Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3252. 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 09-Jan-2011 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------ Fumaric acid ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.48637 -0.46041 -0.00197 C -1.93363 -0.13809 0.01738 O -2.80771 -0.97957 0.01366 O -2.19126 1.19282 0.03979 H -3.16248 1.27895 0.05084 C 0.48638 0.46049 0.00203 H 0.26407 1.52176 0.02012 H -0.26405 -1.52169 -0.02008 C 1.93363 0.13808 -0.01737 O 2.80774 0.97953 -0.0137 O 2.19123 -1.19283 -0.0398 H 3.16244 -1.27899 -0.05091 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 -0.486369 -0.460414 -0.001972 2 6 0 -1.933626 -0.138092 0.017385 3 8 0 -2.807710 -0.979573 0.013664 4 8 0 -2.191256 1.192820 0.039785 5 1 0 -3.162479 1.278951 0.050835 6 6 0 0.486376 0.460486 0.002031 7 1 0 0.264066 1.521756 0.020123 8 1 0 -0.264049 -1.521686 -0.020082 9 6 0 1.933627 0.138079 -0.017369 10 8 0 2.807737 0.979532 -0.013700 11 8 0 2.191225 -1.192828 -0.039800 12 1 0 3.162442 -1.278991 -0.050914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482842 0.000000 3 O 2.378738 1.213313 0.000000 4 O 2.375198 1.355803 2.258316 0.000000 5 H 3.192138 1.875955 2.286519 0.975098 0.000000 6 C 1.339517 2.492978 3.595123 2.776229 3.739841 7 H 2.119585 2.754079 3.961376 2.477335 3.435274 8 H 1.084460 2.168692 2.601007 3.329603 4.031066 9 C 2.492952 3.877257 4.871385 4.257981 5.222695 10 O 3.595096 4.871403 5.947444 5.003826 5.978068 11 O 2.776215 4.257950 5.003768 4.990370 5.897462 12 H 3.739825 5.222665 5.978005 5.897471 6.823346 6 7 8 9 10 6 C 0.000000 7 H 1.084455 0.000000 8 H 2.119583 3.089185 0.000000 9 C 1.482855 2.168733 2.754017 0.000000 10 O 2.378733 2.601041 3.961313 1.213311 0.000000 11 O 2.375228 3.329640 2.477278 1.355793 2.258299 12 H 3.192165 4.031106 3.435214 1.875953 2.286510 11 12 11 O 0.000000 12 H 0.975095 0.000000 Stoichiometry C4H4O4 Framework group C1[X(C4H4O4)] Deg. of freedom 30 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 -0.487946 0.458747 0.000009 2 6 0 -1.934178 0.131284 0.000011 3 8 0 -2.811144 0.969770 -0.000005 4 8 0 -2.187323 -1.200676 0.000020 5 1 0 -3.158298 -1.290242 0.000022 6 6 0 0.487952 -0.458820 -0.000067 7 1 0 0.269218 -1.520986 -0.000120 8 1 0 -0.269201 1.520916 0.000080 9 6 0 1.934179 -0.131272 -0.000027 10 8 0 2.811171 -0.969729 0.000041 11 8 0 2.187293 1.200684 -0.000005 12 1 0 3.158262 1.290284 0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6427569 0.9686675 0.8267440 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.922084098506 0.866905441821 0.000017753784 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 -0.922084098506 0.866905441821 0.000017753784 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 -0.922084098506 0.866905441821 0.000017753784 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.922084098506 0.866905441821 0.000017753784 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.655066779233 0.248091471929 0.000020895231 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 -3.655066779233 0.248091471929 0.000020895231 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 -3.655066779233 0.248091471929 0.000020895231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.655066779233 0.248091471929 0.000020895231 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 9 S 6 bf 31 - 31 -5.312293205697 1.832599681847 -0.000010131522 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 O3 Shell 10 SP 3 bf 32 - 35 -5.312293205697 1.832599681847 -0.000010131522 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 O3 Shell 11 SP 1 bf 36 - 39 -5.312293205697 1.832599681847 -0.000010131522 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 12 D 1 bf 40 - 45 -5.312293205697 1.832599681847 -0.000010131522 0.8000000000D+00 0.1000000000D+01 Atom O4 Shell 13 S 6 bf 46 - 46 -4.133440870599 -2.268949567088 0.000037154452 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 O4 Shell 14 SP 3 bf 47 - 50 -4.133440870599 -2.268949567088 0.000037154452 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 O4 Shell 15 SP 1 bf 51 - 54 -4.133440870599 -2.268949567088 0.000037154452 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O4 Shell 16 D 1 bf 55 - 60 -4.133440870599 -2.268949567088 0.000037154452 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.968318979842 -2.438204596710 0.000042352468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.968318979842 -2.438204596710 0.000042352468 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 0.922096585796 -0.867043623005 -0.000126975316 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 20 SP 3 bf 64 - 67 0.922096585796 -0.867043623005 -0.000126975316 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 21 SP 1 bf 68 - 71 0.922096585796 -0.867043623005 -0.000126975316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 0.922096585796 -0.867043623005 -0.000126975316 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 0.508747495600 -2.874247458462 -0.000227569842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 0.508747495600 -2.874247458462 -0.000227569842 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.508715542445 2.874114119497 0.000151448549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.508715542445 2.874114119497 0.000151448549 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 3.655068930369 -0.248068321599 -0.000050855284 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 C9 Shell 28 SP 3 bf 83 - 86 3.655068930369 -0.248068321599 -0.000050855284 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 C9 Shell 29 SP 1 bf 87 - 90 3.655068930369 -0.248068321599 -0.000050855284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 3.655068930369 -0.248068321599 -0.000050855284 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 31 S 6 bf 97 - 97 5.312343678053 -1.832521300223 0.000076855467 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 O10 Shell 32 SP 3 bf 98 - 101 5.312343678053 -1.832521300223 0.000076855467 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 O10 Shell 33 SP 1 bf 102 - 105 5.312343678053 -1.832521300223 0.000076855467 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 34 D 1 bf 106 - 111 5.312343678053 -1.832521300223 0.000076855467 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 35 S 6 bf 112 - 112 4.133383938128 2.268964368696 -0.000008571518 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 36 SP 3 bf 113 - 116 4.133383938128 2.268964368696 -0.000008571518 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 37 SP 1 bf 117 - 120 4.133383938128 2.268964368696 -0.000008571518 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 38 D 1 bf 121 - 126 4.133383938128 2.268964368696 -0.000008571518 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 127 - 127 5.968250877050 2.438282654940 0.000106403305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 128 - 128 5.968250877050 2.438282654940 0.000106403305 0.1612777588D+00 0.1000000000D+01 There are 128 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -455.728946465 A.U. after 13 cycles Convg = 0.9780D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 32 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 219 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. 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1.04383 1.07789 1.15748 1.26230 1.26921 Alpha virt. eigenvalues -- 1.32026 1.34242 1.37690 1.38843 1.38955 Alpha virt. eigenvalues -- 1.46785 1.52251 1.54929 1.67373 1.68182 Alpha virt. eigenvalues -- 1.69020 1.71425 1.74769 1.77691 1.77771 Alpha virt. eigenvalues -- 1.79658 1.79938 1.80589 1.87563 1.89831 Alpha virt. eigenvalues -- 1.92553 1.95845 2.01522 2.02639 2.05521 Alpha virt. eigenvalues -- 2.09927 2.21473 2.25004 2.31221 2.37169 Alpha virt. eigenvalues -- 2.40960 2.41544 2.50950 2.62790 2.63408 Alpha virt. eigenvalues -- 2.64621 2.67967 2.68266 2.72392 2.88731 Alpha virt. eigenvalues -- 2.93906 2.97902 2.98988 3.14091 3.14733 Alpha virt. eigenvalues -- 3.80404 3.85061 4.04958 4.15352 4.18325 Alpha virt. eigenvalues -- 4.32397 4.41232 4.51725 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21013 -19.21013 -19.15396 -19.15396 -10.33795 1 1 C 1S 0.00002 -0.00003 0.00001 0.00001 -0.00082 2 2S 0.00007 -0.00007 0.00013 0.00002 0.00018 3 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0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00013 0.00015 0.00000 0.00002 0.00000 111 112 113 114 115 111 4YZ 0.00115 112 11 O 1S 0.00000 2.07477 113 2S 0.00000 -0.04177 0.50925 114 2PX 0.00000 0.00000 0.00000 0.62236 115 2PY 0.00000 0.00000 0.00000 0.00000 0.63130 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.03949 0.44391 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.17444 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.19782 120 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 -0.00069 0.00497 0.00000 0.00000 122 4YY 0.00000 -0.00048 -0.00271 0.00000 0.00000 123 4ZZ 0.00000 -0.00042 -0.00492 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 -0.00105 0.01803 0.08782 0.00061 128 2S 0.00000 0.00101 -0.01327 0.02124 0.00060 116 117 118 119 120 116 2PZ 0.77930 117 3S 0.00000 0.73962 118 3PX 0.00000 0.00000 0.19683 119 3PY 0.00000 0.00000 0.00000 0.25405 120 3PZ 0.28343 0.00000 0.00000 0.00000 0.41189 121 4XX 0.00000 0.00137 0.00000 0.00000 0.00000 122 4YY 0.00000 -0.00701 0.00000 0.00000 0.00000 123 4ZZ 0.00000 -0.00659 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.00000 0.01159 0.10000 -0.00030 0.00000 128 2S 0.00000 -0.05901 0.03661 0.00101 0.00000 121 122 123 124 125 121 4XX 0.00385 122 4YY -0.00030 0.00205 123 4ZZ -0.00009 -0.00003 0.00051 124 4XY 0.00000 0.00000 0.00000 0.00151 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00072 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 H 1S 0.01402 -0.00083 -0.00066 -0.00039 0.00000 128 2S 0.00564 -0.00085 0.00013 -0.00002 0.00000 126 127 128 126 4YZ 0.00133 127 12 H 1S 0.00000 0.18934 128 2S 0.00000 0.05202 0.05656 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71510 3 2PX 0.74174 4 2PY 0.78292 5 2PZ 0.54508 6 3S 0.57885 7 3PX 0.16764 8 3PY 0.22360 9 3PZ 0.40173 10 4XX 0.00373 11 4YY 0.01369 12 4ZZ -0.02432 13 4XY 0.00861 14 4XZ 0.00373 15 4YZ 0.00270 16 2 C 1S 1.99201 17 2S 0.73329 18 2PX 0.76359 19 2PY 0.66198 20 2PZ 0.51065 21 3S 0.26736 22 3PX 0.13071 23 3PY 0.00029 24 3PZ 0.28415 25 4XX 0.01835 26 4YY 0.02425 27 4ZZ -0.02948 28 4XY 0.02981 29 4XZ 0.01117 30 4YZ 0.02191 31 3 O 1S 1.99246 32 2S 0.90535 33 2PX 1.01325 34 2PY 1.01837 35 2PZ 0.84014 36 3S 1.03840 37 3PX 0.54369 38 3PY 0.55764 39 3PZ 0.55691 40 4XX -0.00786 41 4YY -0.00786 42 4ZZ -0.01015 43 4XY 0.00886 44 4XZ 0.00553 45 4YZ 0.00528 46 4 O 1S 1.99229 47 2S 0.90641 48 2PX 0.91774 49 2PY 0.93205 50 2PZ 1.08250 51 3S 0.96761 52 3PX 0.51016 53 3PY 0.51341 54 3PZ 0.72318 55 4XX 0.02616 56 4YY 0.00577 57 4ZZ -0.01185 58 4XY 0.00321 59 4XZ 0.00057 60 4YZ 0.00478 61 5 H 1S 0.46219 62 2S 0.12118 63 6 C 1S 1.99189 64 2S 0.71510 65 2PX 0.74174 66 2PY 0.78292 67 2PZ 0.54508 68 3S 0.57886 69 3PX 0.16765 70 3PY 0.22360 71 3PZ 0.40172 72 4XX 0.00373 73 4YY 0.01369 74 4ZZ -0.02432 75 4XY 0.00862 76 4XZ 0.00373 77 4YZ 0.00270 78 7 H 1S 0.52348 79 2S 0.28241 80 8 H 1S 0.52348 81 2S 0.28241 82 9 C 1S 1.99201 83 2S 0.73329 84 2PX 0.76359 85 2PY 0.66198 86 2PZ 0.51066 87 3S 0.26735 88 3PX 0.13071 89 3PY 0.00029 90 3PZ 0.28415 91 4XX 0.01835 92 4YY 0.02425 93 4ZZ -0.02948 94 4XY 0.02981 95 4XZ 0.01117 96 4YZ 0.02191 97 10 O 1S 1.99246 98 2S 0.90535 99 2PX 1.01325 100 2PY 1.01838 101 2PZ 0.84014 102 3S 1.03840 103 3PX 0.54369 104 3PY 0.55765 105 3PZ 0.55691 106 4XX -0.00786 107 4YY -0.00786 108 4ZZ -0.01015 109 4XY 0.00886 110 4XZ 0.00553 111 4YZ 0.00528 112 11 O 1S 1.99228 113 2S 0.90641 114 2PX 0.91775 115 2PY 0.93205 116 2PZ 1.08250 117 3S 0.96760 118 3PX 0.51017 119 3PY 0.51341 120 3PZ 0.72317 121 4XX 0.02616 122 4YY 0.00577 123 4ZZ -0.01185 124 4XY 0.00321 125 4XZ 0.00057 126 4YZ 0.00478 127 12 H 1S 0.46219 128 2S 0.12117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218122 0.349818 -0.065929 -0.101666 0.011169 0.418793 2 C 0.349818 4.281135 0.552635 0.293333 -0.008649 -0.006830 3 O -0.065929 0.552635 8.047595 -0.089778 0.010336 0.004988 4 O -0.101666 0.293333 -0.089778 8.232227 0.221924 0.006334 5 H 0.011169 -0.008649 0.010336 0.221924 0.349945 -0.000852 6 C 0.418793 -0.006830 0.004988 0.006334 -0.000852 5.218116 7 H -0.047075 -0.007671 0.000130 0.008477 -0.000323 0.369832 8 H 0.369831 -0.035286 0.000111 0.002871 -0.000189 -0.047077 9 C -0.006833 0.001351 -0.000069 0.000262 0.000005 0.349824 10 O 0.004988 -0.000069 0.000000 0.000000 0.000000 -0.065928 11 O 0.006334 0.000262 0.000000 0.000000 0.000000 -0.101661 12 H -0.000852 0.000005 0.000000 0.000000 0.000000 0.011169 7 8 9 10 11 12 1 C -0.047075 0.369831 -0.006833 0.004988 0.006334 -0.000852 2 C -0.007671 -0.035286 0.001351 -0.000069 0.000262 0.000005 3 O 0.000130 0.000111 -0.000069 0.000000 0.000000 0.000000 4 O 0.008477 0.002871 0.000262 0.000000 0.000000 0.000000 5 H -0.000323 -0.000189 0.000005 0.000000 0.000000 0.000000 6 C 0.369832 -0.047077 0.349824 -0.065928 -0.101661 0.011169 7 H 0.510898 0.004120 -0.035283 0.000110 0.002870 -0.000189 8 H 0.004120 0.510904 -0.007672 0.000130 0.008478 -0.000323 9 C -0.035283 -0.007672 4.281124 0.552634 0.293338 -0.008648 10 O 0.000110 0.000130 0.552634 8.047600 -0.089780 0.010336 11 O 0.002870 0.008478 0.293338 -0.089780 8.232215 0.221925 12 H -0.000189 -0.000323 -0.008648 0.010336 0.221925 0.349941 Mulliken atomic charges: 1 1 C -0.156700 2 C 0.579965 3 O -0.460018 4 O -0.573984 5 H 0.416634 6 C -0.156707 7 H 0.194104 8 H 0.194103 9 C 0.579968 10 O -0.460020 11 O -0.573981 12 H 0.416637 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037403 2 C 0.579965 3 O -0.460018 4 O -0.157349 5 H 0.000000 6 C 0.037396 7 H 0.000000 8 H 0.000000 9 C 0.579968 10 O -0.460020 11 O -0.157344 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.124790 2 C 1.165269 3 O -0.727461 4 O -0.683081 5 H 0.298468 6 C -0.124773 7 H 0.071593 8 H 0.071588 9 C 1.165259 10 O -0.727464 11 O -0.683081 12 H 0.298474 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053203 2 C 1.165269 3 O -0.727461 4 O -0.384613 5 H 0.000000 6 C -0.053180 7 H 0.000000 8 H 0.000000 9 C 1.165259 10 O -0.727464 11 O -0.384608 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5029 YY= -45.9422 ZZ= -43.9442 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9602 YY= -1.4791 ZZ= 0.5189 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0000 ZZZ= 0.0004 XYY= 0.0011 XXY= 0.0009 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.2573 YYYY= -230.7222 ZZZZ= -36.4229 XXXY= 199.2312 XXXZ= 0.0000 YYYX= 26.3689 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -226.5475 XXZZ= -193.8109 YYZZ= -45.9069 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8770 N-N= 3.427800638487D+02 E-N=-1.754049431587D+03 KE= 4.517649396839D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21013 29.02459 2 (A)--O -19.21013 29.02549 3 (A)--O -19.15396 29.02634 4 (A)--O -19.15396 29.02643 5 (A)--O -10.33795 15.88764 6 (A)--O -10.33795 15.88651 7 (A)--O -10.23378 15.87253 8 (A)--O -10.23294 15.88621 9 (A)--O -1.11901 2.48449 10 (A)--O -1.11820 2.49699 11 (A)--O -1.02846 2.83400 12 (A)--O -1.02827 2.83578 13 (A)--O -0.82921 1.63463 14 (A)--O -0.71329 1.77212 15 (A)--O -0.62551 2.06555 16 (A)--O -0.60738 1.58749 17 (A)--O -0.52542 1.83737 18 (A)--O -0.51056 1.75469 19 (A)--O -0.48876 2.30738 20 (A)--O -0.48084 2.27026 21 (A)--O -0.46504 1.56886 22 (A)--O -0.45483 1.71222 23 (A)--O -0.41671 2.34603 24 (A)--O -0.41356 1.64244 25 (A)--O -0.40621 2.05619 26 (A)--O -0.33527 2.27564 27 (A)--O -0.33285 2.36607 28 (A)--O -0.30526 1.47249 29 (A)--O -0.30075 2.46268 30 (A)--O -0.28407 2.46336 31 (A)--V -0.09254 1.76293 32 (A)--V 0.02775 2.26728 33 (A)--V 0.05851 1.32524 34 (A)--V 0.07133 1.35176 35 (A)--V 0.09357 2.00008 36 (A)--V 0.12130 1.05334 37 (A)--V 0.16666 1.44144 38 (A)--V 0.20354 2.62171 39 (A)--V 0.25680 2.53490 40 (A)--V 0.26030 2.27353 41 (A)--V 0.28608 1.94335 42 (A)--V 0.28844 1.58331 43 (A)--V 0.40899 2.91100 44 (A)--V 0.42903 2.16800 45 (A)--V 0.49252 1.98044 46 (A)--V 0.49902 2.01506 47 (A)--V 0.53461 1.99353 48 (A)--V 0.54931 2.31299 49 (A)--V 0.61371 1.85902 50 (A)--V 0.62183 2.59944 51 (A)--V 0.63313 2.24980 52 (A)--V 0.63483 2.08513 53 (A)--V 0.64694 3.12064 54 (A)--V 0.65546 2.71754 55 (A)--V 0.73326 2.64105 56 (A)--V 0.75643 2.19650 57 (A)--V 0.76342 3.06015 58 (A)--V 0.79853 2.69820 59 (A)--V 0.82387 2.76522 60 (A)--V 0.85313 2.75921 61 (A)--V 0.87225 2.79874 62 (A)--V 0.88323 2.80776 63 (A)--V 0.89706 3.50175 64 (A)--V 0.91647 2.66719 65 (A)--V 0.92342 3.46012 66 (A)--V 0.96947 2.29535 67 (A)--V 1.01047 3.42509 68 (A)--V 1.01726 2.85334 69 (A)--V 1.02799 3.40183 70 (A)--V 1.03540 2.70653 71 (A)--V 1.04383 3.01808 72 (A)--V 1.07789 2.72099 73 (A)--V 1.15748 2.96610 74 (A)--V 1.26230 3.05332 75 (A)--V 1.26921 2.43992 76 (A)--V 1.32026 2.48384 77 (A)--V 1.34242 2.91035 78 (A)--V 1.37690 2.92756 79 (A)--V 1.38843 2.60746 80 (A)--V 1.38955 2.61995 81 (A)--V 1.46785 2.69600 82 (A)--V 1.52251 2.74100 83 (A)--V 1.54929 2.70756 84 (A)--V 1.67373 3.19431 85 (A)--V 1.68182 2.79797 86 (A)--V 1.69020 3.06251 87 (A)--V 1.71425 2.85088 88 (A)--V 1.74769 3.13471 89 (A)--V 1.77691 3.29416 90 (A)--V 1.77771 2.84458 91 (A)--V 1.79658 2.84869 92 (A)--V 1.79938 3.43993 93 (A)--V 1.80589 3.11055 94 (A)--V 1.87563 3.45611 95 (A)--V 1.89831 3.35256 96 (A)--V 1.92553 3.17127 97 (A)--V 1.95845 3.17916 98 (A)--V 2.01522 3.57320 99 (A)--V 2.02639 3.43459 100 (A)--V 2.05521 3.34995 101 (A)--V 2.09927 3.50352 102 (A)--V 2.21473 3.49066 103 (A)--V 2.25004 3.71983 104 (A)--V 2.31221 4.19069 105 (A)--V 2.37169 3.86753 106 (A)--V 2.40960 3.83358 107 (A)--V 2.41544 3.68944 108 (A)--V 2.50950 3.80104 109 (A)--V 2.62790 3.90124 110 (A)--V 2.63408 3.90293 111 (A)--V 2.64621 4.29148 112 (A)--V 2.67967 4.90950 113 (A)--V 2.68266 4.64840 114 (A)--V 2.72392 4.71915 115 (A)--V 2.88731 4.79918 116 (A)--V 2.93906 4.87296 117 (A)--V 2.97902 4.81638 118 (A)--V 2.98988 5.10987 119 (A)--V 3.14091 5.07784 120 (A)--V 3.14733 4.92448 121 (A)--V 3.80404 10.40634 122 (A)--V 3.85061 10.36650 123 (A)--V 4.04958 10.20331 124 (A)--V 4.15352 10.51505 125 (A)--V 4.18325 10.78658 126 (A)--V 4.32397 11.34843 127 (A)--V 4.41232 10.82042 128 (A)--V 4.51725 10.57015 Total kinetic energy from orbitals= 4.517649396839D+02 Exact polarizability: 84.483 -8.654 55.008 0.000 0.001 22.565 Approx polarizability: 122.242 -33.942 98.659 0.000 0.001 33.228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000459 -0.000022407 -0.000001159 2 6 -0.000004314 0.000032881 0.000002262 3 8 0.000000742 -0.000009072 -0.000001064 4 8 -0.000001669 -0.000020318 -0.000000854 5 1 0.000002039 -0.000003575 0.000000334 6 6 0.000002074 0.000007005 0.000000269 7 1 -0.000000537 -0.000000419 0.000000448 8 1 0.000003326 0.000003361 0.000000786 9 6 -0.000000139 -0.000018867 -0.000005989 10 8 0.000003904 0.000013235 0.000002784 11 8 -0.000005987 0.000012987 0.000002124 12 1 0.000000103 0.000005189 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032881 RMS 0.000009173 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) -0.000022( 13) -0.000001( 25) 2 C -0.000004( 2) 0.000033( 14) 0.000002( 26) 3 O 0.000001( 3) -0.000009( 15) -0.000001( 27) 4 O -0.000002( 4) -0.000020( 16) -0.000001( 28) 5 H 0.000002( 5) -0.000004( 17) 0.000000( 29) 6 C 0.000002( 6) 0.000007( 18) 0.000000( 30) 7 H -0.000001( 7) 0.000000( 19) 0.000000( 31) 8 H 0.000003( 8) 0.000003( 20) 0.000001( 32) 9 C 0.000000( 9) -0.000019( 21) -0.000006( 33) 10 O 0.000004( 10) 0.000013( 22) 0.000003( 34) 11 O -0.000006( 11) 0.000013( 23) 0.000002( 35) 12 H 0.000000( 12) 0.000005( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000032881 RMS 0.000009173 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 342.7800638487 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) = -455.729097343 A.U. after 11 cycles Convg = 0.2394D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21581 -19.20446 -19.15878 -19.14916 -10.34240 Alpha occ. eigenvalues -- -10.33349 -10.23383 -10.23293 -1.12408 -1.11314 Alpha occ. eigenvalues -- -1.03365 -1.02309 -0.82926 -0.71339 -0.62602 Alpha occ. eigenvalues -- -0.60687 -0.52559 -0.51108 -0.48994 -0.47898 Alpha occ. eigenvalues -- -0.46701 -0.45289 -0.41928 -0.41255 -0.40460 Alpha occ. eigenvalues -- -0.33956 -0.32870 -0.30513 -0.30222 -0.28261 Alpha virt. eigenvalues -- -0.09261 0.02766 0.05409 0.07564 0.09373 Alpha virt. eigenvalues -- 0.12128 0.16668 0.20339 0.25637 0.26021 Alpha virt. eigenvalues -- 0.28513 0.28999 0.40901 0.42905 0.49228 Alpha virt. eigenvalues -- 0.49880 0.53472 0.54943 0.61287 0.62233 Alpha virt. eigenvalues -- 0.63285 0.63521 0.64578 0.65703 0.73198 Alpha virt. eigenvalues -- 0.75701 0.76304 0.79948 0.82389 0.85313 Alpha virt. eigenvalues -- 0.87083 0.88421 0.89593 0.91678 0.92453 Alpha virt. eigenvalues -- 0.96938 1.00874 1.01648 1.02974 1.03554 Alpha virt. eigenvalues -- 1.04430 1.07829 1.15750 1.26219 1.26904 Alpha virt. eigenvalues -- 1.32038 1.34251 1.37694 1.38424 1.39374 Alpha virt. eigenvalues -- 1.46759 1.52251 1.54957 1.67321 1.68116 Alpha virt. eigenvalues -- 1.69066 1.71484 1.74687 1.77660 1.77760 Alpha virt. eigenvalues -- 1.79729 1.79771 1.80812 1.87497 1.89887 Alpha virt. eigenvalues -- 1.92551 1.95827 2.01540 2.02640 2.05524 Alpha virt. eigenvalues -- 2.09929 2.21469 2.25002 2.31214 2.37125 Alpha virt. eigenvalues -- 2.41013 2.41539 2.50956 2.62539 2.63662 Alpha virt. eigenvalues -- 2.64601 2.67794 2.68416 2.72432 2.88713 Alpha virt. eigenvalues -- 2.93885 2.97881 2.99038 3.14047 3.14790 Alpha virt. eigenvalues -- 3.80339 3.85125 4.04952 4.15338 4.18327 Alpha virt. eigenvalues -- 4.32404 4.41230 4.51735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218619 0.347825 -0.065417 -0.102806 0.011022 0.418641 2 C 0.347825 4.278208 0.552885 0.294736 -0.008632 -0.006444 3 O -0.065417 0.552885 8.038951 -0.089699 0.009999 0.004988 4 O -0.102806 0.294736 -0.089699 8.231185 0.223733 0.006574 5 H 0.011022 -0.008632 0.009999 0.223733 0.342708 -0.000831 6 C 0.418641 -0.006444 0.004988 0.006574 -0.000831 5.218019 7 H -0.045755 -0.007548 0.000132 0.008662 -0.000320 0.370081 8 H 0.369568 -0.034266 0.000223 0.002887 -0.000185 -0.048415 9 C -0.007239 0.001351 -0.000069 0.000272 0.000004 0.351691 10 O 0.004988 -0.000069 0.000000 0.000000 0.000000 -0.066422 11 O 0.006097 0.000252 0.000000 0.000000 0.000000 -0.100519 12 H -0.000874 0.000005 0.000000 0.000000 0.000000 0.011314 7 8 9 10 11 12 1 C -0.045755 0.369568 -0.007239 0.004988 0.006097 -0.000874 2 C -0.007548 -0.034266 0.001351 -0.000069 0.000252 0.000005 3 O 0.000132 0.000223 -0.000069 0.000000 0.000000 0.000000 4 O 0.008662 0.002887 0.000272 0.000000 0.000000 0.000000 5 H -0.000320 -0.000185 0.000004 0.000000 0.000000 0.000000 6 C 0.370081 -0.048415 0.351691 -0.066422 -0.100519 0.011314 7 H 0.509631 0.004120 -0.036290 -0.000002 0.002854 -0.000193 8 H 0.004120 0.512163 -0.007796 0.000128 0.008298 -0.000327 9 C -0.036290 -0.007796 4.284447 0.552209 0.291920 -0.008667 10 O -0.000002 0.000128 0.552209 8.056355 -0.089859 0.010679 11 O 0.002854 0.008298 0.291920 -0.089859 8.233332 0.219997 12 H -0.000193 -0.000327 -0.008667 0.010679 0.219997 0.357388 Mulliken atomic charges: 1 1 C -0.154670 2 C 0.581696 3 O -0.451993 4 O -0.575545 5 H 0.422502 6 C -0.158679 7 H 0.194627 8 H 0.193601 9 C 0.578165 10 O -0.468008 11 O -0.572372 12 H 0.410677 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038931 2 C 0.581696 3 O -0.451993 4 O -0.153044 5 H 0.000000 6 C 0.035948 7 H 0.000000 8 H 0.000000 9 C 0.578165 10 O -0.468008 11 O -0.161695 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.099042 2 C 1.148157 3 O -0.709901 4 O -0.685650 5 H 0.306416 6 C -0.150207 7 H 0.072468 8 H 0.070700 9 C 1.181895 10 O -0.744900 11 O -0.680314 12 H 0.290378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028342 2 C 1.148157 3 O -0.709901 4 O -0.379234 5 H 0.000000 6 C -0.077739 7 H 0.000000 8 H 0.000000 9 C 1.181895 10 O -0.744900 11 O -0.389937 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4059 Y= 0.0416 Z= 0.0000 Tot= 0.4080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5059 YY= -45.9425 ZZ= -43.9444 XY= 13.5527 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9584 YY= -1.4782 ZZ= 0.5199 XY= 13.5527 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3304 YYY= -0.0035 ZZZ= 0.0004 XYY= -0.6393 XXY= 0.0827 XXZ= 0.0007 XZZ= -0.1816 YZZ= 0.0369 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.3063 YYYY= -230.7241 ZZZZ= -36.4234 XXXY= 199.2103 XXXZ= -0.0001 YYYX= 26.3642 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -226.5557 XXZZ= -193.8135 YYZZ= -45.9073 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8764 N-N= 3.427800638487D+02 E-N=-1.754049287380D+03 KE= 4.517649924748D+02 Exact polarizability: 84.525 -8.653 55.010 0.000 0.001 22.566 Approx polarizability: 122.319 -33.949 98.665 0.000 0.001 33.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000627353 0.000151428 0.000000798 2 6 -0.003105939 -0.000624905 -0.000001699 3 8 0.001898212 -0.000071973 0.000000904 4 8 0.001070838 0.000752885 0.000000559 5 1 -0.000436418 -0.000222653 -0.000000401 6 6 0.000736243 0.000083578 -0.000000236 7 1 -0.000110601 0.000059555 -0.000000421 8 1 -0.000106412 0.000059586 -0.000000751 9 6 -0.003185143 -0.000559555 0.000005659 10 8 0.001967123 -0.000134392 -0.000002586 11 8 0.001049467 0.000733877 -0.000001861 12 1 -0.000404722 -0.000227430 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185143 RMS 0.000954476 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 342.7800638487 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) = -455.729097318 A.U. after 11 cycles Convg = 0.2394D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21581 -19.20446 -19.15879 -19.14916 -10.34240 Alpha occ. eigenvalues -- -10.33349 -10.23383 -10.23293 -1.12408 -1.11314 Alpha occ. eigenvalues -- -1.03365 -1.02309 -0.82926 -0.71339 -0.62602 Alpha occ. eigenvalues -- -0.60687 -0.52559 -0.51108 -0.48994 -0.47898 Alpha occ. eigenvalues -- -0.46701 -0.45289 -0.41928 -0.41255 -0.40460 Alpha occ. eigenvalues -- -0.33956 -0.32870 -0.30513 -0.30222 -0.28261 Alpha virt. eigenvalues -- -0.09261 0.02766 0.05409 0.07564 0.09373 Alpha virt. eigenvalues -- 0.12128 0.16668 0.20339 0.25637 0.26021 Alpha virt. eigenvalues -- 0.28513 0.28999 0.40901 0.42905 0.49228 Alpha virt. eigenvalues -- 0.49880 0.53472 0.54943 0.61287 0.62233 Alpha virt. eigenvalues -- 0.63285 0.63521 0.64578 0.65703 0.73198 Alpha virt. eigenvalues -- 0.75701 0.76304 0.79949 0.82389 0.85313 Alpha virt. eigenvalues -- 0.87083 0.88421 0.89592 0.91678 0.92453 Alpha virt. eigenvalues -- 0.96938 1.00874 1.01648 1.02974 1.03554 Alpha virt. eigenvalues -- 1.04430 1.07829 1.15750 1.26219 1.26904 Alpha virt. eigenvalues -- 1.32038 1.34251 1.37693 1.38424 1.39375 Alpha virt. eigenvalues -- 1.46759 1.52251 1.54957 1.67321 1.68117 Alpha virt. eigenvalues -- 1.69065 1.71484 1.74687 1.77659 1.77760 Alpha virt. eigenvalues -- 1.79729 1.79772 1.80812 1.87497 1.89888 Alpha virt. eigenvalues -- 1.92551 1.95827 2.01540 2.02640 2.05524 Alpha virt. eigenvalues -- 2.09929 2.21469 2.25002 2.31214 2.37125 Alpha virt. eigenvalues -- 2.41013 2.41540 2.50956 2.62539 2.63662 Alpha virt. eigenvalues -- 2.64601 2.67793 2.68416 2.72432 2.88713 Alpha virt. eigenvalues -- 2.93885 2.97881 2.99038 3.14047 3.14790 Alpha virt. eigenvalues -- 3.80339 3.85125 4.04952 4.15338 4.18327 Alpha virt. eigenvalues -- 4.32404 4.41230 4.51735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218025 0.351685 -0.066422 -0.100524 0.011315 0.418641 2 C 0.351685 4.284459 0.552211 0.291916 -0.008667 -0.007236 3 O -0.066422 0.552211 8.056350 -0.089857 0.010678 0.004988 4 O -0.100524 0.291916 -0.089857 8.233344 0.219996 0.006097 5 H 0.011315 -0.008667 0.010678 0.219996 0.357392 -0.000874 6 C 0.418641 -0.007236 0.004988 0.006097 -0.000874 5.218614 7 H -0.048413 -0.007795 0.000128 0.008297 -0.000327 0.369569 8 H 0.370080 -0.036293 -0.000002 0.002854 -0.000193 -0.045757 9 C -0.006447 0.001351 -0.000069 0.000252 0.000005 0.347830 10 O 0.004988 -0.000069 0.000000 0.000000 0.000000 -0.065417 11 O 0.006575 0.000272 0.000000 0.000000 0.000000 -0.102801 12 H -0.000831 0.000004 0.000000 0.000000 0.000000 0.011021 7 8 9 10 11 12 1 C -0.048413 0.370080 -0.006447 0.004988 0.006575 -0.000831 2 C -0.007795 -0.036293 0.001351 -0.000069 0.000272 0.000004 3 O 0.000128 -0.000002 -0.000069 0.000000 0.000000 0.000000 4 O 0.008297 0.002854 0.000252 0.000000 0.000000 0.000000 5 H -0.000327 -0.000193 0.000005 0.000000 0.000000 0.000000 6 C 0.369569 -0.045757 0.347830 -0.065417 -0.102801 0.011021 7 H 0.512156 0.004120 -0.034263 0.000222 0.002887 -0.000185 8 H 0.004120 0.509638 -0.007549 0.000132 0.008663 -0.000320 9 C -0.034263 -0.007549 4.278197 0.552884 0.294740 -0.008631 10 O 0.000222 0.000132 0.552884 8.038956 -0.089701 0.009999 11 O 0.002887 0.008663 0.294740 -0.089701 8.231173 0.223734 12 H -0.000185 -0.000320 -0.008631 0.009999 0.223734 0.342704 Mulliken atomic charges: 1 1 C -0.158672 2 C 0.578162 3 O -0.468006 4 O -0.572375 5 H 0.410675 6 C -0.154677 7 H 0.193603 8 H 0.194626 9 C 0.581699 10 O -0.451995 11 O -0.575543 12 H 0.422504 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035954 2 C 0.578162 3 O -0.468006 4 O -0.161700 5 H 0.000000 6 C 0.038925 7 H 0.000000 8 H 0.000000 9 C 0.581699 10 O -0.451995 11 O -0.153039 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.150225 2 C 1.181905 3 O -0.744897 4 O -0.680314 5 H 0.290371 6 C -0.099025 7 H 0.070706 8 H 0.072463 9 C 1.148148 10 O -0.709904 11 O -0.685650 12 H 0.306421 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077762 2 C 1.181905 3 O -0.744897 4 O -0.389942 5 H 0.000000 6 C -0.028319 7 H 0.000000 8 H 0.000000 9 C 1.148148 10 O -0.709904 11 O -0.379229 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4058 Y= -0.0416 Z= 0.0000 Tot= 0.4080 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5059 YY= -45.9425 ZZ= -43.9444 XY= 13.5527 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9584 YY= -1.4782 ZZ= 0.5199 XY= 13.5527 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3259 YYY= 0.0036 ZZZ= 0.0004 XYY= 0.6415 XXY= -0.0809 XXZ= 0.0007 XZZ= 0.1817 YZZ= -0.0367 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.3064 YYYY= -230.7241 ZZZZ= -36.4234 XXXY= 199.2103 XXXZ= 0.0001 YYYX= 26.3642 YYYZ= 0.0009 ZZZX= 0.0004 ZZZY= -0.0001 XXYY= -226.5557 XXZZ= -193.8135 YYZZ= -45.9073 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8764 N-N= 3.427800638487D+02 E-N=-1.754049287460D+03 KE= 4.517649926188D+02 Exact polarizability: 84.525 -8.653 55.010 0.000 0.001 22.566 Approx polarizability: 122.319 -33.949 98.665 0.000 0.001 33.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733831 -0.000068085 0.000000848 2 6 0.003180804 0.000545561 -0.000001755 3 8 -0.001962438 0.000130248 0.000000937 4 8 -0.001057181 -0.000726639 0.000000576 5 1 0.000406853 0.000225814 -0.000000415 6 6 -0.000624787 -0.000136078 -0.000000139 7 1 0.000109196 -0.000062528 -0.000000476 8 1 0.000113390 -0.000062511 -0.000000788 9 6 0.003101548 0.000610950 0.000005752 10 8 -0.001893615 0.000067780 -0.000002661 11 8 -0.001078511 -0.000745556 -0.000001879 12 1 0.000438571 0.000221044 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180804 RMS 0.000952680 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 342.7800638487 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) = -455.729044688 A.U. after 10 cycles Convg = 0.5258D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21194 -19.20834 -19.15406 -19.15387 -10.33800 Alpha occ. eigenvalues -- -10.33791 -10.23384 -10.23289 -1.11981 -1.11744 Alpha occ. eigenvalues -- -1.02874 -1.02798 -0.82922 -0.71331 -0.62557 Alpha occ. eigenvalues -- -0.60734 -0.52544 -0.51058 -0.48878 -0.48085 Alpha occ. eigenvalues -- -0.46509 -0.45481 -0.41680 -0.41347 -0.40617 Alpha occ. eigenvalues -- -0.33561 -0.33250 -0.30526 -0.30076 -0.28407 Alpha virt. eigenvalues -- -0.09254 0.02775 0.05769 0.07210 0.09356 Alpha virt. eigenvalues -- 0.12104 0.16688 0.20354 0.25682 0.26029 Alpha virt. eigenvalues -- 0.28601 0.28854 0.40898 0.42902 0.49252 Alpha virt. eigenvalues -- 0.49900 0.53461 0.54932 0.61368 0.62185 Alpha virt. eigenvalues -- 0.63301 0.63495 0.64693 0.65546 0.73307 Alpha virt. eigenvalues -- 0.75637 0.76357 0.79860 0.82375 0.85320 Alpha virt. eigenvalues -- 0.87217 0.88335 0.89693 0.91646 0.92350 Alpha virt. eigenvalues -- 0.96949 1.01048 1.01712 1.02802 1.03553 Alpha virt. eigenvalues -- 1.04383 1.07794 1.15747 1.26228 1.26921 Alpha virt. eigenvalues -- 1.32025 1.34244 1.37691 1.38833 1.38964 Alpha virt. eigenvalues -- 1.46785 1.52250 1.54928 1.67372 1.68171 Alpha virt. eigenvalues -- 1.69020 1.71434 1.74768 1.77691 1.77770 Alpha virt. eigenvalues -- 1.79659 1.79937 1.80589 1.87563 1.89831 Alpha virt. eigenvalues -- 1.92552 1.95844 2.01522 2.02639 2.05521 Alpha virt. eigenvalues -- 2.09926 2.21472 2.25003 2.31220 2.37162 Alpha virt. eigenvalues -- 2.40966 2.41544 2.50949 2.62790 2.63408 Alpha virt. eigenvalues -- 2.64620 2.67957 2.68272 2.72395 2.88730 Alpha virt. eigenvalues -- 2.93906 2.97901 2.98991 3.14091 3.14732 Alpha virt. eigenvalues -- 3.80400 3.85064 4.04958 4.15351 4.18325 Alpha virt. eigenvalues -- 4.32397 4.41232 4.51725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222137 0.349770 -0.066399 -0.101716 0.011085 0.418797 2 C 0.349770 4.277087 0.551906 0.297109 -0.008567 -0.006696 3 O -0.066399 0.551906 8.055793 -0.089798 0.009989 0.004996 4 O -0.101716 0.297109 -0.089798 8.223215 0.222748 0.006431 5 H 0.011085 -0.008567 0.009989 0.222748 0.346958 -0.000835 6 C 0.418797 -0.006696 0.004996 0.006431 -0.000835 5.214164 7 H -0.046671 -0.007520 0.000130 0.008320 -0.000312 0.370803 8 H 0.368708 -0.035947 0.000265 0.002927 -0.000192 -0.047478 9 C -0.006967 0.001352 -0.000069 0.000264 0.000004 0.349853 10 O 0.004980 -0.000069 0.000000 0.000000 0.000000 -0.065467 11 O 0.006230 0.000261 0.000000 0.000000 0.000000 -0.101597 12 H -0.000869 0.000005 0.000000 0.000000 0.000000 0.011254 7 8 9 10 11 12 1 C -0.046671 0.368708 -0.006967 0.004980 0.006230 -0.000869 2 C -0.007520 -0.035947 0.001352 -0.000069 0.000261 0.000005 3 O 0.000130 0.000265 -0.000069 0.000000 0.000000 0.000000 4 O 0.008320 0.002927 0.000264 0.000000 0.000000 0.000000 5 H -0.000312 -0.000192 0.000004 0.000000 0.000000 0.000000 6 C 0.370803 -0.047478 0.349853 -0.065467 -0.101597 0.011254 7 H 0.500735 0.004121 -0.034643 -0.000040 0.002814 -0.000186 8 H 0.004121 0.521347 -0.007833 0.000130 0.008636 -0.000335 9 C -0.034643 -0.007833 4.285378 0.553296 0.289497 -0.008720 10 O -0.000040 0.000130 0.553296 8.039452 -0.089760 0.010692 11 O 0.002814 0.008636 0.289497 -0.089760 8.241281 0.221058 12 H -0.000186 -0.000335 -0.008720 0.010692 0.221058 0.352973 Mulliken atomic charges: 1 1 C -0.159083 2 C 0.581310 3 O -0.466812 4 O -0.569499 5 H 0.419121 6 C -0.154225 7 H 0.202450 8 H 0.185651 9 C 0.578589 10 O -0.453212 11 O -0.578419 12 H 0.414128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026568 2 C 0.581310 3 O -0.466812 4 O -0.150378 5 H 0.000000 6 C 0.048225 7 H 0.000000 8 H 0.000000 9 C 0.578589 10 O -0.453212 11 O -0.164290 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.129678 2 C 1.170081 3 O -0.737506 4 O -0.680621 5 H 0.302332 6 C -0.119710 7 H 0.077345 8 H 0.065740 9 C 1.160289 10 O -0.717379 11 O -0.685461 12 H 0.294569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063939 2 C 1.170081 3 O -0.737506 4 O -0.378289 5 H 0.000000 6 C -0.042365 7 H 0.000000 8 H 0.000000 9 C 1.160289 10 O -0.717379 11 O -0.390891 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0415 Y= -0.2642 Z= 0.0000 Tot= 0.2675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5030 YY= -45.9430 ZZ= -43.9444 XY= 13.5543 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9605 YY= -1.4795 ZZ= 0.5191 XY= 13.5543 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3362 YYY= -0.8375 ZZZ= 0.0004 XYY= -0.0053 XXY= -1.3228 XXZ= 0.0007 XZZ= 0.0257 YZZ= -0.1088 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.2653 YYYY= -230.7286 ZZZZ= -36.4232 XXXY= 199.2282 XXXZ= 0.0000 YYYX= 26.3690 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -226.5492 XXZZ= -193.8116 YYZZ= -45.9074 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8770 N-N= 3.427800638487D+02 E-N=-1.754049251319D+03 KE= 4.517649215717D+02 Exact polarizability: 84.486 -8.652 55.011 0.000 0.001 22.566 Approx polarizability: 122.241 -33.936 98.665 0.000 0.001 33.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058666 -0.000098221 0.000000803 2 6 0.000337178 -0.002863266 -0.000001706 3 8 -0.000711575 0.001529715 0.000000915 4 8 0.000489155 0.002105620 0.000000558 5 1 -0.000072610 -0.000606294 -0.000000409 6 6 -0.000049296 -0.000119736 -0.000000176 7 1 0.000005621 -0.000059062 -0.000000451 8 1 0.000011753 -0.000038186 -0.000000759 9 6 0.000336044 -0.002810013 0.000005716 10 8 -0.000698608 0.001480596 -0.000002669 11 8 0.000477890 0.002089611 -0.000001836 12 1 -0.000066885 -0.000610763 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863266 RMS 0.000941347 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 342.7800638487 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) = -455.729044687 A.U. after 10 cycles Convg = 0.5258D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21194 -19.20834 -19.15406 -19.15387 -10.33800 Alpha occ. eigenvalues -- -10.33791 -10.23384 -10.23289 -1.11980 -1.11744 Alpha occ. eigenvalues -- -1.02874 -1.02798 -0.82922 -0.71331 -0.62556 Alpha occ. eigenvalues -- -0.60734 -0.52544 -0.51058 -0.48878 -0.48085 Alpha occ. eigenvalues -- -0.46509 -0.45481 -0.41680 -0.41346 -0.40617 Alpha occ. eigenvalues -- -0.33561 -0.33250 -0.30526 -0.30076 -0.28407 Alpha virt. eigenvalues -- -0.09254 0.02775 0.05769 0.07210 0.09356 Alpha virt. eigenvalues -- 0.12104 0.16688 0.20354 0.25682 0.26029 Alpha virt. eigenvalues -- 0.28600 0.28854 0.40898 0.42902 0.49251 Alpha virt. eigenvalues -- 0.49900 0.53461 0.54932 0.61367 0.62185 Alpha virt. eigenvalues -- 0.63300 0.63495 0.64693 0.65546 0.73307 Alpha virt. eigenvalues -- 0.75637 0.76357 0.79860 0.82375 0.85320 Alpha virt. eigenvalues -- 0.87217 0.88334 0.89693 0.91646 0.92350 Alpha virt. eigenvalues -- 0.96949 1.01048 1.01712 1.02802 1.03553 Alpha virt. eigenvalues -- 1.04383 1.07794 1.15747 1.26228 1.26921 Alpha virt. eigenvalues -- 1.32025 1.34244 1.37691 1.38833 1.38964 Alpha virt. eigenvalues -- 1.46785 1.52250 1.54928 1.67372 1.68172 Alpha virt. eigenvalues -- 1.69020 1.71434 1.74768 1.77691 1.77770 Alpha virt. eigenvalues -- 1.79659 1.79937 1.80589 1.87563 1.89831 Alpha virt. eigenvalues -- 1.92552 1.95844 2.01522 2.02638 2.05521 Alpha virt. eigenvalues -- 2.09926 2.21472 2.25003 2.31220 2.37162 Alpha virt. eigenvalues -- 2.40966 2.41544 2.50949 2.62790 2.63408 Alpha virt. eigenvalues -- 2.64620 2.67957 2.68272 2.72395 2.88730 Alpha virt. eigenvalues -- 2.93906 2.97901 2.98991 3.14091 3.14732 Alpha virt. eigenvalues -- 3.80400 3.85064 4.04958 4.15351 4.18325 Alpha virt. eigenvalues -- 4.32397 4.41232 4.51725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214170 0.349848 -0.065467 -0.101602 0.011254 0.418797 2 C 0.349848 4.285389 0.553297 0.289493 -0.008721 -0.006964 3 O -0.065467 0.553297 8.039446 -0.089759 0.010692 0.004980 4 O -0.101602 0.289493 -0.089759 8.241293 0.221057 0.006230 5 H 0.011254 -0.008721 0.010692 0.221057 0.352977 -0.000869 6 C 0.418797 -0.006964 0.004980 0.006230 -0.000869 5.222132 7 H -0.047477 -0.007832 0.000130 0.008635 -0.000335 0.368710 8 H 0.370802 -0.034646 -0.000040 0.002815 -0.000186 -0.046673 9 C -0.006699 0.001352 -0.000069 0.000261 0.000005 0.349775 10 O 0.004996 -0.000069 0.000000 0.000000 0.000000 -0.066399 11 O 0.006432 0.000264 0.000000 0.000000 0.000000 -0.101711 12 H -0.000835 0.000004 0.000000 0.000000 0.000000 0.011084 7 8 9 10 11 12 1 C -0.047477 0.370802 -0.006699 0.004996 0.006432 -0.000835 2 C -0.007832 -0.034646 0.001352 -0.000069 0.000264 0.000004 3 O 0.000130 -0.000040 -0.000069 0.000000 0.000000 0.000000 4 O 0.008635 0.002815 0.000261 0.000000 0.000000 0.000000 5 H -0.000335 -0.000186 0.000005 0.000000 0.000000 0.000000 6 C 0.368710 -0.046673 0.349775 -0.066399 -0.101711 0.011084 7 H 0.521341 0.004121 -0.035945 0.000264 0.002927 -0.000192 8 H 0.004121 0.500741 -0.007521 0.000130 0.008321 -0.000312 9 C -0.035945 -0.007521 4.277076 0.551904 0.297113 -0.008566 10 O 0.000264 0.000130 0.551904 8.055798 -0.089800 0.009989 11 O 0.002927 0.008321 0.297113 -0.089800 8.223202 0.222750 12 H -0.000192 -0.000312 -0.008566 0.009989 0.222750 0.346953 Mulliken atomic charges: 1 1 C -0.154218 2 C 0.578586 3 O -0.453210 4 O -0.578422 5 H 0.414126 6 C -0.159091 7 H 0.185652 8 H 0.202449 9 C 0.581313 10 O -0.466813 11 O -0.569497 12 H 0.419124 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048231 2 C 0.578586 3 O -0.453210 4 O -0.164295 5 H 0.000000 6 C 0.026561 7 H 0.000000 8 H 0.000000 9 C 0.581313 10 O -0.466813 11 O -0.150373 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.119728 2 C 1.160298 3 O -0.717376 4 O -0.685460 5 H 0.294563 6 C -0.129661 7 H 0.065745 8 H 0.077340 9 C 1.170071 10 O -0.737509 11 O -0.680622 12 H 0.302338 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042388 2 C 1.160298 3 O -0.717376 4 O -0.390897 5 H 0.000000 6 C -0.063916 7 H 0.000000 8 H 0.000000 9 C 1.170071 10 O -0.737509 11 O -0.378284 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0416 Y= 0.2642 Z= 0.0000 Tot= 0.2675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5030 YY= -45.9430 ZZ= -43.9444 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9605 YY= -1.4795 ZZ= 0.5191 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3407 YYY= 0.8376 ZZZ= 0.0004 XYY= 0.0075 XXY= 1.3246 XXZ= 0.0007 XZZ= -0.0257 YZZ= 0.1091 YYZ= 0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.2654 YYYY= -230.7287 ZZZZ= -36.4232 XXXY= 199.2281 XXXZ= 0.0000 YYYX= 26.3689 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -226.5491 XXZZ= -193.8116 YYZZ= -45.9074 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8770 N-N= 3.427800638487D+02 E-N=-1.754049250623D+03 KE= 4.517649213892D+02 Exact polarizability: 84.486 -8.652 55.011 0.000 0.001 22.566 Approx polarizability: 122.241 -33.936 98.665 0.000 0.001 33.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051801 0.000135128 0.000000837 2 6 -0.000340411 0.002796069 -0.000001751 3 8 0.000703245 -0.001484795 0.000000928 4 8 -0.000485600 -0.002082298 0.000000578 5 1 0.000069028 0.000609132 -0.000000407 6 6 0.000061139 0.000113671 -0.000000193 7 1 -0.000008975 0.000035259 -0.000000447 8 1 -0.000002827 0.000056090 -0.000000778 9 6 -0.000341540 0.002849262 0.000005701 10 8 0.000716218 -0.001533853 -0.000002581 11 8 -0.000496833 -0.002098365 -0.000001904 12 1 0.000074754 0.000604699 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849262 RMS 0.000939039 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 342.7800638487 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) = -455.728986750 A.U. after 8 cycles Convg = 0.2895D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21013 -19.21013 -19.15396 -19.15396 -10.33795 Alpha occ. eigenvalues -- -10.33795 -10.23378 -10.23294 -1.11901 -1.11820 Alpha occ. eigenvalues -- -1.02846 -1.02828 -0.82922 -0.71329 -0.62551 Alpha occ. eigenvalues -- -0.60739 -0.52543 -0.51056 -0.48876 -0.48084 Alpha occ. eigenvalues -- -0.46504 -0.45483 -0.41671 -0.41356 -0.40622 Alpha occ. eigenvalues -- -0.33527 -0.33285 -0.30526 -0.30075 -0.28407 Alpha virt. eigenvalues -- -0.09254 0.02774 0.05851 0.07133 0.09356 Alpha virt. eigenvalues -- 0.12130 0.16666 0.20354 0.25680 0.26030 Alpha virt. eigenvalues -- 0.28607 0.28843 0.40898 0.42903 0.49224 Alpha virt. eigenvalues -- 0.49930 0.53452 0.54941 0.61369 0.62179 Alpha virt. eigenvalues -- 0.63314 0.63482 0.64697 0.65548 0.73326 Alpha virt. eigenvalues -- 0.75643 0.76342 0.79853 0.82387 0.85313 Alpha virt. eigenvalues -- 0.87225 0.88323 0.89707 0.91643 0.92346 Alpha virt. eigenvalues -- 0.96947 1.01048 1.01724 1.02800 1.03540 Alpha virt. eigenvalues -- 1.04383 1.07790 1.15748 1.26230 1.26921 Alpha virt. eigenvalues -- 1.32026 1.34242 1.37690 1.38843 1.38955 Alpha virt. eigenvalues -- 1.46785 1.52251 1.54929 1.67373 1.68182 Alpha virt. eigenvalues -- 1.69020 1.71425 1.74769 1.77690 1.77771 Alpha virt. eigenvalues -- 1.79658 1.79938 1.80589 1.87563 1.89831 Alpha virt. eigenvalues -- 1.92553 1.95845 2.01522 2.02639 2.05521 Alpha virt. eigenvalues -- 2.09926 2.21472 2.25004 2.31221 2.37169 Alpha virt. eigenvalues -- 2.40960 2.41544 2.50950 2.62790 2.63408 Alpha virt. eigenvalues -- 2.64621 2.67967 2.68266 2.72392 2.88731 Alpha virt. eigenvalues -- 2.93906 2.97902 2.98988 3.14091 3.14732 Alpha virt. eigenvalues -- 3.80404 3.85061 4.04958 4.15352 4.18324 Alpha virt. eigenvalues -- 4.32397 4.41232 4.51725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218195 0.349788 -0.065925 -0.101663 0.011169 0.418741 2 C 0.349788 4.281250 0.552581 0.293308 -0.008649 -0.006824 3 O -0.065925 0.552581 8.047634 -0.089775 0.010336 0.004989 4 O -0.101663 0.293308 -0.089775 8.232244 0.221924 0.006332 5 H 0.011169 -0.008649 0.010336 0.221924 0.349944 -0.000852 6 C 0.418741 -0.006824 0.004989 0.006332 -0.000852 5.218188 7 H -0.047080 -0.007670 0.000130 0.008477 -0.000323 0.369834 8 H 0.369832 -0.035285 0.000110 0.002871 -0.000189 -0.047082 9 C -0.006827 0.001351 -0.000069 0.000262 0.000005 0.349793 10 O 0.004989 -0.000069 0.000000 0.000000 0.000000 -0.065925 11 O 0.006333 0.000262 0.000000 0.000000 0.000000 -0.101657 12 H -0.000852 0.000005 0.000000 0.000000 0.000000 0.011168 7 8 9 10 11 12 1 C -0.047080 0.369832 -0.006827 0.004989 0.006333 -0.000852 2 C -0.007670 -0.035285 0.001351 -0.000069 0.000262 0.000005 3 O 0.000130 0.000110 -0.000069 0.000000 0.000000 0.000000 4 O 0.008477 0.002871 0.000262 0.000000 0.000000 0.000000 5 H -0.000323 -0.000189 0.000005 0.000000 0.000000 0.000000 6 C 0.369834 -0.047082 0.349793 -0.065925 -0.101657 0.011168 7 H 0.510897 0.004120 -0.035282 0.000110 0.002870 -0.000189 8 H 0.004120 0.510905 -0.007671 0.000130 0.008478 -0.000323 9 C -0.035282 -0.007671 4.281238 0.552580 0.293313 -0.008648 10 O 0.000110 0.000130 0.552580 8.047640 -0.089777 0.010336 11 O 0.002870 0.008478 0.293313 -0.089777 8.232231 0.221925 12 H -0.000189 -0.000323 -0.008648 0.010336 0.221925 0.349940 Mulliken atomic charges: 1 1 C -0.156700 2 C 0.579951 3 O -0.460012 4 O -0.573981 5 H 0.416636 6 C -0.156706 7 H 0.194106 8 H 0.194104 9 C 0.579955 10 O -0.460014 11 O -0.573978 12 H 0.416638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037404 2 C 0.579951 3 O -0.460012 4 O -0.157345 5 H 0.000000 6 C 0.037400 7 H 0.000000 8 H 0.000000 9 C 0.579955 10 O -0.460014 11 O -0.157340 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.124738 2 C 1.165246 3 O -0.727460 4 O -0.683091 5 H 0.298463 6 C -0.124720 7 H 0.071577 8 H 0.071571 9 C 1.165237 10 O -0.727464 11 O -0.683091 12 H 0.298469 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053167 2 C 1.165246 3 O -0.727460 4 O -0.384627 5 H 0.000000 6 C -0.053142 7 H 0.000000 8 H 0.000000 9 C 1.165237 10 O -0.727464 11 O -0.384622 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1084 Tot= 0.1084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5028 YY= -45.9422 ZZ= -43.9444 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9603 YY= -1.4790 ZZ= 0.5187 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0023 YYY= 0.0000 ZZZ= -0.1190 XYY= 0.0011 XXY= 0.0009 XXZ= -0.4547 XZZ= 0.0000 YZZ= 0.0001 YYZ= -0.1039 XYZ= 0.0247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.2561 YYYY= -230.7220 ZZZZ= -36.4233 XXXY= 199.2309 XXXZ= 0.0000 YYYX= 26.3688 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -226.5471 XXZZ= -193.8116 YYZZ= -45.9070 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8770 N-N= 3.427800638487D+02 E-N=-1.754049374347D+03 KE= 4.517649184520D+02 Exact polarizability: 84.485 -8.654 55.008 0.000 0.001 22.566 Approx polarizability: 122.242 -33.942 98.660 0.000 0.001 33.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000543 0.000023396 0.000143986 2 6 -0.000004245 -0.000034193 -0.000634584 3 8 -0.000000237 0.000009991 0.000687387 4 8 -0.000001904 0.000020251 0.000715106 5 1 0.000002090 0.000003582 -0.000663011 6 6 0.000001967 -0.000008027 0.000142985 7 1 -0.000000646 -0.000000218 -0.000249165 8 1 0.000003433 -0.000002696 -0.000249476 9 6 -0.000000152 0.000020292 -0.000627147 10 8 0.000004885 -0.000014161 0.000683847 11 8 -0.000005804 -0.000013016 0.000712663 12 1 0.000000070 -0.000005200 -0.000662592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715106 RMS 0.000325011 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. 128 basis functions, 240 primitive gaussians, 128 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7800638487 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 The nuclear repulsion energy is now 342.7800638487 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) = -455.728986770 A.U. after 8 cycles Convg = 0.2874D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 128 NOA= 30 NOB= 30 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 54.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21013 -19.21013 -19.15396 -19.15396 -10.33795 Alpha occ. eigenvalues -- -10.33795 -10.23378 -10.23294 -1.11901 -1.11820 Alpha occ. eigenvalues -- -1.02846 -1.02828 -0.82922 -0.71329 -0.62551 Alpha occ. eigenvalues -- -0.60739 -0.52543 -0.51056 -0.48876 -0.48084 Alpha occ. eigenvalues -- -0.46504 -0.45483 -0.41671 -0.41356 -0.40622 Alpha occ. eigenvalues -- -0.33527 -0.33285 -0.30526 -0.30075 -0.28407 Alpha virt. eigenvalues -- -0.09254 0.02774 0.05851 0.07133 0.09356 Alpha virt. eigenvalues -- 0.12130 0.16666 0.20354 0.25680 0.26030 Alpha virt. eigenvalues -- 0.28607 0.28843 0.40898 0.42903 0.49224 Alpha virt. eigenvalues -- 0.49930 0.53452 0.54941 0.61369 0.62179 Alpha virt. eigenvalues -- 0.63314 0.63482 0.64697 0.65548 0.73326 Alpha virt. eigenvalues -- 0.75643 0.76342 0.79853 0.82387 0.85313 Alpha virt. eigenvalues -- 0.87225 0.88323 0.89707 0.91643 0.92346 Alpha virt. eigenvalues -- 0.96947 1.01048 1.01724 1.02801 1.03540 Alpha virt. eigenvalues -- 1.04383 1.07790 1.15748 1.26230 1.26921 Alpha virt. eigenvalues -- 1.32026 1.34242 1.37690 1.38843 1.38955 Alpha virt. eigenvalues -- 1.46785 1.52251 1.54929 1.67373 1.68182 Alpha virt. eigenvalues -- 1.69020 1.71425 1.74769 1.77690 1.77771 Alpha virt. eigenvalues -- 1.79658 1.79938 1.80589 1.87563 1.89831 Alpha virt. eigenvalues -- 1.92553 1.95845 2.01522 2.02639 2.05521 Alpha virt. eigenvalues -- 2.09926 2.21472 2.25004 2.31221 2.37169 Alpha virt. eigenvalues -- 2.40960 2.41544 2.50950 2.62790 2.63408 Alpha virt. eigenvalues -- 2.64621 2.67967 2.68266 2.72392 2.88731 Alpha virt. eigenvalues -- 2.93906 2.97902 2.98988 3.14091 3.14732 Alpha virt. eigenvalues -- 3.80404 3.85061 4.04958 4.15352 4.18324 Alpha virt. eigenvalues -- 4.32397 4.41232 4.51725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218194 0.349788 -0.065925 -0.101663 0.011169 0.418741 2 C 0.349788 4.281250 0.552581 0.293309 -0.008649 -0.006824 3 O -0.065925 0.552581 8.047635 -0.089775 0.010336 0.004989 4 O -0.101663 0.293309 -0.089775 8.232243 0.221924 0.006333 5 H 0.011169 -0.008649 0.010336 0.221924 0.349944 -0.000852 6 C 0.418741 -0.006824 0.004989 0.006333 -0.000852 5.218190 7 H -0.047080 -0.007670 0.000130 0.008477 -0.000323 0.369834 8 H 0.369832 -0.035285 0.000110 0.002871 -0.000189 -0.047082 9 C -0.006827 0.001351 -0.000069 0.000262 0.000005 0.349793 10 O 0.004989 -0.000069 0.000000 0.000000 0.000000 -0.065925 11 O 0.006333 0.000262 0.000000 0.000000 0.000000 -0.101657 12 H -0.000852 0.000005 0.000000 0.000000 0.000000 0.011168 7 8 9 10 11 12 1 C -0.047080 0.369832 -0.006827 0.004989 0.006333 -0.000852 2 C -0.007670 -0.035285 0.001351 -0.000069 0.000262 0.000005 3 O 0.000130 0.000110 -0.000069 0.000000 0.000000 0.000000 4 O 0.008477 0.002871 0.000262 0.000000 0.000000 0.000000 5 H -0.000323 -0.000189 0.000005 0.000000 0.000000 0.000000 6 C 0.369834 -0.047082 0.349793 -0.065925 -0.101657 0.011168 7 H 0.510899 0.004120 -0.035282 0.000110 0.002870 -0.000189 8 H 0.004120 0.510904 -0.007671 0.000130 0.008478 -0.000323 9 C -0.035282 -0.007671 4.281240 0.552580 0.293313 -0.008648 10 O 0.000110 0.000130 0.552580 8.047639 -0.089777 0.010336 11 O 0.002870 0.008478 0.293313 -0.089777 8.232232 0.221925 12 H -0.000189 -0.000323 -0.008648 0.010336 0.221925 0.349940 Mulliken atomic charges: 1 1 C -0.156699 2 C 0.579951 3 O -0.460012 4 O -0.573980 5 H 0.416636 6 C -0.156708 7 H 0.194106 8 H 0.194105 9 C 0.579954 10 O -0.460013 11 O -0.573978 12 H 0.416638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037406 2 C 0.579951 3 O -0.460012 4 O -0.157345 5 H 0.000000 6 C 0.037398 7 H 0.000000 8 H 0.000000 9 C 0.579954 10 O -0.460013 11 O -0.157340 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.124737 2 C 1.165246 3 O -0.727460 4 O -0.683090 5 H 0.298463 6 C -0.124721 7 H 0.071577 8 H 0.071572 9 C 1.165236 10 O -0.727463 11 O -0.683091 12 H 0.298470 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053165 2 C 1.165246 3 O -0.727460 4 O -0.384627 5 H 0.000000 6 C -0.053144 7 H 0.000000 8 H 0.000000 9 C 1.165236 10 O -0.727463 11 O -0.384622 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1240.6139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1084 Tot= 0.1084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5028 YY= -45.9422 ZZ= -43.9444 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9603 YY= -1.4790 ZZ= 0.5187 XY= 13.5542 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0001 ZZZ= 0.1197 XYY= 0.0011 XXY= 0.0009 XXZ= 0.4562 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.1044 XYZ= -0.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1063.2558 YYYY= -230.7220 ZZZZ= -36.4233 XXXY= 199.2309 XXXZ= 0.0000 YYYX= 26.3688 YYYZ= 0.0009 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -226.5471 XXZZ= -193.8116 YYZZ= -45.9070 XXYZ= 0.0021 YYXZ= 0.0005 ZZXY= 0.8770 N-N= 3.427800638487D+02 E-N=-1.754049375676D+03 KE= 4.517649184614D+02 Exact polarizability: 84.485 -8.654 55.008 0.000 0.001 22.566 Approx polarizability: 122.242 -33.942 98.660 0.000 0.001 33.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000527 0.000023446 -0.000142343 2 6 -0.000004266 -0.000034290 0.000631127 3 8 -0.000000227 0.000010002 -0.000685545 4 8 -0.000001894 0.000020321 -0.000713971 5 1 0.000002088 0.000003576 0.000662196 6 6 0.000001943 -0.000007972 -0.000143359 7 1 -0.000000653 -0.000000256 0.000248268 8 1 0.000003439 -0.000002728 0.000247938 9 6 -0.000000069 0.000020242 0.000638564 10 8 0.000004859 -0.000014168 -0.000689096 11 8 -0.000005785 -0.000012987 -0.000716403 12 1 0.000000038 -0.000005185 0.000662624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716403 RMS 0.000325688 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= 3.7828452448D-04 Isotropic polarizability= 54.02 Bohr**3. 1 2 3 1 0.844978D+02 2 -0.865385D+01 0.550086D+02 3 -0.755240D-04 0.657990D-03 0.225655D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.9311288672D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 1.9053189578D-03 Max difference in off-diagonal hyperpolarizabilities= 4.0930599080D-06 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.153713D-01 K= 2 block: 1 2 1 0.585838D-02 2 0.470482D-02 -0.963753D-03 K= 3 block: 1 2 3 1 0.350662D-02 2 0.189623D-02 -0.990959D-05 3 0.000000D+00 -0.279706D-05 -0.102719D-02 Full mass-weighted force constant matrix: Low frequencies --- -13.3798 -8.5478 -0.0015 -0.0014 -0.0012 1.4918 Low frequencies --- 47.0818 129.5982 134.6969 Diagonal vibrational polarizability: 17.9596594 15.6115053 52.6308578 Diagonal vibrational hyperpolarizability: 0.0039570 0.0008464 -0.0088828 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 -- 47.0818 129.5687 134.6969 Red. masses -- 13.4769 2.6018 7.5191 Frc consts -- 0.0176 0.0257 0.0804 IR Inten -- 2.7019 0.0000 3.0631 Raman Activ -- 0.0000 3.9144 0.0000 Depolar (P) -- 0.7488 0.7500 0.7497 Depolar (U) -- 0.8564 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.23 0.07 -0.27 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.06 0.02 -0.03 0.00 3 8 0.00 0.00 0.47 0.00 0.00 -0.10 0.22 0.18 0.00 4 8 0.00 0.00 -0.44 0.00 0.00 0.05 -0.28 0.04 0.00 5 1 0.00 0.00 -0.29 0.00 0.00 -0.14 -0.30 0.26 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 -0.23 0.07 -0.27 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 -0.64 0.16 -0.29 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.64 0.16 -0.29 0.00 9 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.02 -0.03 0.00 10 8 0.00 0.00 0.47 0.00 0.00 0.10 0.22 0.18 0.00 11 8 0.00 0.00 -0.44 0.00 0.00 -0.05 -0.28 0.04 0.00 12 1 0.00 0.00 -0.29 0.00 0.00 0.14 -0.30 0.26 0.00 4 5 6 A A A Frequencies -- 141.5605 261.9926 405.8707 Red. masses -- 5.2404 7.3075 14.0427 Frc consts -- 0.0619 0.2955 1.3629 IR Inten -- 0.0345 0.0000 0.0000 Raman Activ -- 0.0000 2.0080 2.6418 Depolar (P) -- 0.7499 0.3485 0.4524 Depolar (U) -- 0.8571 0.5169 0.6230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.36 0.10 0.10 0.00 0.00 -0.07 0.00 2 6 0.00 0.00 -0.05 0.16 0.12 0.00 0.22 -0.23 0.00 3 8 0.00 0.00 0.14 0.06 0.01 0.00 0.55 0.09 0.00 4 8 0.00 0.00 0.16 0.40 0.07 0.00 -0.04 -0.21 0.00 5 1 0.00 0.00 0.44 0.42 -0.14 0.00 -0.06 -0.02 0.00 6 6 0.00 0.00 -0.36 -0.10 -0.10 0.00 0.00 0.07 0.00 7 1 0.00 0.00 -0.36 -0.27 -0.06 0.00 0.18 0.04 0.00 8 1 0.00 0.00 -0.36 0.27 0.06 0.00 -0.18 -0.04 0.00 9 6 0.00 0.00 -0.05 -0.16 -0.12 0.00 -0.22 0.23 0.00 10 8 0.00 0.00 0.14 -0.06 -0.01 0.00 -0.55 -0.09 0.00 11 8 0.00 0.00 0.16 -0.40 -0.07 0.00 0.04 0.21 0.00 12 1 0.00 0.00 0.44 -0.42 0.14 0.00 0.06 0.02 0.00 7 8 9 A A A Frequencies -- 540.2714 565.3107 599.7642 Red. masses -- 5.0013 1.4202 4.5487 Frc consts -- 0.8601 0.2674 0.9641 IR Inten -- 35.8599 0.0000 94.7959 Raman Activ -- 0.0000 5.7315 0.0000 Depolar (P) -- 0.4593 0.7500 0.5741 Depolar (U) -- 0.6295 0.8571 0.7295 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.28 0.00 0.00 0.00 0.00 -0.19 0.06 0.00 2 6 0.10 -0.10 0.00 0.00 0.00 0.13 -0.09 -0.06 0.00 3 8 0.11 -0.10 0.00 0.00 0.00 -0.03 0.14 0.18 0.00 4 8 -0.18 -0.07 0.00 0.00 0.00 0.00 0.08 -0.15 0.00 5 1 -0.21 0.31 0.00 0.00 0.00 -0.61 0.11 -0.49 0.00 6 6 0.02 0.28 0.00 0.00 0.00 0.00 -0.19 0.06 0.00 7 1 -0.28 0.34 0.00 0.00 0.00 0.33 -0.33 0.09 0.00 8 1 -0.28 0.34 0.00 0.00 0.00 -0.33 -0.33 0.09 0.00 9 6 0.10 -0.10 0.00 0.00 0.00 -0.13 -0.09 -0.06 0.00 10 8 0.11 -0.10 0.00 0.00 0.00 0.03 0.14 0.18 0.00 11 8 -0.18 -0.07 0.00 0.00 0.00 0.00 0.08 -0.15 0.00 12 1 -0.21 0.31 0.00 0.00 0.00 0.61 0.11 -0.49 0.00 10 11 12 A A A Frequencies -- 602.6183 649.3249 670.7611 Red. masses -- 1.1608 3.6102 1.9729 Frc consts -- 0.2484 0.8968 0.5230 IR Inten -- 210.6207 0.0000 0.0000 Raman Activ -- 0.0000 5.1961 8.3880 Depolar (P) -- 0.7493 0.2001 0.7500 Depolar (U) -- 0.8567 0.3334 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.11 -0.09 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 -0.05 -0.17 0.00 0.00 0.00 0.00 -0.16 3 8 0.00 0.00 -0.01 -0.02 0.19 0.00 0.00 0.00 0.06 4 8 0.00 0.00 -0.04 0.09 -0.08 0.00 0.00 0.00 0.09 5 1 0.00 0.00 0.70 0.14 -0.57 0.00 0.00 0.00 -0.61 6 6 0.00 0.00 0.05 0.11 0.09 0.00 0.00 0.00 0.06 7 1 0.00 0.00 0.05 0.24 0.06 0.00 0.00 0.00 -0.30 8 1 0.00 0.00 0.05 -0.24 -0.06 0.00 0.00 0.00 0.30 9 6 0.00 0.00 -0.05 0.17 0.00 0.00 0.00 0.00 0.16 10 8 0.00 0.00 -0.01 0.02 -0.19 0.00 0.00 0.00 -0.06 11 8 0.00 0.00 -0.04 -0.09 0.08 0.00 0.00 0.00 -0.09 12 1 0.00 0.00 0.70 -0.14 0.57 0.00 0.00 0.00 0.61 13 14 15 A A A Frequencies -- 786.9785 917.6912 922.3882 Red. masses -- 7.8482 4.9043 4.0922 Frc consts -- 2.8638 2.4334 2.0513 IR Inten -- 76.2303 9.4233 0.0000 Raman Activ -- 0.0000 0.0000 6.8594 Depolar (P) -- 0.7498 0.6768 0.5912 Depolar (U) -- 0.8570 0.8073 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.16 0.27 0.08 0.00 -0.17 -0.19 0.00 2 6 0.00 0.00 0.49 -0.09 0.06 0.00 0.02 -0.06 0.00 3 8 0.00 0.00 -0.14 -0.10 0.11 0.00 0.04 -0.07 0.00 4 8 0.00 0.00 -0.13 -0.06 -0.19 0.00 0.06 0.21 0.00 5 1 0.00 0.00 0.41 -0.04 -0.39 0.00 0.06 0.20 0.00 6 6 0.00 0.00 -0.16 0.27 0.08 0.00 0.17 0.19 0.00 7 1 0.00 0.00 -0.19 0.43 0.06 0.00 0.57 0.11 0.00 8 1 0.00 0.00 -0.19 0.43 0.06 0.00 -0.57 -0.11 0.00 9 6 0.00 0.00 0.49 -0.09 0.06 0.00 -0.02 0.06 0.00 10 8 0.00 0.00 -0.14 -0.10 0.11 0.00 -0.04 0.07 0.00 11 8 0.00 0.00 -0.13 -0.06 -0.19 0.00 -0.06 -0.21 0.00 12 1 0.00 0.00 0.41 -0.04 -0.39 0.00 -0.06 -0.20 0.00 16 17 18 A A A Frequencies -- 922.9164 1036.7428 1178.1189 Red. masses -- 2.3293 1.0883 2.0855 Frc consts -- 1.1690 0.6892 1.7054 IR Inten -- 0.0000 34.4631 534.4258 Raman Activ -- 11.2355 0.0000 0.0000 Depolar (P) -- 0.7500 0.7171 0.4114 Depolar (U) -- 0.8571 0.8352 0.5830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.06 0.09 0.01 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.00 -0.08 -0.09 0.00 3 8 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.00 4 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 0.13 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.06 -0.61 0.00 6 6 0.00 0.00 -0.20 0.00 0.00 0.06 0.09 0.01 0.00 7 1 0.00 0.00 0.66 0.00 0.00 -0.70 -0.27 0.09 0.00 8 1 0.00 0.00 -0.66 0.00 0.00 -0.70 -0.27 0.09 0.00 9 6 0.00 0.00 0.13 0.00 0.00 0.00 -0.08 -0.09 0.00 10 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 -0.03 0.00 11 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 0.13 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.00 0.06 -0.61 0.00 19 20 21 A A A Frequencies -- 1224.3593 1280.5023 1327.0561 Red. masses -- 1.7406 1.3019 1.3769 Frc consts -- 1.5374 1.2577 1.4287 IR Inten -- 0.0000 34.8129 0.0000 Raman Activ -- 43.7078 0.0000 12.8797 Depolar (P) -- 0.3754 0.4272 0.2540 Depolar (U) -- 0.5459 0.5986 0.4051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 -0.06 0.05 0.00 -0.02 -0.13 0.00 2 6 0.05 0.07 0.00 -0.03 -0.03 0.00 0.00 0.01 0.00 3 8 -0.05 0.05 0.00 0.04 -0.03 0.00 0.00 -0.01 0.00 4 8 0.04 -0.10 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 5 1 -0.05 0.66 0.00 0.01 -0.15 0.00 0.00 0.05 0.00 6 6 0.05 0.04 0.00 -0.06 0.05 0.00 0.02 0.13 0.00 7 1 0.19 0.01 0.00 0.67 -0.10 0.00 -0.64 0.28 0.00 8 1 -0.19 -0.01 0.00 0.67 -0.10 0.00 0.64 -0.28 0.00 9 6 -0.05 -0.07 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 10 8 0.05 -0.05 0.00 0.04 -0.03 0.00 0.00 0.01 0.00 11 8 -0.04 0.10 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 12 1 0.05 -0.66 0.00 0.01 -0.15 0.00 0.00 -0.05 0.00 22 23 24 A A A Frequencies -- 1387.2271 1407.2471 1705.9475 Red. masses -- 2.6491 3.2040 7.1107 Frc consts -- 3.0037 3.7383 12.1925 IR Inten -- 151.0765 0.0000 0.0000 Raman Activ -- 0.0000 15.5086 82.0577 Depolar (P) -- 0.6433 0.3222 0.3213 Depolar (U) -- 0.7829 0.4874 0.4864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 0.04 0.09 0.00 0.43 -0.26 0.00 2 6 0.15 0.19 0.00 -0.18 -0.22 0.00 0.05 -0.09 0.00 3 8 0.01 -0.06 0.00 0.01 0.05 0.00 -0.09 0.07 0.00 4 8 -0.07 -0.02 0.00 0.07 0.04 0.00 0.00 0.01 0.00 5 1 0.02 -0.65 0.00 -0.01 0.59 0.00 0.00 -0.01 0.00 6 6 -0.07 -0.02 0.00 -0.04 -0.09 0.00 -0.43 0.26 0.00 7 1 -0.06 -0.02 0.00 -0.23 -0.06 0.00 0.46 0.14 0.00 8 1 -0.06 -0.02 0.00 0.23 0.06 0.00 -0.46 -0.14 0.00 9 6 0.15 0.19 0.00 0.18 0.22 0.00 -0.05 0.09 0.00 10 8 0.01 -0.06 0.00 -0.01 -0.05 0.00 0.09 -0.07 0.00 11 8 -0.07 -0.02 0.00 -0.07 -0.04 0.00 0.00 -0.01 0.00 12 1 0.02 -0.65 0.00 0.01 -0.59 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1826.2725 1830.6750 3238.9599 Red. masses -- 9.6820 9.1122 1.0975 Frc consts -- 19.0260 17.9926 6.7835 IR Inten -- 618.4825 0.0003 0.0000 Raman Activ -- 0.0001 218.5002 91.7353 Depolar (P) -- 0.3034 0.3016 0.2832 Depolar (U) -- 0.4655 0.4634 0.4414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 0.14 -0.08 0.00 0.01 0.06 0.00 2 6 0.39 -0.32 0.00 -0.37 0.30 0.00 0.00 0.00 0.00 3 8 -0.23 0.21 0.00 0.21 -0.19 0.00 0.00 0.00 0.00 4 8 -0.03 0.04 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 5 1 0.03 -0.34 0.00 -0.02 0.31 0.00 0.00 0.00 0.00 6 6 -0.06 0.02 0.00 -0.14 0.08 0.00 -0.01 -0.06 0.00 7 1 0.15 -0.05 0.00 0.25 0.00 0.00 0.14 0.69 0.00 8 1 0.15 -0.05 0.00 -0.25 0.00 0.00 -0.15 -0.69 0.00 9 6 0.39 -0.32 0.00 0.37 -0.30 0.00 0.00 0.00 0.00 10 8 -0.23 0.21 0.00 -0.21 0.20 0.00 0.00 0.00 0.00 11 8 -0.03 0.04 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 12 1 0.03 -0.34 0.00 0.02 -0.31 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3244.4581 3700.7662 3701.0859 Red. masses -- 1.0860 1.0642 1.0643 Frc consts -- 6.7357 8.5876 8.5899 IR Inten -- 0.4294 147.7201 0.4629 Raman Activ -- 0.0018 0.7820 249.7281 Depolar (P) -- 0.2833 0.3212 0.3212 Depolar (U) -- 0.4416 0.4862 0.4862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.04 -0.01 0.00 5 1 0.00 0.00 0.00 0.74 0.09 0.00 0.66 0.08 0.00 6 6 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 12 1 0.00 0.00 0.00 0.66 0.08 0.00 -0.74 -0.09 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 116.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 319.833241863.117302182.95054 X 0.99986 0.01683 0.00000 Y -0.01683 0.99986 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27081 0.04649 0.03968 Rotational constants (GHZ): 5.64276 0.96867 0.82674 Zero-point vibrational energy 217649.9 (Joules/Mol) 52.01956 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.74 186.42 193.80 203.67 376.95 (Kelvin) 583.96 777.33 813.36 862.93 867.03 934.23 965.07 1132.29 1320.35 1327.11 1327.87 1491.64 1695.05 1761.58 1842.36 1909.34 1995.91 2024.71 2454.47 2627.60 2633.93 4660.14 4668.05 5324.57 5325.03 Zero-point correction= 0.082898 (Hartree/Particle) Thermal correction to Energy= 0.090647 Thermal correction to Enthalpy= 0.091591 Thermal correction to Gibbs Free Energy= 0.049537 Sum of electronic and zero-point Energies= -455.646048 Sum of electronic and thermal Energies= -455.638299 Sum of electronic and thermal Enthalpies= -455.637355 Sum of electronic and thermal Free Energies= -455.679410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.882 26.460 88.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.161 Rotational 0.889 2.981 28.655 Vibrational 55.104 20.499 19.695 Vibration 1 0.595 1.979 4.936 Vibration 2 0.612 1.924 2.952 Vibration 3 0.613 1.919 2.878 Vibration 4 0.615 1.912 2.783 Vibration 5 0.669 1.742 1.648 Vibration 6 0.771 1.457 0.941 Vibration 7 0.895 1.161 0.565 Vibration 8 0.921 1.106 0.513 Vibration 9 0.958 1.032 0.450 Vibration 10 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.163927D-22 -22.785349 -52.465206 Total V=0 0.221418D+16 15.345212 35.333657 Vib (Bot) 0.817517D-36 -36.087503 -83.094547 Vib (Bot) 1 0.439193D+01 0.642655 1.479769 Vib (Bot) 2 0.157358D+01 0.196890 0.453356 Vib (Bot) 3 0.151170D+01 0.179465 0.413235 Vib (Bot) 4 0.143578D+01 0.157088 0.361708 Vib (Bot) 5 0.740635D+00 -0.130396 -0.300248 Vib (Bot) 6 0.437251D+00 -0.359270 -0.827249 Vib (Bot) 7 0.293175D+00 -0.532872 -1.226984 Vib (Bot) 8 0.273509D+00 -0.563028 -1.296421 Vib (Bot) 9 0.249024D+00 -0.603758 -1.390204 Vib (Bot) 10 0.247117D+00 -0.607097 -1.397891 Vib (V=0) 0.110423D+03 2.043058 4.704316 Vib (V=0) 1 0.492030D+01 0.691992 1.593370 Vib (V=0) 2 0.215111D+01 0.332663 0.765985 Vib (V=0) 3 0.209224D+01 0.320612 0.738236 Vib (V=0) 4 0.202035D+01 0.305427 0.703271 Vib (V=0) 5 0.139361D+01 0.144141 0.331898 Vib (V=0) 6 0.116422D+01 0.066035 0.152051 Vib (V=0) 7 0.107961D+01 0.033268 0.076603 Vib (V=0) 8 0.106992D+01 0.029351 0.067583 Vib (V=0) 9 0.105858D+01 0.024724 0.056930 Vib (V=0) 10 0.105773D+01 0.024376 0.056129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491138D+08 7.691204 17.709651 Rotational 0.408273D+06 5.610950 12.919690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000459 -0.000022407 -0.000001159 2 6 -0.000004314 0.000032881 0.000002262 3 8 0.000000742 -0.000009072 -0.000001064 4 8 -0.000001669 -0.000020318 -0.000000854 5 1 0.000002039 -0.000003575 0.000000334 6 6 0.000002074 0.000007005 0.000000269 7 1 -0.000000537 -0.000000419 0.000000448 8 1 0.000003326 0.000003361 0.000000786 9 6 -0.000000139 -0.000018867 -0.000005989 10 8 0.000003904 0.000013235 0.000002784 11 8 -0.000005987 0.000012987 0.000002124 12 1 0.000000103 0.000005189 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032881 RMS 0.000009173 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000000( 1) -0.000022( 13) -0.000001( 25) 2 C -0.000004( 2) 0.000033( 14) 0.000002( 26) 3 O 0.000001( 3) -0.000009( 15) -0.000001( 27) 4 O -0.000002( 4) -0.000020( 16) -0.000001( 28) 5 H 0.000002( 5) -0.000004( 17) 0.000000( 29) 6 C 0.000002( 6) 0.000007( 18) 0.000000( 30) 7 H -0.000001( 7) 0.000000( 19) 0.000000( 31) 8 H 0.000003( 8) 0.000003( 20) 0.000001( 32) 9 C 0.000000( 9) -0.000019( 21) -0.000006( 33) 10 O 0.000004( 10) 0.000013( 22) 0.000003( 34) 11 O -0.000006( 11) 0.000013( 23) 0.000002( 35) 12 H 0.000000( 12) 0.000005( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000032881 RMS 0.000009173 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 --- 0.00112 0.00230 0.00393 0.00499 0.01757 Eigenvalues --- 0.02027 0.02821 0.04328 0.04964 0.05734 Eigenvalues --- 0.06808 0.07875 0.09775 0.11855 0.12149 Eigenvalues --- 0.20309 0.28965 0.29301 0.29840 0.43055 Eigenvalues --- 0.52276 0.67812 0.68310 0.85453 0.96553 Eigenvalues --- 1.02485 1.08279 1.44911 1.66627 1.66986 Angle between quadratic step and forces= 77.91 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000004 -0.000002 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91910 0.00000 0.00000 0.00000 0.00000 -0.91911 Y1 -0.87006 -0.00002 0.00000 -0.00008 -0.00008 -0.87013 Z1 -0.00373 0.00000 0.00000 0.00001 0.00000 -0.00372 X2 -3.65402 0.00000 0.00000 0.00001 0.00001 -3.65402 Y2 -0.26096 0.00003 0.00000 0.00005 0.00006 -0.26090 Z2 0.03285 0.00000 0.00000 0.00002 0.00001 0.03287 X3 -5.30580 0.00000 0.00000 -0.00001 -0.00002 -5.30582 Y3 -1.85112 -0.00001 0.00000 0.00005 0.00007 -1.85106 Z3 0.02582 0.00000 0.00000 -0.00003 -0.00004 0.02579 X4 -4.14087 0.00000 0.00000 0.00005 0.00005 -4.14082 Y4 2.25410 -0.00002 0.00000 0.00000 0.00001 2.25411 Z4 0.07518 0.00000 0.00000 0.00006 0.00005 0.07524 X5 -5.97622 0.00000 0.00000 0.00005 0.00006 -5.97616 Y5 2.41687 0.00000 0.00000 -0.00001 0.00001 2.41687 Z5 0.09607 0.00000 0.00000 0.00006 0.00006 0.09613 X6 0.91912 0.00000 0.00000 -0.00001 -0.00001 0.91910 Y6 0.87019 0.00001 0.00000 -0.00005 -0.00005 0.87015 Z6 0.00384 0.00000 0.00000 -0.00012 -0.00012 0.00372 X7 0.49901 0.00000 0.00000 -0.00004 -0.00004 0.49897 Y7 2.87570 0.00000 0.00000 -0.00006 -0.00005 2.87565 Z7 0.03803 0.00000 0.00000 -0.00020 -0.00020 0.03783 X8 -0.49898 0.00000 0.00000 0.00001 0.00000 -0.49898 Y8 -2.87557 0.00000 0.00000 -0.00007 -0.00007 -2.87564 Z8 -0.03795 0.00000 0.00000 0.00012 0.00012 -0.03783 X9 3.65403 0.00000 0.00000 -0.00001 -0.00001 3.65401 Y9 0.26093 -0.00002 0.00000 -0.00002 -0.00002 0.26091 Z9 -0.03282 -0.00001 0.00000 -0.00005 -0.00005 -0.03287 X10 5.30585 0.00000 0.00000 -0.00004 -0.00004 5.30582 Y10 1.85105 0.00001 0.00000 0.00003 0.00002 1.85107 Z10 -0.02589 0.00000 0.00000 0.00010 0.00010 -0.02579 X11 4.14082 -0.00001 0.00000 0.00001 0.00000 4.14082 Y11 -2.25412 0.00001 0.00000 0.00002 0.00002 -2.25410 Z11 -0.07521 0.00000 0.00000 -0.00003 -0.00003 -0.07524 X12 5.97615 0.00000 0.00000 0.00001 0.00001 5.97616 Y12 -2.41694 0.00001 0.00000 0.00009 0.00008 -2.41686 Z12 -0.09621 0.00000 0.00000 0.00008 0.00008 -0.09613 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.918761D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H4O4|PCUSER|09-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Fumaric acid||0,1|C,-0.4863689105 ,-0.4604139745,-0.0019723549|C,-1.9336258034,-0.1380915612,0.017384568 2|O,-2.8077103953,-0.9795727551,0.0136641432|O,-2.1912555556,1.1928204 477,0.0397854075|H,-3.1624791483,1.2789508283,0.0508354679|C,0.4863758 524,0.4604862511,0.0020311682|H,0.2640658756,1.5217560709,0.020123478| H,-0.2640488009,-1.5216860592,-0.0200823192|C,1.9336271425,0.13807908, -0.0173689108|O,2.8077368875,0.9795319021,-0.0137003325|O,2.1912253042 ,-1.1928281605,-0.0398003459|H,3.1624424597,-1.2789910853,-0.050914429 1||Version=x86-Win32-G03RevB.04|State=1-A|HF=-455.7289465|RMSD=9.780e- 009|RMSF=9.173e-006|Dipole=-0.0000067,0.0000002,-0.0000053|DipoleDeriv =-0.3603646,-0.0307045,0.002405,0.0566975,0.0617557,0.0014883,0.003694 ,0.0023654,-0.0757624,1.6638792,0.1800035,-0.0106821,-0.3087396,1.4966 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Job cpu time: 0 days 0 hours 34 minutes 54.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 04:24:45 2011.