -0.033624 0.345049 -0.041778 0.004748 0.000169 0.005964 8 H 0.004431 -0.040563 0.360237 -0.042434 0.004630 0.000530 9 H 0.000526 0.004637 -0.042525 0.360404 -0.040545 0.004440 10 H 0.005979 0.000157 0.004770 -0.041776 0.345099 -0.033738 11 O 0.262066 -0.051291 0.003293 0.000092 0.004992 -0.060736 12 H -0.033806 0.005643 -0.000097 -0.000041 0.000428 -0.012193 13 O -0.060270 0.005028 0.000092 0.003270 -0.051375 0.260878 14 H -0.012592 0.000437 -0.000042 -0.000092 0.005733 -0.034228 7 8 9 10 11 12 1 C -0.033624 0.004431 0.000526 0.005979 0.262066 -0.033806 2 C 0.345049 -0.040563 0.004637 0.000157 -0.051291 0.005643 3 C -0.041778 0.360237 -0.042525 0.004770 0.003293 -0.000097 4 C 0.004748 -0.042434 0.360404 -0.041776 0.000092 -0.000041 5 C 0.000169 0.004630 -0.040545 0.345099 0.004992 0.000428 6 C 0.005964 0.000530 0.004440 -0.033738 -0.060736 -0.012193 7 H 0.585390 -0.005913 -0.000167 0.000015 -0.000597 -0.000342 8 H -0.005913 0.595183 -0.005545 -0.000167 -0.000057 0.000004 9 H -0.000167 -0.005545 0.594825 -0.005924 0.000002 0.000000 10 H 0.000015 -0.000167 -0.005924 0.585353 -0.000052 -0.000012 11 O -0.000597 -0.000057 0.000002 -0.000052 8.266212 0.233348 12 H -0.000342 0.000004 0.000000 -0.000012 0.233348 0.385525 13 O -0.000052 0.000002 -0.000057 -0.000561 -0.014092 0.016826 14 H -0.000012 0.000000 0.000005 -0.000346 0.017266 -0.002820 13 14 1 C -0.060270 -0.012592 2 C 0.005028 0.000437 3 C 0.000092 -0.000042 4 C 0.003270 -0.000092 5 C -0.051375 0.005733 6 C 0.260878 -0.034228 7 H -0.000052 -0.000012 8 H 0.000002 0.000000 9 H -0.000057 0.000005 10 H -0.000561 -0.000346 11 O -0.014092 0.017266 12 H 0.016826 -0.002820 13 O 8.264913 0.231489 14 H 0.231489 0.393494 Mulliken atomic charges: 1 1 C 0.289176 2 C -0.167515 3 C -0.138751 4 C -0.138527 5 C -0.166576 6 C 0.287539 7 H 0.141151 8 H 0.129662 9 H 0.129927 10 H 0.141204 11 O -0.660445 12 H 0.407537 13 O -0.656090 14 H 0.401710 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.289176 2 C -0.026364 3 C -0.009089 4 C -0.008600 5 C -0.025373 6 C 0.287539 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.252908 12 H 0.000000 13 O -0.254380 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.387940 2 C -0.045265 3 C -0.032011 4 C -0.032116 5 C -0.044962 6 C 0.387223 7 H 0.040829 8 H 0.019575 9 H 0.019840 10 H 0.040960 11 O -0.650370 12 H 0.279667 13 O -0.644313 14 H 0.273002 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.387940 2 C -0.004435 3 C -0.012436 4 C -0.012276 5 C -0.004002 6 C 0.387223 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.370703 12 H 0.000000 13 O -0.371311 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 850.3511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5143 Y= 0.0032 Z= 0.1298 Tot= 0.5305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8038 YY= -47.2061 ZZ= -47.1315 XY= -0.0144 XZ= -0.0061 YZ= -1.6843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2433 YY= -3.1589 ZZ= -3.0844 XY= -0.0144 XZ= -0.0061 YZ= -1.6843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3030 YYY= 0.0313 ZZZ= 0.1593 XYY= -8.5607 XXY= -0.0231 XXZ= 0.3542 XZZ= 11.7697 YZZ= -0.0028 YYZ= 0.2156 XYZ= -5.0788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -509.6375 YYYY= -407.6995 ZZZZ= -47.4919 XXXY= -0.1672 XXXZ= -0.0096 YYYX= -0.0109 YYYZ= -0.7749 ZZZX= -0.0059 ZZZY= -1.9290 XXYY= -177.4799 XXZZ= -108.4255 YYZZ= -81.1805 XXYZ= -12.1592 YYXZ= -0.0049 ZZXY= -0.0323 N-N= 3.502139989526D+02 E-N=-1.593175772142D+03 KE= 3.791936613038D+02 Exact polarizability: 86.983 0.012 75.980 -0.034 0.765 26.877 Approx polarizability: 142.436 0.004 129.192 -0.042 2.868 40.461 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040751 -0.000107224 0.000086966 2 6 0.000026619 0.000020857 -0.000260687 3 6 -0.000011981 0.000061835 -0.000218947 4 6 -0.000032518 -0.000039230 -0.000273122 5 6 0.000042288 0.000009979 -0.000250026 6 6 -0.000101930 -0.000059342 0.000154653 7 1 -0.000014094 0.000016283 0.000234484 8 1 0.000003829 -0.000003366 0.000230149 9 1 0.000016724 -0.000005654 0.000215517 10 1 -0.000019437 -0.000018690 0.000234243 11 8 0.000072456 0.000269083 -0.000540751 12 1 -0.000025874 -0.000222921 0.000475541 13 8 -0.000012236 0.000284305 -0.000609829 14 1 0.000015402 -0.000205914 0.000521806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609829 RMS 0.000215269 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= 2.2199174299D-05 Isotropic polarizability= 63.28 Bohr**3. 1 2 3 1 0.869847D+02 2 0.447208D-03 0.759810D+02 3 0.120984D-02 0.764613D+00 0.268767D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.0108740654D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 2.1103142112D-03 Max difference in off-diagonal hyperpolarizabilities= 2.2450373969D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.168885D+03 K= 2 block: 1 2 1 -0.258716D-01 2 -0.593572D+02 0.172903D-03 K= 3 block: 1 2 3 1 0.992406D-02 2 -0.589553D+01 -0.230478D-02 3 0.186375D+02 -0.200518D-02 0.118193D-01 Full mass-weighted force constant matrix: Low frequencies --- -203.8279 -0.0010 0.0013 0.0014 5.7998 10.3394 Low frequencies --- 13.3264 198.4973 289.2433 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2094180 34.7292513 97.8774553 Diagonal vibrational hyperpolarizability: 67.8867704 -0.0134128 0.0649693 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 -- -203.8262 198.4971 289.2432 Red. masses -- 1.1179 5.1413 4.4103 Frc consts -- 0.0274 0.1194 0.2174 IR Inten -- 193.1120 0.2393 2.4723 Raman Activ -- 1.8734 3.2172 2.7380 Depolar (P) -- 0.7500 0.7487 0.7500 Depolar (U) -- 0.8571 0.8563 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.24 2 6 0.00 0.00 0.01 0.00 0.00 0.22 0.01 0.00 0.19 3 6 -0.01 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.17 4 6 0.01 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.17 5 6 0.00 0.00 0.01 0.00 0.00 -0.22 -0.01 0.00 0.19 6 6 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.24 7 1 0.01 0.00 0.00 0.00 0.00 0.36 0.01 0.00 0.15 8 1 -0.01 0.00 0.00 0.00 -0.01 0.34 0.01 0.00 -0.45 9 1 0.01 0.00 0.00 0.00 0.01 -0.34 -0.01 0.00 -0.45 10 1 -0.01 0.00 0.00 0.00 0.00 -0.36 -0.01 0.00 0.15 11 8 0.03 0.02 -0.05 0.00 -0.02 -0.28 -0.01 0.00 -0.15 12 1 -0.18 -0.44 0.52 0.08 -0.17 -0.24 0.19 -0.09 -0.29 13 8 -0.03 0.02 -0.05 0.00 0.02 0.28 0.01 0.00 -0.15 14 1 0.18 -0.44 0.52 0.08 0.17 0.24 -0.19 -0.08 -0.29 4 5 6 A A A Frequencies -- 295.3849 445.4659 457.3160 Red. masses -- 6.3784 5.4746 3.2087 Frc consts -- 0.3279 0.6401 0.3954 IR Inten -- 14.5746 3.2662 3.5224 Raman Activ -- 0.5923 0.0451 0.3186 Depolar (P) -- 0.3072 0.7500 0.7500 Depolar (U) -- 0.4701 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.02 0.06 -0.22 -0.08 0.03 -0.05 0.21 2 6 -0.03 -0.06 0.01 -0.08 -0.04 0.09 0.00 0.00 -0.19 3 6 -0.02 0.00 0.02 -0.01 0.18 -0.04 0.01 0.05 0.08 4 6 -0.02 0.00 -0.02 0.01 0.18 -0.04 -0.01 0.05 0.08 5 6 -0.03 0.06 -0.01 0.08 -0.04 0.09 0.00 0.00 -0.19 6 6 -0.09 -0.01 0.02 -0.06 -0.22 -0.08 -0.03 -0.05 0.21 7 1 -0.06 -0.06 0.02 -0.38 -0.06 0.21 -0.08 0.00 -0.60 8 1 -0.04 0.02 0.04 -0.05 0.24 -0.06 0.01 0.05 0.06 9 1 -0.04 -0.02 -0.04 0.05 0.24 -0.06 -0.01 0.05 0.06 10 1 -0.06 0.06 -0.02 0.38 -0.06 0.21 0.08 0.00 -0.60 11 8 0.12 0.39 -0.03 0.26 0.04 0.01 0.07 0.00 -0.03 12 1 -0.14 0.52 0.14 0.05 0.25 0.06 0.15 -0.04 -0.09 13 8 0.12 -0.39 0.03 -0.26 0.04 0.01 -0.07 0.00 -0.03 14 1 -0.14 -0.52 -0.14 -0.05 0.25 0.06 -0.15 -0.04 -0.09 7 8 9 A A A Frequencies -- 558.5430 563.1659 576.3015 Red. masses -- 5.5784 3.2373 1.2890 Frc consts -- 1.0253 0.6049 0.2522 IR Inten -- 0.0110 8.4032 26.0246 Raman Activ -- 5.5397 0.5569 2.6870 Depolar (P) -- 0.7500 0.6633 0.7426 Depolar (U) -- 0.8571 0.7976 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.05 -0.04 -0.02 0.00 0.17 -0.02 0.00 -0.03 2 6 0.21 0.15 0.02 0.01 -0.03 0.13 0.01 -0.04 -0.03 3 6 0.18 0.10 -0.01 0.03 0.01 -0.22 0.05 0.00 0.05 4 6 -0.18 0.10 -0.01 0.03 -0.01 0.22 0.05 0.00 -0.05 5 6 -0.21 0.15 0.02 0.01 0.03 -0.13 0.01 0.04 0.03 6 6 -0.17 0.05 -0.04 -0.02 0.00 -0.17 -0.02 0.00 0.03 7 1 0.15 0.15 0.12 0.01 -0.03 0.08 0.02 -0.04 -0.03 8 1 0.30 -0.10 0.04 0.02 0.03 -0.48 0.03 0.03 0.10 9 1 -0.30 -0.10 0.04 0.02 -0.03 0.48 0.03 -0.03 -0.10 10 1 -0.15 0.15 0.12 0.01 0.03 -0.08 0.02 0.04 0.03 11 8 0.08 -0.21 0.02 -0.03 0.02 -0.05 -0.04 -0.01 0.03 12 1 0.24 -0.30 -0.06 0.19 0.11 -0.34 0.19 0.40 -0.53 13 8 -0.08 -0.21 0.02 -0.03 -0.02 0.05 -0.04 0.01 -0.03 14 1 -0.24 -0.30 -0.06 0.19 -0.11 0.34 0.19 -0.40 0.53 10 11 12 A A A Frequencies -- 591.1345 711.1240 765.9289 Red. masses -- 3.7400 4.9011 1.2248 Frc consts -- 0.7700 1.4603 0.4234 IR Inten -- 0.0688 2.8850 57.8946 Raman Activ -- 8.6361 0.5856 1.3415 Depolar (P) -- 0.5627 0.3775 0.7500 Depolar (U) -- 0.7202 0.5481 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.00 0.00 0.00 0.35 0.00 0.00 -0.05 2 6 0.07 -0.19 -0.01 0.00 0.01 -0.14 0.00 0.00 0.05 3 6 0.22 -0.01 0.01 -0.01 -0.01 0.19 0.01 0.00 0.07 4 6 0.22 0.01 -0.01 -0.01 0.01 -0.19 -0.01 0.00 0.07 5 6 0.07 0.19 0.01 0.00 -0.01 0.14 0.00 0.00 0.05 6 6 -0.10 0.01 0.00 0.00 0.00 -0.35 0.00 0.00 -0.05 7 1 0.10 -0.19 0.01 -0.01 0.01 -0.52 0.01 0.01 -0.35 8 1 0.12 0.15 0.02 -0.01 -0.01 0.06 0.01 0.01 -0.60 9 1 0.12 -0.15 -0.02 -0.01 0.01 -0.06 -0.01 0.01 -0.60 10 1 0.10 0.19 -0.01 -0.01 -0.01 0.52 -0.01 0.01 -0.35 11 8 -0.14 0.03 -0.01 0.00 0.02 -0.03 0.00 -0.01 0.01 12 1 -0.28 -0.29 0.37 0.14 -0.16 -0.03 -0.04 0.02 0.02 13 8 -0.14 -0.03 0.01 0.00 -0.02 0.03 0.00 -0.01 0.01 14 1 -0.28 0.29 -0.37 0.14 0.16 0.03 0.04 0.02 0.02 13 14 15 A A A Frequencies -- 784.9514 865.0620 866.5319 Red. masses -- 5.8536 1.3628 5.5780 Frc consts -- 2.1250 0.6009 2.4678 IR Inten -- 30.8293 0.9779 15.5802 Raman Activ -- 22.1423 6.3547 0.1483 Depolar (P) -- 0.1041 0.6690 0.7498 Depolar (U) -- 0.1885 0.8017 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.00 0.00 0.00 0.05 -0.03 -0.11 0.01 2 6 0.14 0.31 0.00 0.00 0.00 -0.10 0.08 -0.17 0.00 3 6 0.06 0.03 0.00 -0.01 0.00 -0.05 0.29 0.15 0.00 4 6 0.06 -0.03 0.00 0.00 0.00 0.05 -0.29 0.15 0.00 5 6 0.14 -0.31 0.00 0.00 0.00 0.10 -0.08 -0.17 0.01 6 6 0.05 -0.14 0.00 0.00 0.00 -0.05 0.03 -0.11 0.01 7 1 0.34 0.32 0.05 -0.01 -0.01 0.61 -0.21 -0.18 0.00 8 1 0.19 -0.18 0.03 -0.01 -0.01 0.33 0.39 -0.03 0.04 9 1 0.19 0.18 -0.03 -0.01 0.01 -0.33 -0.39 -0.03 0.03 10 1 0.34 -0.32 -0.05 -0.01 0.01 -0.61 0.20 -0.18 -0.02 11 8 -0.21 0.12 0.00 0.00 0.00 -0.01 -0.16 0.10 -0.02 12 1 -0.10 -0.03 0.00 0.04 -0.03 -0.02 -0.25 0.04 0.11 13 8 -0.21 -0.12 0.00 0.00 0.00 0.01 0.16 0.10 -0.02 14 1 -0.10 0.03 0.00 0.04 0.03 0.02 0.25 0.04 0.11 16 17 18 A A A Frequencies -- 933.7434 967.1966 1054.0130 Red. masses -- 1.3407 1.2217 2.0156 Frc consts -- 0.6887 0.6733 1.3193 IR Inten -- 3.9119 0.0195 12.6820 Raman Activ -- 1.3891 0.0795 16.1585 Depolar (P) -- 0.7500 0.5055 0.1065 Depolar (U) -- 0.8571 0.6715 0.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.01 0.02 0.02 -0.01 2 6 0.00 -0.01 -0.10 0.00 0.00 0.04 0.08 -0.09 0.00 3 6 0.00 0.00 0.06 0.00 0.00 -0.09 -0.12 -0.12 -0.01 4 6 0.00 0.00 0.06 0.00 0.00 0.09 -0.12 0.12 0.01 5 6 0.00 -0.01 -0.10 0.00 0.00 -0.04 0.08 0.09 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.02 -0.02 0.01 7 1 -0.01 -0.01 0.59 -0.01 0.00 -0.34 0.60 -0.09 -0.01 8 1 0.00 0.02 -0.37 0.00 -0.02 0.61 -0.05 -0.27 0.00 9 1 0.00 0.02 -0.37 0.00 0.02 -0.61 -0.05 0.27 0.00 10 1 0.01 -0.01 0.59 -0.01 0.00 0.34 0.60 0.09 0.01 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.03 -0.03 -0.01 0.01 0.00 0.00 0.04 -0.05 -0.01 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 14 1 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.04 0.05 0.01 19 20 21 A A A Frequencies -- 1118.7229 1184.7430 1203.7022 Red. masses -- 1.8298 1.1114 1.2538 Frc consts -- 1.3493 0.9191 1.0703 IR Inten -- 1.4816 5.3703 19.8952 Raman Activ -- 4.1484 4.9637 0.6480 Depolar (P) -- 0.7500 0.5173 0.7500 Depolar (U) -- 0.8571 0.6819 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.01 -0.02 0.01 0.00 0.00 -0.07 0.02 2 6 -0.03 0.15 0.00 0.01 0.01 0.00 0.05 0.03 0.00 3 6 0.02 -0.06 0.00 -0.01 0.06 0.00 -0.02 0.02 0.00 4 6 -0.02 -0.06 0.00 -0.01 -0.06 0.00 0.02 0.02 0.00 5 6 0.03 0.15 0.00 0.01 -0.01 0.00 -0.05 0.03 0.00 6 6 -0.01 -0.09 0.01 -0.02 -0.01 0.00 0.00 -0.07 0.02 7 1 -0.32 0.15 0.03 0.34 0.02 -0.01 0.52 0.04 0.02 8 1 0.24 -0.45 -0.02 -0.29 0.54 0.02 -0.08 0.12 0.01 9 1 -0.24 -0.45 -0.02 -0.29 -0.54 -0.02 0.08 0.12 0.01 10 1 0.32 0.15 0.03 0.34 -0.02 0.01 -0.52 0.04 0.02 11 8 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.02 12 1 -0.21 0.17 0.07 -0.03 0.04 0.01 -0.33 0.27 0.10 13 8 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.21 0.17 0.07 -0.03 -0.04 -0.01 0.33 0.27 0.10 22 23 24 A A A Frequencies -- 1223.5000 1249.0830 1316.1575 Red. masses -- 1.5706 3.7570 4.2464 Frc consts -- 1.3852 3.4537 4.3340 IR Inten -- 216.2551 94.0454 42.7757 Raman Activ -- 16.2619 0.1909 3.9039 Depolar (P) -- 0.3262 0.7500 0.0798 Depolar (U) -- 0.4919 0.8571 0.1478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.03 -0.21 0.16 0.02 0.14 -0.21 0.01 2 6 0.03 0.04 0.00 -0.08 -0.05 0.00 0.20 -0.05 0.00 3 6 0.02 0.01 0.00 0.09 0.02 0.00 -0.14 0.10 0.00 4 6 0.02 -0.01 0.00 -0.09 0.02 0.00 -0.14 -0.10 0.00 5 6 0.03 -0.04 0.00 0.08 -0.05 0.00 0.20 0.05 0.00 6 6 -0.10 0.04 -0.03 0.21 0.16 0.03 0.14 0.21 -0.01 7 1 0.20 0.05 0.00 0.03 -0.04 0.01 -0.43 -0.07 -0.01 8 1 0.15 -0.20 0.00 0.25 -0.24 0.00 -0.13 0.06 0.01 9 1 0.15 0.20 0.00 -0.25 -0.24 0.00 -0.13 -0.06 -0.01 10 1 0.20 -0.05 0.00 -0.03 -0.04 0.01 -0.43 0.07 0.01 11 8 0.05 -0.07 -0.03 0.12 -0.11 -0.02 -0.10 0.03 -0.01 12 1 -0.43 0.42 0.11 -0.33 0.39 0.08 -0.30 0.23 0.05 13 8 0.05 0.07 0.03 -0.12 -0.11 -0.02 -0.10 -0.03 0.01 14 1 -0.43 -0.42 -0.11 0.33 0.39 0.08 -0.30 -0.23 -0.05 25 26 27 A A A Frequencies -- 1346.1764 1405.0945 1520.3857 Red. masses -- 1.3190 2.4075 2.4826 Frc consts -- 1.4083 2.8004 3.3812 IR Inten -- 20.9926 14.1819 1.1919 Raman Activ -- 1.5496 1.4885 2.1311 Depolar (P) -- 0.7500 0.5507 0.7500 Depolar (U) -- 0.8571 0.7103 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.02 0.15 0.09 0.03 0.13 0.06 0.01 2 6 0.06 -0.01 0.00 -0.07 -0.01 0.00 0.02 -0.10 0.00 3 6 0.00 -0.04 0.00 0.03 -0.15 -0.01 -0.15 0.11 0.00 4 6 0.00 -0.04 0.00 0.03 0.15 0.01 0.15 0.11 0.00 5 6 -0.06 -0.01 0.00 -0.07 0.01 0.00 -0.02 -0.10 0.00 6 6 -0.06 0.05 0.02 0.15 -0.09 -0.03 -0.13 0.06 0.01 7 1 -0.43 -0.02 0.01 -0.15 -0.02 0.02 0.00 -0.13 0.01 8 1 -0.20 0.31 0.01 -0.19 0.22 0.00 0.22 -0.56 -0.02 9 1 0.20 0.31 0.01 -0.19 -0.22 0.00 -0.22 -0.56 -0.02 10 1 0.43 -0.02 0.01 -0.15 0.02 -0.02 0.00 -0.13 0.01 11 8 -0.01 -0.03 -0.02 -0.03 -0.02 -0.03 -0.02 -0.02 -0.01 12 1 -0.31 0.24 0.09 -0.42 0.38 0.09 -0.19 0.13 0.06 13 8 0.01 -0.03 -0.02 -0.03 0.02 0.03 0.02 -0.02 -0.01 14 1 0.31 0.24 0.09 -0.42 -0.38 -0.09 0.19 0.13 0.06 28 29 30 A A A Frequencies -- 1544.5919 1655.7243 1671.3297 Red. masses -- 3.2111 6.1103 6.3991 Frc consts -- 4.5136 9.8694 10.5316 IR Inten -- 148.3068 19.3728 4.4420 Raman Activ -- 0.8188 9.9529 16.4123 Depolar (P) -- 0.5332 0.7154 0.7500 Depolar (U) -- 0.6955 0.8341 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.16 0.00 0.09 0.30 0.02 0.28 0.07 0.02 2 6 0.20 0.01 0.00 -0.01 -0.16 0.00 -0.35 -0.01 -0.01 3 6 -0.05 -0.08 0.00 -0.08 0.31 0.01 0.18 -0.07 0.00 4 6 -0.05 0.08 0.00 -0.08 -0.31 -0.01 -0.18 -0.07 0.00 5 6 0.20 -0.01 0.00 -0.01 0.16 0.00 0.35 -0.01 -0.01 6 6 -0.15 -0.16 0.00 0.09 -0.30 -0.02 -0.28 0.07 0.02 7 1 -0.56 0.00 -0.01 0.02 -0.18 0.00 0.41 -0.01 0.02 8 1 -0.22 0.18 0.01 0.28 -0.29 0.00 0.04 0.19 0.01 9 1 -0.22 -0.18 -0.01 0.28 0.29 0.00 -0.04 0.19 0.01 10 1 -0.56 0.00 0.01 0.02 0.18 0.00 -0.41 -0.01 0.02 11 8 0.04 -0.04 0.00 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 12 1 0.03 -0.02 0.00 -0.20 0.18 0.05 -0.18 0.11 0.08 13 8 0.04 0.04 0.00 0.00 0.03 0.01 0.02 -0.01 -0.01 14 1 0.03 0.02 0.00 -0.20 -0.18 -0.05 0.18 0.11 0.08 31 32 33 A A A Frequencies -- 3191.3841 3204.3041 3214.9790 Red. masses -- 1.0856 1.0901 1.0931 Frc consts -- 6.5144 6.5947 6.6571 IR Inten -- 1.3682 15.5203 16.3646 Raman Activ -- 57.2001 98.1048 10.0029 Depolar (P) -- 0.7500 0.7071 0.7500 Depolar (U) -- 0.8571 0.8284 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 3 6 -0.05 -0.03 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.00 4 6 0.05 -0.03 0.00 -0.04 0.03 0.00 0.02 -0.01 0.00 5 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.24 0.00 0.01 -0.45 0.00 -0.01 0.66 0.00 8 1 0.57 0.33 0.01 0.47 0.28 0.01 0.21 0.12 0.00 9 1 -0.57 0.33 0.01 0.47 -0.28 -0.01 -0.21 0.12 0.00 10 1 0.00 -0.24 0.00 0.01 0.45 0.00 0.01 0.66 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3220.1796 3700.0588 3701.9911 Red. masses -- 1.0967 1.0659 1.0658 Frc consts -- 6.7005 8.5974 8.6060 IR Inten -- 6.3694 26.0686 57.0125 Raman Activ -- 266.5340 53.4790 150.7801 Depolar (P) -- 0.1299 0.7500 0.1387 Depolar (U) -- 0.2299 0.8571 0.2436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.03 0.02 0.03 12 1 0.00 0.00 0.00 0.45 0.33 0.43 -0.45 -0.33 -0.43 13 8 0.00 0.00 0.00 0.03 -0.02 -0.03 0.03 -0.02 -0.03 14 1 0.00 0.00 0.00 -0.45 0.33 0.43 -0.45 0.33 0.43 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 110.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 534.98743 809.924991339.70435 X 1.00000 -0.00001 0.00000 Y 0.00001 0.99998 -0.00551 Z 0.00000 0.00551 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16190 0.10694 0.06465 Rotational constants (GHZ): 3.37343 2.22828 1.34712 1 imaginary frequencies ignored. Zero-point vibrational energy 284685.6 (Joules/Mol) 68.04148 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 285.59 416.16 424.99 640.93 657.97 (Kelvin) 803.62 810.27 829.17 850.51 1023.15 1102.00 1129.37 1244.63 1246.74 1343.45 1391.58 1516.49 1609.59 1704.58 1731.86 1760.34 1797.15 1893.65 1936.85 2021.62 2187.49 2222.32 2382.22 2404.67 4591.68 4610.27 4625.63 4633.11 5323.55 5326.33 Zero-point correction= 0.108431 (Hartree/Particle) Thermal correction to Energy= 0.114565 Thermal correction to Enthalpy= 0.115509 Thermal correction to Gibbs Free Energy= 0.078356 Sum of electronic and zero-point Energies= -382.567870 Sum of electronic and thermal Energies= -382.561736 Sum of electronic and thermal Enthalpies= -382.560792 Sum of electronic and thermal Free Energies= -382.597945 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.891 24.377 78.195 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.003 Rotational 0.889 2.981 27.853 Vibrational 70.113 18.416 10.339 Vibration 1 0.637 1.842 2.147 Vibration 2 0.686 1.694 1.478 Vibration 3 0.690 1.682 1.443 Vibration 4 0.805 1.371 0.810 Vibration 5 0.815 1.345 0.774 Vibration 6 0.914 1.121 0.527 Vibration 7 0.919 1.111 0.518 Vibration 8 0.933 1.083 0.492 Vibration 9 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.909706D-36 -36.041099 -82.987697 Total V=0 0.681708D+14 13.833598 31.853037 Vib (Bot) 0.735181D-49 -49.133606 -113.134309 Vib (Bot) 1 0.100510D+01 0.002209 0.005087 Vib (Bot) 2 0.661423D+00 -0.179521 -0.413362 Vib (Bot) 3 0.645489D+00 -0.190111 -0.437746 Vib (Bot) 4 0.386375D+00 -0.412991 -0.950948 Vib (Bot) 5 0.372751D+00 -0.428581 -0.986844 Vib (Bot) 6 0.278659D+00 -0.554927 -1.277767 Vib (Bot) 7 0.275128D+00 -0.560465 -1.290518 Vib (Bot) 8 0.265393D+00 -0.576111 -1.326545 Vib (Bot) 9 0.254899D+00 -0.593632 -1.366888 Vib (V=0) 0.550923D+01 0.741091 1.706425 Vib (V=0) 1 0.162260D+01 0.210211 0.484029 Vib (V=0) 2 0.132914D+01 0.123572 0.284535 Vib (V=0) 3 0.131649D+01 0.119418 0.274969 Vib (V=0) 4 0.113189D+01 0.053804 0.123889 Vib (V=0) 5 0.112365D+01 0.050632 0.116585 Vib (V=0) 6 0.107241D+01 0.030360 0.069906 Vib (V=0) 7 0.107070D+01 0.029667 0.068310 Vib (V=0) 8 0.106607D+01 0.027785 0.063977 Vib (V=0) 9 0.106123D+01 0.025807 0.059424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.453693D+08 7.656762 17.630346 Rotational 0.272738D+06 5.435745 12.516266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039676 -0.000003075 0.000033387 2 6 -0.000033946 -0.000011935 0.000011330 3 6 -0.000005445 0.000054117 -0.000031240 4 6 0.000043919 -0.000032393 0.000026416 5 6 -0.000026254 -0.000022177 0.000002162 6 6 0.000014301 0.000034865 -0.000036821 7 1 0.000005473 0.000024073 -0.000001753 8 1 -0.000010126 -0.000004310 -0.000008174 9 1 -0.000008772 -0.000006530 0.000006697 10 1 0.000023661 -0.000007258 -0.000000539 11 8 -0.000024646 -0.000022363 -0.000037969 12 1 0.000011159 -0.000004789 0.000027096 13 8 -0.000030308 -0.000008746 0.000037628 14 1 0.000001307 0.000010521 -0.000028221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054117 RMS 0.000023915 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000040( 1) -0.000003( 15) 0.000033( 29) 2 C -0.000034( 2) -0.000012( 16) 0.000011( 30) 3 C -0.000005( 3) 0.000054( 17) -0.000031( 31) 4 C 0.000044( 4) -0.000032( 18) 0.000026( 32) 5 C -0.000026( 5) -0.000022( 19) 0.000002( 33) 6 C 0.000014( 6) 0.000035( 20) -0.000037( 34) 7 H 0.000005( 7) 0.000024( 21) -0.000002( 35) 8 H -0.000010( 8) -0.000004( 22) -0.000008( 36) 9 H -0.000009( 9) -0.000007( 23) 0.000007( 37) 10 H 0.000024( 10) -0.000007( 24) -0.000001( 38) 11 O -0.000025( 11) -0.000022( 25) -0.000038( 39) 12 H 0.000011( 12) -0.000005( 26) 0.000027( 40) 13 O -0.000030( 13) -0.000009( 27) 0.000038( 41) 14 H 0.000001( 14) 0.000011( 28) -0.000028( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000054117 RMS 0.000023915 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 --- -0.00247 0.00758 0.01252 0.01266 0.02050 Eigenvalues --- 0.02265 0.03207 0.03846 0.04879 0.05213 Eigenvalues --- 0.05546 0.06127 0.07993 0.09401 0.09525 Eigenvalues --- 0.12327 0.12953 0.18418 0.18642 0.20526 Eigenvalues --- 0.21908 0.25419 0.27005 0.44741 0.47693 Eigenvalues --- 0.64689 0.67913 0.82612 0.87895 0.93263 Eigenvalues --- 0.96649 1.05581 1.10256 1.14561 1.26850 Eigenvalues --- 1.30529 Eigenvalue 1 out of range, new value = 0.002473 Eigenvector: 1 X1 0.03348 Y1 -0.04384 Z1 -0.03849 X2 0.03669 Y2 -0.00541 Z2 0.00462 X3 0.00033 Y3 0.01293 Z3 0.03380 X4 -0.01142 Y4 0.00605 Z4 0.03376 X5 -0.01323 Y5 -0.03464 Z5 0.00459 X6 0.02184 Y6 -0.05066 Z6 -0.03850 X7 0.06265 Y7 0.00882 Z7 -0.01144 X8 0.00058 Y8 0.03028 Z8 0.04521 X9 -0.02668 Y9 0.01432 Z9 0.04516 X10 -0.03836 Y10 -0.05032 Z10 -0.01147 X11 0.11268 Y11 -0.05260 Z11 -0.17400 X12 -0.36670 Y12 0.30881 Z12 0.45867 X13 -0.00934 Y13 -0.12389 Z13 -0.17400 X14 -0.08962 Y14 0.47037 Z14 0.45871 Angle between quadratic step and forces= 70.67 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000029 0.000036 -0.000003 0.000006 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.16144 0.00004 0.00000 -0.00003 -0.00003 -0.16147 Y1 -1.63043 0.00000 0.00000 -0.00003 0.00000 -1.63043 Z1 0.03430 0.00003 0.00000 0.00025 0.00029 0.03459 X2 2.46718 -0.00003 0.00000 -0.00008 -0.00009 2.46709 Y2 -1.62139 -0.00001 0.00000 0.00010 0.00012 -1.62127 Z2 0.12023 0.00001 0.00000 0.00004 0.00006 0.12029 X3 3.76473 -0.00001 0.00000 0.00003 0.00003 3.76476 Y3 0.67732 0.00005 0.00000 0.00008 0.00009 0.67741 Z3 0.07538 -0.00003 0.00000 -0.00033 -0.00031 0.07507 X4 2.43391 0.00004 0.00000 0.00010 0.00012 2.43403 Y4 2.95092 -0.00003 0.00000 -0.00003 -0.00002 2.95091 Z4 -0.07567 0.00003 0.00000 0.00024 0.00026 -0.07542 X5 -0.20572 -0.00003 0.00000 0.00006 0.00008 -0.20564 Y5 2.94510 -0.00002 0.00000 -0.00009 -0.00006 2.94505 Z5 -0.12053 0.00000 0.00000 0.00012 0.00015 -0.12037 X6 -1.50068 0.00001 0.00000 -0.00006 -0.00006 -1.50074 Y6 0.65758 0.00003 0.00000 0.00004 0.00008 0.65766 Z6 -0.03426 -0.00004 0.00000 -0.00015 -0.00011 -0.03437 X7 3.45775 0.00001 0.00000 0.00018 0.00016 3.45791 Y7 -3.41665 0.00002 0.00000 0.00030 0.00031 -3.41633 Z7 0.19254 0.00000 0.00000 -0.00006 -0.00005 0.19249 X8 5.81652 -0.00001 0.00000 0.00001 0.00002 5.81654 Y8 0.68439 0.00000 0.00000 -0.00013 -0.00013 0.68425 Z8 0.13257 -0.00001 0.00000 -0.00075 -0.00075 0.13182 X9 3.44470 -0.00001 0.00000 -0.00008 -0.00005 3.44465 Y9 4.73648 -0.00001 0.00000 0.00005 0.00006 4.73654 Z9 -0.13286 0.00001 0.00000 0.00050 0.00052 -0.13234 X10 -1.28602 0.00002 0.00000 0.00039 0.00041 -1.28561 Y10 4.68784 -0.00001 0.00000 0.00006 0.00009 4.68793 Z10 -0.19273 0.00000 0.00000 0.00016 0.00020 -0.19253 X11 -1.47194 -0.00002 0.00000 0.00011 0.00009 -1.47185 Y11 -3.88775 -0.00002 0.00000 -0.00019 -0.00015 -3.88790 Z11 0.09291 -0.00004 0.00000 0.00018 0.00023 0.09314 X12 -2.89059 0.00001 0.00000 -0.00028 -0.00031 -2.89090 Y12 -3.73356 0.00000 0.00000 -0.00021 -0.00016 -3.73372 Z12 -1.06528 0.00003 0.00000 0.00076 0.00081 -1.06447 X13 -4.11054 -0.00003 0.00000 -0.00010 -0.00009 -4.11063 Y13 0.62023 -0.00001 0.00000 0.00033 0.00038 0.62061 Z13 -0.09242 0.00004 0.00000 -0.00005 0.00001 -0.09240 X14 -4.67046 0.00000 0.00000 -0.00028 -0.00027 -4.67074 Y14 -0.69294 0.00001 0.00000 -0.00067 -0.00062 -0.69356 Z14 1.06509 -0.00003 0.00000 -0.00137 -0.00130 1.06379 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-5.707893D-08 Optimization completed. -- Stationary point found. 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YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 53 minutes 55.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 13:38:10 2010.