Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------- Aniline ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46745 -0.81322 0.03798 C 0.93741 -0.79371 0.01184 C 1.62632 0.41608 -0.0381 C 0.93719 1.63044 -0.06424 C -0.459 1.61473 -0.03826 C -1.15766 0.41054 0.01168 H 1.48542 -1.7335 0.03617 H 2.71333 0.40665 -0.05929 H 1.47801 2.57132 -0.10479 H -1.01424 2.54928 -0.05958 H -2.24556 0.41108 0.03589 N -1.16317 -2.02357 0.14828 H -2.11174 -1.99842 -0.20598 H -0.66395 -2.83061 -0.20582 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 -0.467449 -0.813223 0.037982 2 6 0 0.937411 -0.793713 0.011845 3 6 0 1.626323 0.416080 -0.038102 4 6 0 0.937190 1.630442 -0.064244 5 6 0 -0.458996 1.614733 -0.038263 6 6 0 -1.157661 0.410544 0.011684 7 1 0 1.485420 -1.733504 0.036172 8 1 0 2.713330 0.406651 -0.059290 9 1 0 1.478015 2.571318 -0.104786 10 1 0 -1.014240 2.549276 -0.059577 11 1 0 -2.245561 0.411085 0.035889 12 7 0 -1.163169 -2.023568 0.148284 13 1 0 -2.111738 -1.998422 -0.205984 14 1 0 -0.663955 -2.830608 -0.205825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405238 0.000000 3 C 2.429168 1.393089 0.000000 4 C 2.820454 2.425349 1.396518 0.000000 5 C 2.429167 2.784434 2.405270 1.396516 0.000000 6 C 1.405237 2.416518 2.784435 2.425349 1.393090 7 H 2.158846 1.088169 2.155478 3.409805 3.872594 8 H 3.408065 2.144720 1.087254 2.156933 3.394636 9 H 3.906447 3.410174 2.161363 1.085994 2.161363 10 H 3.408064 3.871643 3.394637 2.156933 1.087254 11 H 2.158846 3.403443 3.872595 3.409804 2.155478 12 N 1.400403 2.437949 3.710511 4.220008 3.710511 13 H 2.041544 3.285739 4.453213 4.741804 3.976754 14 H 2.041543 2.600133 3.976744 4.741801 4.453217 6 7 8 9 10 6 C 0.000000 7 H 3.403442 0.000000 8 H 3.871644 2.469239 0.000000 9 H 3.410176 4.307135 2.492760 0.000000 10 H 2.144720 4.959806 4.299490 2.492762 0.000000 11 H 1.088169 4.303427 4.959806 4.307136 2.469237 12 N 2.437948 2.666783 4.579989 5.305928 4.579988 13 H 2.600146 3.615020 5.393253 5.811978 4.680544 14 H 3.285745 2.425286 4.680531 5.811974 5.393259 11 12 13 14 11 H 0.000000 12 N 2.666784 0.000000 13 H 2.425311 1.012878 0.000000 14 H 3.615034 1.012878 1.669913 0.000000 Stoichiometry C6H7N Framework group C1[X(C6H7N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938712 -0.000002 -0.010102 2 6 0 -0.221233 1.208259 -0.005194 3 6 0 1.171818 1.202636 0.003376 4 6 0 1.881681 0.000000 0.008353 5 6 0 1.171821 -1.202634 0.003376 6 6 0 -0.221232 -1.208260 -0.005196 7 1 0 -0.763397 2.151712 -0.013357 8 1 0 1.705742 2.149746 0.008769 9 1 0 2.967643 0.000003 0.016641 10 1 0 1.705744 -2.149744 0.008768 11 1 0 -0.763392 -2.151715 -0.013363 12 7 0 -2.337425 -0.000003 -0.078887 13 1 0 -2.777616 -0.834948 0.288563 14 1 0 -2.777612 0.834965 0.288516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6124853 2.5861690 1.7734195 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.773908663910 -0.000003066927 -0.019090320658 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 -1.773908663910 -0.000003066927 -0.019090320658 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 -1.773908663910 -0.000003066927 -0.019090320658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.773908663910 -0.000003066927 -0.019090320658 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.418069200409 2.283277971984 -0.009815614213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.418069200409 2.283277971984 -0.009815614213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.418069200409 2.283277971984 -0.009815614213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.418069200409 2.283277971984 -0.009815614213 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.214415621530 2.272652593332 0.006379704605 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.214415621530 2.272652593332 0.006379704605 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.214415621530 2.272652593332 0.006379704605 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.214415621530 2.272652593332 0.006379704605 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.555862162822 0.000000000000 0.015784490630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 3.555862162822 0.000000000000 0.015784490630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 3.555862162822 0.000000000000 0.015784490630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.555862162822 0.000000000000 0.015784490630 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.214420006742 -2.272649242670 0.006378884526 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.214420006742 -2.272649242670 0.006378884526 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.214420006742 -2.272649242670 0.006378884526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.214420006742 -2.272649242670 0.006378884526 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.418067162344 -2.283280171625 -0.009819298286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.418067162344 -2.283280171625 -0.009819298286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.418067162344 -2.283280171625 -0.009819298286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.418067162344 -2.283280171625 -0.009819298286 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.442611299876 4.066146198299 -0.025241228221 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.442611299876 4.066146198299 -0.025241228221 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.223384705410 4.062431003169 0.016571578367 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.223384705410 4.062431003169 0.016571578367 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.608033235175 0.000004959590 0.031446018424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.608033235175 0.000004959590 0.031446018424 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 3.223389216701 -4.062428149458 0.016569210754 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 3.223389216701 -4.062428149458 0.016569210754 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.442602627720 -4.066151758937 -0.025252733562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.442602627720 -4.066151758937 -0.025252733562 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 35 S 6 bf 101 - 101 -4.417092800096 -0.000004735214 -0.149074473751 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 36 SP 3 bf 102 - 105 -4.417092800096 -0.000004735214 -0.149074473751 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 37 SP 1 bf 106 - 109 -4.417092800096 -0.000004735214 -0.149074473751 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 38 D 1 bf 110 - 115 -4.417092800096 -0.000004735214 -0.149074473751 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.248933410342 -1.577822633862 0.545305787110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.248933410342 -1.577822633862 0.545305787110 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -5.248926805257 1.577856021349 0.545215603768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -5.248926805257 1.577856021349 0.545215603768 0.1612777588D+00 0.1000000000D+01 There are 119 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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) = -287.601760725 A.U. after 13 cycles Convg = 0.4780D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 29 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.09D-15 Conv= 1.00D-12. Inverted reduced A of dimension 242 with in-core refinement. Isotropic polarizability for W= 0.000000 64.07 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) 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) The electronic state is 1-A. 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0.00006 0.00032 118 14 H 1S 0.00266 0.00021 0.00192 0.00067 0.00259 119 2S 0.00103 0.00123 0.00029 0.00006 0.00032 116 117 118 119 116 13 H 1S 0.20687 117 2S 0.07159 0.07256 118 14 H 1S -0.00115 -0.00823 0.20687 119 2S -0.00823 -0.01379 0.07159 0.07256 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.72153 3 2PX 0.69299 4 2PY 0.79040 5 2PZ 0.56812 6 3S 0.38339 7 3PX 0.05239 8 3PY 0.10480 9 3PZ 0.36677 10 4XX 0.00820 11 4YY 0.00221 12 4ZZ -0.02578 13 4XY 0.01552 14 4XZ 0.01425 15 4YZ 0.00646 16 2 C 1S 1.99183 17 2S 0.70359 18 2PX 0.75566 19 2PY 0.73235 20 2PZ 0.60660 21 3S 0.50111 22 3PX 0.20812 23 3PY 0.19927 24 3PZ 0.46500 25 4XX 0.00323 26 4YY 0.00854 27 4ZZ -0.02441 28 4XY 0.01401 29 4XZ 0.00487 30 4YZ 0.00273 31 3 C 1S 1.99189 32 2S 0.71182 33 2PX 0.75784 34 2PY 0.75507 35 2PZ 0.55834 36 3S 0.51998 37 3PX 0.19206 38 3PY 0.21421 39 3PZ 0.42343 40 4XX 0.00235 41 4YY 0.00974 42 4ZZ -0.02465 43 4XY 0.01326 44 4XZ 0.00619 45 4YZ 0.00314 46 4 C 1S 1.99185 47 2S 0.70547 48 2PX 0.74444 49 2PY 0.75325 50 2PZ 0.58972 51 3S 0.50672 52 3PX 0.21358 53 3PY 0.17401 54 3PZ 0.45063 55 4XX 0.01492 56 4YY 0.00008 57 4ZZ -0.02429 58 4XY 0.01073 59 4XZ 0.00200 60 4YZ 0.00577 61 5 C 1S 1.99189 62 2S 0.71182 63 2PX 0.75784 64 2PY 0.75507 65 2PZ 0.55834 66 3S 0.51998 67 3PX 0.19206 68 3PY 0.21421 69 3PZ 0.42343 70 4XX 0.00235 71 4YY 0.00974 72 4ZZ -0.02465 73 4XY 0.01326 74 4XZ 0.00619 75 4YZ 0.00314 76 6 C 1S 1.99183 77 2S 0.70359 78 2PX 0.75566 79 2PY 0.73235 80 2PZ 0.60660 81 3S 0.50111 82 3PX 0.20812 83 3PY 0.19927 84 3PZ 0.46500 85 4XX 0.00323 86 4YY 0.00854 87 4ZZ -0.02441 88 4XY 0.01401 89 4XZ 0.00487 90 4YZ 0.00273 91 7 H 1S 0.53345 92 2S 0.35245 93 8 H 1S 0.53430 94 2S 0.34146 95 9 H 1S 0.53361 96 2S 0.34630 97 10 H 1S 0.53430 98 2S 0.34146 99 11 H 1S 0.53345 100 2S 0.35245 101 12 N 1S 1.99165 102 2S 0.77106 103 2PX 0.77775 104 2PY 0.78524 105 2PZ 0.98311 106 3S 0.89357 107 3PX 0.41057 108 3PY 0.40506 109 3PZ 0.74418 110 4XX 0.00556 111 4YY 0.01817 112 4ZZ -0.02233 113 4XY 0.00872 114 4XZ 0.00649 115 4YZ 0.00740 116 13 H 1S 0.50899 117 2S 0.17311 118 14 H 1S 0.50899 119 2S 0.17311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489221 0.542009 -0.009854 -0.037027 -0.009854 0.542010 2 C 0.542009 4.978093 0.546203 -0.042638 -0.043089 -0.054577 3 C -0.009854 0.546203 4.834071 0.550903 -0.024094 -0.043089 4 C -0.037027 -0.042638 0.550903 4.875951 0.550905 -0.042638 5 C -0.009854 -0.043089 -0.024094 0.550905 4.834070 0.546202 6 C 0.542010 -0.054577 -0.043089 -0.042638 0.546202 4.978093 7 H -0.046509 0.348625 -0.040987 0.004881 0.000380 0.005906 8 H 0.003768 -0.040710 0.355182 -0.043019 0.004769 0.000908 9 H 0.000760 0.004773 -0.043370 0.359079 -0.043370 0.004773 10 H 0.003768 0.000908 0.004769 -0.043020 0.355182 -0.040710 11 H -0.046510 0.005906 0.000380 0.004881 -0.040987 0.348625 12 N 0.306797 -0.069662 0.004777 0.000601 0.004777 -0.069662 13 H -0.022715 0.005519 -0.000158 0.000004 -0.000055 -0.008864 14 H -0.022716 -0.008864 -0.000055 0.000004 -0.000158 0.005519 7 8 9 10 11 12 1 C -0.046509 0.003768 0.000760 0.003768 -0.046510 0.306797 2 C 0.348625 -0.040710 0.004773 0.000908 0.005906 -0.069662 3 C -0.040987 0.355182 -0.043370 0.004769 0.000380 0.004777 4 C 0.004881 -0.043019 0.359079 -0.043020 0.004881 0.000601 5 C 0.000380 0.004769 -0.043370 0.355182 -0.040987 0.004777 6 C 0.005906 0.000908 0.004773 -0.040710 0.348625 -0.069662 7 H 0.622634 -0.006302 -0.000179 0.000016 -0.000185 -0.008111 8 H -0.006302 0.607068 -0.005595 -0.000204 0.000016 -0.000122 9 H -0.000179 -0.005595 0.608814 -0.005595 -0.000179 0.000004 10 H 0.000016 -0.000204 -0.005595 0.607069 -0.006302 -0.000122 11 H -0.000185 0.000016 -0.000179 -0.006302 0.622633 -0.008111 12 N -0.008111 -0.000122 0.000004 -0.000122 -0.008111 7.002164 13 H -0.000119 0.000004 0.000000 -0.000009 0.005849 0.311438 14 H 0.005849 -0.000009 0.000000 0.000004 -0.000119 0.311439 13 14 1 C -0.022715 -0.022716 2 C 0.005519 -0.008864 3 C -0.000158 -0.000055 4 C 0.000004 0.000004 5 C -0.000055 -0.000158 6 C -0.008864 0.005519 7 H -0.000119 0.005849 8 H 0.000004 -0.000009 9 H 0.000000 0.000000 10 H -0.000009 0.000004 11 H 0.005849 -0.000119 12 N 0.311438 0.311439 13 H 0.422613 -0.031408 14 H -0.031408 0.422614 Mulliken atomic charges: 1 1 C 0.306852 2 C -0.172497 3 C -0.134680 4 C -0.138871 5 C -0.134679 6 C -0.172497 7 H 0.114102 8 H 0.124244 9 H 0.120087 10 H 0.124244 11 H 0.114102 12 N -0.786208 13 H 0.317901 14 H 0.317900 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306852 2 C -0.058395 3 C -0.010436 4 C -0.018784 5 C -0.010436 6 C -0.058394 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.150407 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508164 2 C -0.145394 3 C 0.095800 4 C -0.158978 5 C 0.095801 6 C -0.145395 7 H 0.007395 8 H 0.010299 9 H 0.013512 10 H 0.010298 11 H 0.007396 12 N -0.657938 13 H 0.179521 14 H 0.179520 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.508164 2 C -0.137999 3 C 0.106098 4 C -0.145466 5 C 0.106099 6 C -0.137999 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.298897 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.3116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2608 Y= 0.0000 Z= 1.1592 Tot= 1.7127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3350 YY= -36.3040 ZZ= -45.3081 XY= -0.0001 XZ= -3.5050 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3140 YY= 2.3451 ZZ= -6.6591 XY= -0.0001 XZ= -3.5050 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3642 YYY= 0.0000 ZZZ= 0.9636 XYY= -5.2946 XXY= 0.0003 XXZ= 10.3267 XZZ= -2.5577 YZZ= 0.0000 YYZ= 0.6866 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.7678 YYYY= -281.6771 ZZZZ= -47.1168 XXXY= -0.0007 XXXZ= -29.9670 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -3.0587 ZZZY= -0.0001 XXYY= -122.0792 XXZZ= -111.8544 YYZZ= -63.4588 XXYZ= -0.0006 YYXZ= -2.2773 ZZXY= 0.0001 N-N= 2.709427134980D+02 E-N=-1.208643505446D+03 KE= 2.847792717462D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.33775 21.95748 2 (A)--O -10.22230 15.88308 3 (A)--O -10.18140 15.87993 4 (A)--O -10.18138 15.87964 5 (A)--O -10.17679 15.88013 6 (A)--O -10.17678 15.88118 7 (A)--O -10.17182 15.88093 8 (A)--O -0.91306 1.79062 9 (A)--O -0.82662 1.55031 10 (A)--O -0.73496 1.58889 11 (A)--O -0.71675 1.68043 12 (A)--O -0.60356 1.40210 13 (A)--O -0.58961 1.53373 14 (A)--O -0.51611 1.11701 15 (A)--O -0.50194 1.37348 16 (A)--O -0.47125 1.39408 17 (A)--O -0.42452 1.31339 18 (A)--O -0.41815 1.47707 19 (A)--O -0.41009 1.24644 20 (A)--O -0.37327 1.06560 21 (A)--O -0.34965 1.41649 22 (A)--O -0.33357 1.39406 23 (A)--O -0.30190 1.27078 24 (A)--O -0.24060 1.11779 25 (A)--O -0.19815 1.41500 26 (A)--V 0.00920 1.34104 27 (A)--V 0.02380 1.47183 28 (A)--V 0.08200 1.09393 29 (A)--V 0.10328 1.01904 30 (A)--V 0.12424 1.00179 31 (A)--V 0.16371 1.07860 32 (A)--V 0.16631 1.03878 33 (A)--V 0.17650 1.69675 34 (A)--V 0.19524 1.25190 35 (A)--V 0.19571 1.17006 36 (A)--V 0.26609 1.99176 37 (A)--V 0.31296 1.50747 38 (A)--V 0.32618 1.60775 39 (A)--V 0.35001 1.75946 40 (A)--V 0.35649 1.87035 41 (A)--V 0.47708 1.49348 42 (A)--V 0.53282 2.05320 43 (A)--V 0.54220 2.40274 44 (A)--V 0.55848 1.70854 45 (A)--V 0.57161 2.09042 46 (A)--V 0.59716 2.33092 47 (A)--V 0.60591 2.10115 48 (A)--V 0.60814 2.05038 49 (A)--V 0.60830 2.13659 50 (A)--V 0.62230 2.37579 51 (A)--V 0.62753 1.98202 52 (A)--V 0.63843 1.98260 53 (A)--V 0.67140 2.22193 54 (A)--V 0.68024 2.30845 55 (A)--V 0.71054 2.65998 56 (A)--V 0.76579 2.28840 57 (A)--V 0.80317 2.46381 58 (A)--V 0.84269 2.77996 59 (A)--V 0.84287 2.85370 60 (A)--V 0.85813 2.59168 61 (A)--V 0.86745 2.61401 62 (A)--V 0.89016 3.08443 63 (A)--V 0.90575 2.85973 64 (A)--V 0.93230 2.60745 65 (A)--V 0.94904 2.68315 66 (A)--V 0.97948 2.63858 67 (A)--V 0.98701 2.26737 68 (A)--V 1.03001 2.29998 69 (A)--V 1.04459 2.39993 70 (A)--V 1.11447 2.19457 71 (A)--V 1.13496 2.24286 72 (A)--V 1.18669 2.36535 73 (A)--V 1.20425 2.41011 74 (A)--V 1.27162 2.39942 75 (A)--V 1.32612 2.47910 76 (A)--V 1.38875 2.49781 77 (A)--V 1.45034 2.51970 78 (A)--V 1.45235 2.60322 79 (A)--V 1.49151 2.66611 80 (A)--V 1.50251 2.67038 81 (A)--V 1.52477 2.69178 82 (A)--V 1.54250 2.63380 83 (A)--V 1.76478 2.92908 84 (A)--V 1.78950 3.17499 85 (A)--V 1.84421 3.23603 86 (A)--V 1.89016 3.11183 87 (A)--V 1.89226 3.16653 88 (A)--V 1.94583 3.17761 89 (A)--V 1.96430 3.39392 90 (A)--V 1.98362 3.49390 91 (A)--V 2.06621 3.65392 92 (A)--V 2.09631 3.60872 93 (A)--V 2.09652 3.39263 94 (A)--V 2.14903 3.35895 95 (A)--V 2.18734 3.55325 96 (A)--V 2.19748 3.54484 97 (A)--V 2.25790 3.46264 98 (A)--V 2.28344 3.59311 99 (A)--V 2.32228 3.56429 100 (A)--V 2.44908 3.86659 101 (A)--V 2.46370 3.83388 102 (A)--V 2.48831 3.86679 103 (A)--V 2.58303 4.01507 104 (A)--V 2.59239 4.27970 105 (A)--V 2.67603 3.97376 106 (A)--V 2.72853 4.42594 107 (A)--V 2.74132 4.53164 108 (A)--V 2.74225 4.43722 109 (A)--V 2.82750 4.58087 110 (A)--V 2.88704 4.57932 111 (A)--V 3.08645 4.97131 112 (A)--V 3.42053 5.23989 113 (A)--V 3.83604 10.12612 114 (A)--V 4.09410 10.17964 115 (A)--V 4.12513 10.19701 116 (A)--V 4.13767 10.19434 117 (A)--V 4.33768 10.14306 118 (A)--V 4.36888 10.12901 119 (A)--V 4.69944 10.42524 Total kinetic energy from orbitals= 2.847792717462D+02 Exact polarizability: 91.441 0.000 76.297 -0.388 0.000 24.485 Approx polarizability: 148.661 0.000 126.725 1.035 0.000 36.446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019981 -0.000035618 0.000011651 2 6 -0.000023671 -0.000037848 -0.000002403 3 6 -0.000000277 0.000035003 -0.000000187 4 6 -0.000001350 -0.000005806 0.000000289 5 6 0.000028206 0.000017197 -0.000000206 6 6 -0.000020640 -0.000038453 -0.000002598 7 1 0.000006028 0.000010042 -0.000002136 8 1 -0.000000580 -0.000006151 -0.000000229 9 1 -0.000000324 -0.000000214 -0.000000896 10 1 -0.000004881 -0.000003667 -0.000000215 11 1 0.000005610 0.000010075 -0.000002154 12 7 0.000017200 0.000029829 -0.000011660 13 1 0.000033653 -0.000002248 0.000005533 14 1 -0.000018993 0.000027859 0.000005209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038453 RMS 0.000016956 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000020( 1) -0.000036( 15) 0.000012( 29) 2 C -0.000024( 2) -0.000038( 16) -0.000002( 30) 3 C 0.000000( 3) 0.000035( 17) 0.000000( 31) 4 C -0.000001( 4) -0.000006( 18) 0.000000( 32) 5 C 0.000028( 5) 0.000017( 19) 0.000000( 33) 6 C -0.000021( 6) -0.000038( 20) -0.000003( 34) 7 H 0.000006( 7) 0.000010( 21) -0.000002( 35) 8 H -0.000001( 8) -0.000006( 22) 0.000000( 36) 9 H 0.000000( 9) 0.000000( 23) -0.000001( 37) 10 H -0.000005( 10) -0.000004( 24) 0.000000( 38) 11 H 0.000006( 11) 0.000010( 25) -0.000002( 39) 12 N 0.000017( 12) 0.000030( 26) -0.000012( 40) 13 H 0.000034( 13) -0.000002( 27) 0.000006( 41) 14 H -0.000019( 14) 0.000028( 28) 0.000005( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000038453 RMS 0.000016956 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 The nuclear repulsion energy is now 270.9427134980 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) = -287.602861660 A.U. after 9 cycles Convg = 0.9673D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33399 -10.22198 -10.18328 -10.18326 -10.17699 Alpha occ. eigenvalues -- -10.17699 -10.17428 -0.91019 -0.82735 -0.73593 Alpha occ. eigenvalues -- -0.71729 -0.60412 -0.58994 -0.51635 -0.49929 Alpha occ. eigenvalues -- -0.47180 -0.42561 -0.41829 -0.41089 -0.37300 Alpha occ. eigenvalues -- -0.35150 -0.33466 -0.30142 -0.24170 -0.19746 Alpha virt. eigenvalues -- 0.00814 0.02308 0.08712 0.10139 0.12742 Alpha virt. eigenvalues -- 0.16141 0.16631 0.17551 0.19123 0.19564 Alpha virt. eigenvalues -- 0.26589 0.31069 0.32618 0.34973 0.35670 Alpha virt. eigenvalues -- 0.47623 0.53179 0.54141 0.55783 0.57046 Alpha virt. eigenvalues -- 0.59817 0.60451 0.60702 0.60735 0.62053 Alpha virt. eigenvalues -- 0.62515 0.63838 0.67028 0.67919 0.71404 Alpha virt. eigenvalues -- 0.76549 0.80564 0.84066 0.84163 0.85591 Alpha virt. eigenvalues -- 0.86630 0.89486 0.91000 0.92961 0.94674 Alpha virt. eigenvalues -- 0.98091 0.98707 1.03035 1.04667 1.11268 Alpha virt. eigenvalues -- 1.13413 1.18526 1.20488 1.27079 1.32637 Alpha virt. eigenvalues -- 1.38906 1.44910 1.45128 1.49061 1.50082 Alpha virt. eigenvalues -- 1.52357 1.54340 1.76490 1.78916 1.84430 Alpha virt. eigenvalues -- 1.88887 1.89384 1.94656 1.96314 1.98259 Alpha virt. eigenvalues -- 2.06518 2.09587 2.09741 2.14811 2.18772 Alpha virt. eigenvalues -- 2.19705 2.25669 2.28301 2.32120 2.45107 Alpha virt. eigenvalues -- 2.46512 2.48943 2.58191 2.59194 2.67528 Alpha virt. eigenvalues -- 2.72754 2.74029 2.74095 2.82664 2.88748 Alpha virt. eigenvalues -- 3.08617 3.41952 3.84021 4.09300 4.12407 Alpha virt. eigenvalues -- 4.13650 4.33659 4.36776 4.69859 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.482114 0.540880 -0.009880 -0.036675 -0.009880 0.540881 2 C 0.540880 4.977527 0.546680 -0.042724 -0.042986 -0.055180 3 C -0.009880 0.546680 4.836018 0.550498 -0.023625 -0.042986 4 C -0.036675 -0.042724 0.550498 4.882101 0.550499 -0.042723 5 C -0.009880 -0.042986 -0.023625 0.550499 4.836017 0.546679 6 C 0.540881 -0.055180 -0.042986 -0.042723 0.546679 4.977526 7 H -0.044837 0.349252 -0.041224 0.004828 0.000396 0.005882 8 H 0.003780 -0.040440 0.354174 -0.044565 0.004823 0.000903 9 H 0.000744 0.004897 -0.044762 0.357157 -0.044762 0.004897 10 H 0.003780 0.000903 0.004823 -0.044565 0.354174 -0.040440 11 H -0.044837 0.005882 0.000396 0.004828 -0.041224 0.349252 12 N 0.311733 -0.069431 0.004739 0.000626 0.004738 -0.069431 13 H -0.022509 0.005480 -0.000159 0.000003 -0.000041 -0.008850 14 H -0.022510 -0.008850 -0.000041 0.000003 -0.000159 0.005480 7 8 9 10 11 12 1 C -0.044837 0.003780 0.000744 0.003780 -0.044837 0.311733 2 C 0.349252 -0.040440 0.004897 0.000903 0.005882 -0.069431 3 C -0.041224 0.354174 -0.044762 0.004823 0.000396 0.004739 4 C 0.004828 -0.044565 0.357157 -0.044565 0.004828 0.000626 5 C 0.000396 0.004823 -0.044762 0.354174 -0.041224 0.004738 6 C 0.005882 0.000903 0.004897 -0.040440 0.349252 -0.069431 7 H 0.615707 -0.006300 -0.000181 0.000017 -0.000182 -0.007911 8 H -0.006300 0.615588 -0.005797 -0.000208 0.000017 -0.000123 9 H -0.000181 -0.005797 0.625942 -0.005797 -0.000181 0.000004 10 H 0.000017 -0.000208 -0.005797 0.615588 -0.006300 -0.000123 11 H -0.000182 0.000017 -0.000181 -0.006300 0.615706 -0.007910 12 N -0.007911 -0.000123 0.000004 -0.000123 -0.007910 6.990892 13 H -0.000114 0.000004 0.000000 -0.000008 0.005663 0.312360 14 H 0.005663 -0.000008 0.000000 0.000004 -0.000114 0.312360 13 14 1 C -0.022509 -0.022510 2 C 0.005480 -0.008850 3 C -0.000159 -0.000041 4 C 0.000003 0.000003 5 C -0.000041 -0.000159 6 C -0.008850 0.005480 7 H -0.000114 0.005663 8 H 0.000004 -0.000008 9 H 0.000000 0.000000 10 H -0.000008 0.000004 11 H 0.005663 -0.000114 12 N 0.312360 0.312360 13 H 0.416139 -0.030728 14 H -0.030728 0.416140 Mulliken atomic charges: 1 1 C 0.307217 2 C -0.171892 3 C -0.134649 4 C -0.139293 5 C -0.134649 6 C -0.171891 7 H 0.119005 8 H 0.118154 9 H 0.107838 10 H 0.118154 11 H 0.119006 12 N -0.782522 13 H 0.322761 14 H 0.322761 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307217 2 C -0.052886 3 C -0.016495 4 C -0.031455 5 C -0.016495 6 C -0.052885 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.137000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.517846 2 C -0.148733 3 C 0.099061 4 C -0.165733 5 C 0.099062 6 C -0.148734 7 H 0.011254 8 H 0.005359 9 H 0.003680 10 H 0.005359 11 H 0.011255 12 N -0.662625 13 H 0.186475 14 H 0.186473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.517846 2 C -0.137479 3 C 0.104420 4 C -0.162053 5 C 0.104421 6 C -0.137479 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.289677 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.3845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7012 Y= 0.0000 Z= 1.1609 Tot= 2.0596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4060 YY= -36.3283 ZZ= -45.3110 XY= -0.0001 XZ= -3.5156 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2758 YY= 2.3535 ZZ= -6.6292 XY= -0.0001 XZ= -3.5156 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7215 YYY= 0.0000 ZZZ= 0.9650 XYY= -6.0471 XXY= 0.0003 XXZ= 10.3476 XZZ= -2.8250 YZZ= 0.0000 YYZ= 0.6969 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.2247 YYYY= -281.9246 ZZZZ= -47.1270 XXXY= -0.0007 XXXZ= -30.0839 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -3.0727 ZZZY= -0.0001 XXYY= -122.4075 XXZZ= -111.8852 YYZZ= -63.4776 XXYZ= -0.0006 YYXZ= -2.3182 ZZXY= 0.0001 N-N= 2.709427134980D+02 E-N=-1.208632675123D+03 KE= 2.847770493918D+02 Exact polarizability: 91.933 0.000 76.244 -0.321 0.000 24.477 Approx polarizability: 149.825 0.000 126.532 1.182 0.000 36.444 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770252 0.000000426 -0.000140604 2 6 0.000573428 0.000625791 -0.000021878 3 6 -0.000328522 -0.000110867 -0.000006232 4 6 0.000067084 0.000001724 0.000006597 5 6 -0.000329766 0.000109066 -0.000006172 6 6 0.000574423 -0.000626185 -0.000021699 7 1 0.000041792 -0.000153453 -0.000001934 8 1 -0.000022566 0.000174619 0.000001537 9 1 0.000269091 -0.000000174 0.000003318 10 1 -0.000022556 -0.000174461 0.000001520 11 1 0.000041608 0.000153516 -0.000001910 12 7 0.002622365 0.000000079 0.000995586 13 1 -0.000358003 -0.000013929 -0.000404233 14 1 -0.000358126 0.000013847 -0.000403895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002770252 RMS 0.000655005 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 The nuclear repulsion energy is now 270.9427134980 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) = -287.600986333 A.U. after 10 cycles Convg = 0.2851D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 63.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34159 -10.22261 -10.17953 -10.17952 -10.17660 Alpha occ. eigenvalues -- -10.17659 -10.16936 -0.91604 -0.82591 -0.73401 Alpha occ. eigenvalues -- -0.71622 -0.60307 -0.58935 -0.51598 -0.50470 Alpha occ. eigenvalues -- -0.47067 -0.42335 -0.41802 -0.40924 -0.37369 Alpha occ. eigenvalues -- -0.34773 -0.33244 -0.30240 -0.23953 -0.19879 Alpha virt. eigenvalues -- 0.01027 0.02443 0.07631 0.10528 0.12037 Alpha virt. eigenvalues -- 0.16595 0.16618 0.17748 0.19557 0.20063 Alpha virt. eigenvalues -- 0.26619 0.31519 0.32612 0.35028 0.35646 Alpha virt. eigenvalues -- 0.47791 0.53375 0.54293 0.55909 0.57274 Alpha virt. eigenvalues -- 0.59591 0.60726 0.60919 0.60927 0.62398 Alpha virt. eigenvalues -- 0.63016 0.63862 0.67258 0.68110 0.70721 Alpha virt. eigenvalues -- 0.76611 0.80070 0.84326 0.84440 0.86092 Alpha virt. eigenvalues -- 0.86902 0.88550 0.90130 0.93515 0.95119 Alpha virt. eigenvalues -- 0.97816 0.98697 1.02968 1.04252 1.11625 Alpha virt. eigenvalues -- 1.13587 1.18816 1.20363 1.27245 1.32583 Alpha virt. eigenvalues -- 1.38838 1.45157 1.45343 1.49239 1.50422 Alpha virt. eigenvalues -- 1.52598 1.54162 1.76462 1.78977 1.84409 Alpha virt. eigenvalues -- 1.89066 1.89143 1.94506 1.96551 1.98465 Alpha virt. eigenvalues -- 2.06722 2.09554 2.09673 2.14994 2.18699 Alpha virt. eigenvalues -- 2.19791 2.25913 2.28385 2.32336 2.44707 Alpha virt. eigenvalues -- 2.46225 2.48715 2.58415 2.59285 2.67678 Alpha virt. eigenvalues -- 2.72951 2.74235 2.74354 2.82833 2.88660 Alpha virt. eigenvalues -- 3.08673 3.42155 3.83181 4.09512 4.12617 Alpha virt. eigenvalues -- 4.13889 4.33877 4.36998 4.70029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.496984 0.543011 -0.009834 -0.037383 -0.009834 0.543012 2 C 0.543011 4.978871 0.545636 -0.042564 -0.043181 -0.053995 3 C -0.009834 0.545636 4.832323 0.551237 -0.024547 -0.043181 4 C -0.037383 -0.042564 0.551237 4.870198 0.551239 -0.042564 5 C -0.009834 -0.043181 -0.024547 0.551239 4.832322 0.545635 6 C 0.543012 -0.053995 -0.043181 -0.042564 0.545635 4.978871 7 H -0.048219 0.347946 -0.040729 0.004935 0.000365 0.005928 8 H 0.003758 -0.040965 0.356120 -0.041510 0.004717 0.000913 9 H 0.000774 0.004653 -0.042024 0.360726 -0.042024 0.004653 10 H 0.003758 0.000913 0.004717 -0.041510 0.356120 -0.040965 11 H -0.048219 0.005928 0.000365 0.004935 -0.040729 0.347947 12 N 0.301666 -0.069885 0.004817 0.000576 0.004816 -0.069886 13 H -0.022929 0.005559 -0.000157 0.000006 -0.000069 -0.008874 14 H -0.022930 -0.008874 -0.000069 0.000006 -0.000157 0.005559 7 8 9 10 11 12 1 C -0.048219 0.003758 0.000774 0.003758 -0.048219 0.301666 2 C 0.347946 -0.040965 0.004653 0.000913 0.005928 -0.069885 3 C -0.040729 0.356120 -0.042024 0.004717 0.000365 0.004817 4 C 0.004935 -0.041510 0.360726 -0.041510 0.004935 0.000576 5 C 0.000365 0.004717 -0.042024 0.356120 -0.040729 0.004816 6 C 0.005928 0.000913 0.004653 -0.040965 0.347947 -0.069886 7 H 0.629652 -0.006307 -0.000177 0.000016 -0.000187 -0.008318 8 H -0.006307 0.598691 -0.005402 -0.000200 0.000016 -0.000121 9 H -0.000177 -0.005402 0.592252 -0.005402 -0.000177 0.000004 10 H 0.000016 -0.000200 -0.005402 0.598691 -0.006307 -0.000121 11 H -0.000187 0.000016 -0.000177 -0.006307 0.629651 -0.008318 12 N -0.008318 -0.000121 0.000004 -0.000121 -0.008318 7.013693 13 H -0.000125 0.000004 0.000000 -0.000009 0.006044 0.310402 14 H 0.006045 -0.000009 0.000000 0.000004 -0.000125 0.310402 13 14 1 C -0.022929 -0.022930 2 C 0.005559 -0.008874 3 C -0.000157 -0.000069 4 C 0.000006 0.000006 5 C -0.000069 -0.000157 6 C -0.008874 0.005559 7 H -0.000125 0.006045 8 H 0.000004 -0.000009 9 H 0.000000 0.000000 10 H -0.000009 0.000004 11 H 0.006044 -0.000125 12 N 0.310402 0.310402 13 H 0.429217 -0.032089 14 H -0.032089 0.429217 Mulliken atomic charges: 1 1 C 0.306385 2 C -0.173053 3 C -0.134674 4 C -0.138327 5 C -0.134673 6 C -0.173053 7 H 0.109175 8 H 0.130293 9 H 0.132144 10 H 0.130293 11 H 0.109175 12 N -0.789727 13 H 0.313021 14 H 0.313021 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306385 2 C -0.063878 3 C -0.004381 4 C -0.006183 5 C -0.004380 6 C -0.063878 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.163684 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498194 2 C -0.142084 3 C 0.092655 4 C -0.152306 5 C 0.092656 6 C -0.142085 7 H 0.003521 8 H 0.015231 9 H 0.023219 10 H 0.015231 11 H 0.003523 12 N -0.652804 13 H 0.172526 14 H 0.172525 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.498194 2 C -0.138563 3 C 0.107886 4 C -0.129087 5 C 0.107886 6 C -0.138563 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.307754 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.2428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8227 Y= 0.0000 Z= 1.1572 Tot= 1.4199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2669 YY= -36.2818 ZZ= -45.3059 XY= -0.0001 XZ= -3.4934 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3513 YY= 2.3364 ZZ= -6.6877 XY= -0.0001 XZ= -3.4934 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0309 YYY= 0.0000 ZZZ= 0.9616 XYY= -4.5431 XXY= 0.0003 XXZ= 10.3032 XZZ= -2.2921 YZZ= 0.0000 YYZ= 0.6760 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.3822 YYYY= -281.4482 ZZZZ= -47.1080 XXXY= -0.0007 XXXZ= -29.8430 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -3.0434 ZZZY= -0.0001 XXYY= -121.7638 XXZZ= -111.8266 YYZZ= -63.4421 XXYZ= -0.0006 YYXZ= -2.2355 ZZXY= 0.0001 N-N= 2.709427134980D+02 E-N=-1.208653932667D+03 KE= 2.847814969421D+02 Exact polarizability: 90.979 0.000 76.348 -0.455 0.000 24.496 Approx polarizability: 147.587 0.000 126.917 0.891 0.000 36.449 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002640241 0.000000429 0.000124321 2 6 -0.000643721 -0.000611014 0.000027314 3 6 0.000370893 0.000087807 0.000003385 4 6 -0.000061331 0.000001723 -0.000007799 5 6 0.000369653 -0.000089606 0.000003442 6 6 -0.000642734 0.000610621 0.000027467 7 1 -0.000026243 0.000160713 0.000006444 8 1 0.000021667 -0.000161409 -0.000000241 9 1 -0.000226581 -0.000000175 -0.000000644 10 1 0.000021676 0.000161569 -0.000000254 11 1 -0.000026418 -0.000160648 0.000006467 12 7 -0.002531491 0.000000014 -0.000987953 13 1 0.000367256 0.000055505 0.000398871 14 1 0.000367133 -0.000055529 0.000399179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640241 RMS 0.000636052 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 The nuclear repulsion energy is now 270.9427134810 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) = -287.601896931 A.U. after 9 cycles Convg = 0.6505D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33776 -10.22231 -10.18278 -10.18002 -10.17812 Alpha occ. eigenvalues -- -10.17548 -10.17183 -0.91308 -0.82665 -0.73497 Alpha occ. eigenvalues -- -0.71676 -0.60358 -0.58962 -0.51615 -0.50196 Alpha occ. eigenvalues -- -0.47127 -0.42455 -0.41815 -0.41009 -0.37329 Alpha occ. eigenvalues -- -0.34964 -0.33354 -0.30192 -0.24060 -0.19817 Alpha virt. eigenvalues -- 0.00918 0.02379 0.08178 0.10283 0.12459 Alpha virt. eigenvalues -- 0.16329 0.16638 0.17652 0.19244 0.19904 Alpha virt. eigenvalues -- 0.26605 0.31292 0.32624 0.34994 0.35658 Alpha virt. eigenvalues -- 0.47706 0.53277 0.54217 0.55846 0.57160 Alpha virt. eigenvalues -- 0.59716 0.60572 0.60814 0.60826 0.62220 Alpha virt. eigenvalues -- 0.62772 0.63855 0.67139 0.68026 0.71053 Alpha virt. eigenvalues -- 0.76581 0.80313 0.83988 0.84550 0.85796 Alpha virt. eigenvalues -- 0.86765 0.89008 0.90581 0.93241 0.94904 Alpha virt. eigenvalues -- 0.97932 0.98720 1.03000 1.04460 1.11447 Alpha virt. eigenvalues -- 1.13491 1.18669 1.20430 1.27161 1.32611 Alpha virt. eigenvalues -- 1.38874 1.45034 1.45233 1.49148 1.50252 Alpha virt. eigenvalues -- 1.52478 1.54249 1.76477 1.78948 1.84419 Alpha virt. eigenvalues -- 1.89015 1.89225 1.94582 1.96429 1.98363 Alpha virt. eigenvalues -- 2.06621 2.09606 2.09675 2.14902 2.18733 Alpha virt. eigenvalues -- 2.19747 2.25789 2.28343 2.32227 2.44907 Alpha virt. eigenvalues -- 2.46369 2.48831 2.58300 2.59240 2.67602 Alpha virt. eigenvalues -- 2.72852 2.74130 2.74224 2.82749 2.88703 Alpha virt. eigenvalues -- 3.08644 3.42052 3.83603 4.09404 4.12517 Alpha virt. eigenvalues -- 4.13766 4.33767 4.36887 4.69943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489307 0.542564 -0.009571 -0.037026 -0.010125 0.541341 2 C 0.542564 4.982169 0.545619 -0.042342 -0.042994 -0.054576 3 C -0.009571 0.545619 4.838096 0.551190 -0.024095 -0.043199 4 C -0.037026 -0.042342 0.551190 4.876019 0.550523 -0.042924 5 C -0.010125 -0.042994 -0.024095 0.550523 4.830344 0.546752 6 C 0.541341 -0.054576 -0.043199 -0.042924 0.546752 4.974320 7 H -0.046950 0.346595 -0.042779 0.004996 0.000341 0.006061 8 H 0.003883 -0.042421 0.353589 -0.043673 0.004873 0.000884 9 H 0.000760 0.004775 -0.044389 0.359078 -0.042349 0.004770 10 H 0.003658 0.000931 0.004668 -0.042370 0.356581 -0.039052 11 H -0.046059 0.005755 0.000417 0.004771 -0.039257 0.350448 12 N 0.306795 -0.070068 0.004809 0.000601 0.004747 -0.069251 13 H -0.022255 0.005469 -0.000153 0.000003 -0.000047 -0.008637 14 H -0.023178 -0.009098 -0.000062 0.000006 -0.000164 0.005570 7 8 9 10 11 12 1 C -0.046950 0.003883 0.000760 0.003658 -0.046059 0.306795 2 C 0.346595 -0.042421 0.004775 0.000931 0.005755 -0.070068 3 C -0.042779 0.353589 -0.044389 0.004668 0.000417 0.004809 4 C 0.004996 -0.043673 0.359078 -0.042370 0.004771 0.000601 5 C 0.000341 0.004873 -0.042349 0.356581 -0.039257 0.004747 6 C 0.006061 0.000884 0.004770 -0.039052 0.350448 -0.069251 7 H 0.637200 -0.006566 -0.000181 0.000016 -0.000185 -0.008329 8 H -0.006566 0.621265 -0.005708 -0.000204 0.000016 -0.000124 9 H -0.000181 -0.005708 0.608803 -0.005485 -0.000177 0.000004 10 H 0.000016 -0.000204 -0.005485 0.593247 -0.006050 -0.000120 11 H -0.000185 0.000016 -0.000177 -0.006050 0.608454 -0.007902 12 N -0.008329 -0.000124 0.000004 -0.000120 -0.007902 7.002199 13 H -0.000125 0.000004 0.000000 -0.000008 0.005700 0.312259 14 H 0.006002 -0.000009 0.000000 0.000004 -0.000113 0.310563 13 14 1 C -0.022255 -0.023178 2 C 0.005469 -0.009098 3 C -0.000153 -0.000062 4 C 0.000003 0.000006 5 C -0.000047 -0.000164 6 C -0.008637 0.005570 7 H -0.000125 0.006002 8 H 0.000004 -0.000009 9 H 0.000000 0.000000 10 H -0.000008 0.000004 11 H 0.005700 -0.000113 12 N 0.312259 0.310563 13 H 0.416968 -0.031409 14 H -0.031409 0.428341 Mulliken atomic charges: 1 1 C 0.306856 2 C -0.172379 3 C -0.134142 4 C -0.138853 5 C -0.135130 6 C -0.172508 7 H 0.103903 8 H 0.114189 9 H 0.120100 10 H 0.134184 11 H 0.124182 12 N -0.786182 13 H 0.322232 14 H 0.313549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306856 2 C -0.068476 3 C -0.019953 4 C -0.018753 5 C -0.000946 6 C -0.048326 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.150401 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508173 2 C -0.145948 3 C 0.093536 4 C -0.158879 5 C 0.097992 6 C -0.144804 7 H -0.000226 8 H 0.002195 9 H 0.013527 10 H 0.018340 11 H 0.014968 12 N -0.657889 13 H 0.184160 14 H 0.174855 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.508173 2 C -0.146175 3 C 0.095732 4 C -0.145352 5 C 0.116332 6 C -0.129837 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.298873 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.3143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2607 Y= -0.3664 Z= 1.1592 Tot= 1.7514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3355 YY= -36.3070 ZZ= -45.3083 XY= -0.0821 XZ= -3.5048 YZ= -0.0070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3148 YY= 2.3433 ZZ= -6.6581 XY= -0.0821 XZ= -3.5048 YZ= -0.0070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3632 YYY= -1.9641 ZZZ= 0.9635 XYY= -5.2957 XXY= -0.9512 XXZ= 10.3263 XZZ= -2.5576 YZZ= -0.2080 YYZ= 0.6866 XYZ= 0.0193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.7714 YYYY= -281.7097 ZZZZ= -47.1173 XXXY= -0.2165 XXXZ= -29.9658 YYYX= -0.7293 YYYZ= -0.0126 ZZZX= -3.0585 ZZZY= -0.0083 XXYY= -122.0899 XXZZ= -111.8551 YYZZ= -63.4608 XXYZ= -0.0722 YYXZ= -2.2771 ZZXY= -0.0544 N-N= 2.709427134810D+02 E-N=-1.208643190809D+03 KE= 2.847792757480D+02 Exact polarizability: 91.442 -0.052 76.299 -0.388 0.016 24.486 Approx polarizability: 148.662 -0.167 126.734 1.035 0.027 36.446 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044977 0.000098789 -0.000009238 2 6 -0.000101363 -0.000124655 0.000020013 3 6 0.000209856 -0.000380605 -0.000002129 4 6 -0.000004653 0.000531796 -0.000000140 5 6 -0.000143654 -0.000346826 0.000000519 6 6 0.000008263 -0.000121979 -0.000012970 7 1 -0.000182651 0.000153361 0.000008614 8 1 0.000150805 0.000182434 0.000003862 9 1 0.000000340 -0.000098299 0.000000916 10 1 -0.000151441 0.000148717 -0.000002845 11 1 0.000195873 0.000125188 -0.000004993 12 7 0.000038927 0.000178531 0.000005788 13 1 -0.000042465 -0.000149335 -0.000160274 14 1 0.000067139 -0.000197117 0.000152878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531796 RMS 0.000157176 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 The nuclear repulsion energy is now 270.9427135150 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) = -287.601896974 A.U. after 9 cycles Convg = 0.6506D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33776 -10.22231 -10.18278 -10.18002 -10.17812 Alpha occ. eigenvalues -- -10.17548 -10.17183 -0.91308 -0.82665 -0.73497 Alpha occ. eigenvalues -- -0.71676 -0.60358 -0.58962 -0.51615 -0.50196 Alpha occ. eigenvalues -- -0.47127 -0.42455 -0.41815 -0.41009 -0.37329 Alpha occ. eigenvalues -- -0.34964 -0.33354 -0.30192 -0.24060 -0.19817 Alpha virt. eigenvalues -- 0.00918 0.02379 0.08178 0.10283 0.12459 Alpha virt. eigenvalues -- 0.16329 0.16638 0.17652 0.19244 0.19904 Alpha virt. eigenvalues -- 0.26605 0.31292 0.32624 0.34994 0.35658 Alpha virt. eigenvalues -- 0.47706 0.53277 0.54217 0.55846 0.57160 Alpha virt. eigenvalues -- 0.59716 0.60572 0.60814 0.60826 0.62220 Alpha virt. eigenvalues -- 0.62772 0.63855 0.67139 0.68026 0.71053 Alpha virt. eigenvalues -- 0.76581 0.80313 0.83988 0.84550 0.85796 Alpha virt. eigenvalues -- 0.86764 0.89008 0.90581 0.93241 0.94904 Alpha virt. eigenvalues -- 0.97932 0.98720 1.03000 1.04460 1.11447 Alpha virt. eigenvalues -- 1.13491 1.18669 1.20430 1.27161 1.32611 Alpha virt. eigenvalues -- 1.38874 1.45034 1.45233 1.49148 1.50252 Alpha virt. eigenvalues -- 1.52478 1.54249 1.76477 1.78948 1.84419 Alpha virt. eigenvalues -- 1.89015 1.89225 1.94582 1.96429 1.98363 Alpha virt. eigenvalues -- 2.06621 2.09606 2.09675 2.14902 2.18733 Alpha virt. eigenvalues -- 2.19747 2.25789 2.28343 2.32227 2.44907 Alpha virt. eigenvalues -- 2.46369 2.48831 2.58300 2.59240 2.67602 Alpha virt. eigenvalues -- 2.72852 2.74130 2.74224 2.82749 2.88703 Alpha virt. eigenvalues -- 3.08644 3.42052 3.83603 4.09404 4.12517 Alpha virt. eigenvalues -- 4.13766 4.33767 4.36887 4.69943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489307 0.541340 -0.010125 -0.037026 -0.009571 0.542565 2 C 0.541340 4.974320 0.546752 -0.042924 -0.043199 -0.054576 3 C -0.010125 0.546752 4.830345 0.550522 -0.024095 -0.042994 4 C -0.037026 -0.042924 0.550522 4.876019 0.551191 -0.042342 5 C -0.009571 -0.043199 -0.024095 0.551191 4.838095 0.545618 6 C 0.542565 -0.054576 -0.042994 -0.042342 0.545618 4.982169 7 H -0.046059 0.350447 -0.039257 0.004770 0.000417 0.005755 8 H 0.003658 -0.039052 0.356581 -0.042370 0.004668 0.000931 9 H 0.000760 0.004770 -0.042349 0.359078 -0.044389 0.004775 10 H 0.003883 0.000884 0.004873 -0.043673 0.353590 -0.042421 11 H -0.046950 0.006061 0.000341 0.004996 -0.042779 0.346595 12 N 0.306795 -0.069251 0.004747 0.000601 0.004809 -0.070068 13 H -0.023178 0.005570 -0.000164 0.000006 -0.000062 -0.009098 14 H -0.022256 -0.008637 -0.000047 0.000003 -0.000153 0.005469 7 8 9 10 11 12 1 C -0.046059 0.003658 0.000760 0.003883 -0.046950 0.306795 2 C 0.350447 -0.039052 0.004770 0.000884 0.006061 -0.069251 3 C -0.039257 0.356581 -0.042349 0.004873 0.000341 0.004747 4 C 0.004770 -0.042370 0.359078 -0.043673 0.004996 0.000601 5 C 0.000417 0.004668 -0.044389 0.353590 -0.042779 0.004809 6 C 0.005755 0.000931 0.004775 -0.042421 0.346595 -0.070068 7 H 0.608455 -0.006050 -0.000177 0.000016 -0.000185 -0.007903 8 H -0.006050 0.593246 -0.005485 -0.000204 0.000016 -0.000120 9 H -0.000177 -0.005485 0.608802 -0.005708 -0.000181 0.000004 10 H 0.000016 -0.000204 -0.005708 0.621265 -0.006566 -0.000124 11 H -0.000185 0.000016 -0.000181 -0.006566 0.637199 -0.008328 12 N -0.007903 -0.000120 0.000004 -0.000124 -0.008328 7.002199 13 H -0.000113 0.000004 0.000000 -0.000009 0.006001 0.310563 14 H 0.005701 -0.000008 0.000000 0.000004 -0.000125 0.312259 13 14 1 C -0.023178 -0.022256 2 C 0.005570 -0.008637 3 C -0.000164 -0.000047 4 C 0.000006 0.000003 5 C -0.000062 -0.000153 6 C -0.009098 0.005469 7 H -0.000113 0.005701 8 H 0.000004 -0.000008 9 H 0.000000 0.000000 10 H -0.000009 0.000004 11 H 0.006001 -0.000125 12 N 0.310563 0.312259 13 H 0.428340 -0.031409 14 H -0.031409 0.416968 Mulliken atomic charges: 1 1 C 0.306856 2 C -0.172508 3 C -0.135130 4 C -0.138853 5 C -0.134142 6 C -0.172378 7 H 0.124181 8 H 0.134184 9 H 0.120100 10 H 0.114189 11 H 0.103903 12 N -0.786182 13 H 0.313549 14 H 0.322232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306856 2 C -0.048327 3 C -0.000947 4 C -0.018753 5 C -0.019953 6 C -0.068475 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.150401 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508173 2 C -0.144803 3 C 0.097991 4 C -0.158879 5 C 0.093537 6 C -0.145950 7 H 0.014967 8 H 0.018340 9 H 0.013527 10 H 0.002195 11 H -0.000225 12 N -0.657889 13 H 0.174856 14 H 0.184159 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.508173 2 C -0.129837 3 C 0.116331 4 C -0.145352 5 C 0.095732 6 C -0.146175 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.298873 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.3143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2607 Y= 0.3665 Z= 1.1592 Tot= 1.7514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3355 YY= -36.3070 ZZ= -45.3083 XY= 0.0819 XZ= -3.5048 YZ= 0.0069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3148 YY= 2.3433 ZZ= -6.6581 XY= 0.0819 XZ= -3.5048 YZ= 0.0069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3632 YYY= 1.9642 ZZZ= 0.9635 XYY= -5.2957 XXY= 0.9518 XXZ= 10.3263 XZZ= -2.5576 YZZ= 0.2079 YYZ= 0.6866 XYZ= -0.0189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.7714 YYYY= -281.7097 ZZZZ= -47.1173 XXXY= 0.2152 XXXZ= -29.9658 YYYX= 0.7290 YYYZ= 0.0126 ZZZX= -3.0585 ZZZY= 0.0081 XXYY= -122.0899 XXZZ= -111.8551 YYZZ= -63.4608 XXYZ= 0.0710 YYXZ= -2.2771 ZZXY= 0.0545 N-N= 2.709427135150D+02 E-N=-1.208643191065D+03 KE= 2.847792757131D+02 Exact polarizability: 91.442 0.052 76.299 -0.388 -0.016 24.486 Approx polarizability: 148.662 0.167 126.734 1.035 -0.027 36.446 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044973 -0.000097933 -0.000009230 2 6 0.000007271 0.000121586 -0.000013135 3 6 -0.000142413 0.000345024 0.000000461 4 6 -0.000004651 -0.000528349 -0.000000141 5 6 0.000208613 0.000378807 -0.000002070 6 6 -0.000100372 0.000124260 0.000020179 7 1 0.000196056 -0.000125124 -0.000005019 8 1 -0.000151450 -0.000148557 -0.000002830 9 1 0.000000339 0.000097950 0.000000917 10 1 0.000150815 -0.000182276 0.000003848 11 1 -0.000182827 -0.000153296 0.000008636 12 7 0.000038918 -0.000178439 0.000005756 13 1 0.000067263 0.000197082 0.000152566 14 1 -0.000042588 0.000149265 -0.000159940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528349 RMS 0.000156568 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 The nuclear repulsion energy is now 270.9427134980 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) = -287.600942583 A.U. after 9 cycles Convg = 0.4858D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33799 -10.22235 -10.18143 -10.18142 -10.17682 Alpha occ. eigenvalues -- -10.17681 -10.17185 -0.91333 -0.82670 -0.73499 Alpha occ. eigenvalues -- -0.71684 -0.60362 -0.58970 -0.51619 -0.50220 Alpha occ. eigenvalues -- -0.47133 -0.42457 -0.41826 -0.41012 -0.37327 Alpha occ. eigenvalues -- -0.34968 -0.33361 -0.30182 -0.24063 -0.19809 Alpha virt. eigenvalues -- 0.00916 0.02373 0.08103 0.10314 0.12358 Alpha virt. eigenvalues -- 0.16368 0.16588 0.17643 0.19518 0.19564 Alpha virt. eigenvalues -- 0.26609 0.31293 0.32607 0.34982 0.35651 Alpha virt. eigenvalues -- 0.47709 0.53288 0.54201 0.55851 0.57161 Alpha virt. eigenvalues -- 0.59714 0.60596 0.60788 0.60817 0.62232 Alpha virt. eigenvalues -- 0.62753 0.63851 0.67126 0.68042 0.71063 Alpha virt. eigenvalues -- 0.76549 0.80338 0.84265 0.84282 0.85808 Alpha virt. eigenvalues -- 0.86743 0.88945 0.90501 0.93225 0.94915 Alpha virt. eigenvalues -- 0.97930 0.98711 1.03005 1.04518 1.11435 Alpha virt. eigenvalues -- 1.13490 1.18671 1.20412 1.27166 1.32608 Alpha virt. eigenvalues -- 1.38852 1.45034 1.45240 1.49148 1.50248 Alpha virt. eigenvalues -- 1.52475 1.54229 1.76478 1.78944 1.84416 Alpha virt. eigenvalues -- 1.89006 1.89217 1.94581 1.96431 1.98360 Alpha virt. eigenvalues -- 2.06617 2.09629 2.09646 2.14898 2.18725 Alpha virt. eigenvalues -- 2.19748 2.25788 2.28333 2.32225 2.44900 Alpha virt. eigenvalues -- 2.46361 2.48836 2.58300 2.59236 2.67600 Alpha virt. eigenvalues -- 2.72849 2.74129 2.74221 2.82745 2.88700 Alpha virt. eigenvalues -- 3.08641 3.42050 3.83592 4.09407 4.12511 Alpha virt. eigenvalues -- 4.13763 4.33765 4.36884 4.69940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.490838 0.541577 -0.009817 -0.037035 -0.009817 0.541578 2 C 0.541577 4.978819 0.546118 -0.042600 -0.043085 -0.054852 3 C -0.009817 0.546118 4.834116 0.550816 -0.024058 -0.043085 4 C -0.037035 -0.042600 0.550816 4.876097 0.550817 -0.042599 5 C -0.009817 -0.043085 -0.024058 0.550817 4.834115 0.546118 6 C 0.541578 -0.054852 -0.043085 -0.042599 0.546118 4.978818 7 H -0.046402 0.348626 -0.040979 0.004876 0.000381 0.005904 8 H 0.003775 -0.040746 0.355217 -0.043042 0.004775 0.000905 9 H 0.000756 0.004779 -0.043396 0.359086 -0.043396 0.004779 10 H 0.003775 0.000905 0.004775 -0.043042 0.355217 -0.040746 11 H -0.046402 0.005904 0.000381 0.004876 -0.040979 0.348626 12 N 0.307269 -0.069709 0.004760 0.000606 0.004760 -0.069709 13 H -0.022605 0.005593 -0.000160 0.000005 -0.000059 -0.009104 14 H -0.022606 -0.009104 -0.000059 0.000005 -0.000160 0.005593 7 8 9 10 11 12 1 C -0.046402 0.003775 0.000756 0.003775 -0.046402 0.307269 2 C 0.348626 -0.040746 0.004779 0.000905 0.005904 -0.069709 3 C -0.040979 0.355217 -0.043396 0.004775 0.000381 0.004760 4 C 0.004876 -0.043042 0.359086 -0.043042 0.004876 0.000606 5 C 0.000381 0.004775 -0.043396 0.355217 -0.040979 0.004760 6 C 0.005904 0.000905 0.004779 -0.040746 0.348626 -0.069709 7 H 0.622337 -0.006304 -0.000179 0.000016 -0.000185 -0.008143 8 H -0.006304 0.607132 -0.005599 -0.000203 0.000016 -0.000122 9 H -0.000179 -0.005599 0.608931 -0.005599 -0.000179 0.000004 10 H 0.000016 -0.000203 -0.005599 0.607132 -0.006304 -0.000122 11 H -0.000185 0.000016 -0.000179 -0.006304 0.622336 -0.008143 12 N -0.008143 -0.000122 0.000004 -0.000122 -0.008143 6.997503 13 H -0.000119 0.000004 0.000000 -0.000009 0.005878 0.310998 14 H 0.005879 -0.000009 0.000000 0.000004 -0.000119 0.310998 13 14 1 C -0.022605 -0.022606 2 C 0.005593 -0.009104 3 C -0.000160 -0.000059 4 C 0.000005 0.000005 5 C -0.000059 -0.000160 6 C -0.009104 0.005593 7 H -0.000119 0.005879 8 H 0.000004 -0.000009 9 H 0.000000 0.000000 10 H -0.000009 0.000004 11 H 0.005878 -0.000119 12 N 0.310998 0.310998 13 H 0.425671 -0.031799 14 H -0.031799 0.425671 Mulliken atomic charges: 1 1 C 0.305116 2 C -0.172228 3 C -0.134628 4 C -0.138866 5 C -0.134628 6 C -0.172228 7 H 0.114292 8 H 0.124200 9 H 0.120012 10 H 0.124200 11 H 0.114293 12 N -0.780950 13 H 0.315707 14 H 0.315707 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.305116 2 C -0.057936 3 C -0.010428 4 C -0.018854 5 C -0.010428 6 C -0.057935 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.149536 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.507815 2 C -0.145643 3 C 0.096009 4 C -0.159139 5 C 0.096010 6 C -0.145644 7 H 0.007524 8 H 0.010281 9 H 0.013463 10 H 0.010281 11 H 0.007525 12 N -0.653008 13 H 0.177263 14 H 0.177262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.507815 2 C -0.138119 3 C 0.106290 4 C -0.145676 5 C 0.106291 6 C -0.138119 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.298484 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.3288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2589 Y= 0.0000 Z= 1.0416 Tot= 1.6340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3518 YY= -36.3102 ZZ= -45.3083 XY= -0.0001 XZ= -3.5081 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3050 YY= 2.3466 ZZ= -6.6515 XY= -0.0001 XZ= -3.5081 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3028 YYY= 0.0000 ZZZ= 0.8198 XYY= -5.2695 XXY= 0.0003 XXZ= 10.0168 XZZ= -2.5597 YZZ= 0.0000 YYZ= 0.5142 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -492.0622 YYYY= -281.6805 ZZZZ= -47.1178 XXXY= -0.0007 XXXZ= -29.8517 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -3.0624 ZZZY= -0.0001 XXYY= -122.1671 XXZZ= -111.8610 YYZZ= -63.4635 XXYZ= -0.0006 YYXZ= -2.3206 ZZXY= 0.0001 N-N= 2.709427134980D+02 E-N=-1.208639242345D+03 KE= 2.847798221950D+02 Exact polarizability: 91.508 0.000 76.311 -0.397 0.000 24.491 Approx polarizability: 148.782 0.000 126.754 1.032 0.000 36.455 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134214 0.000000422 -0.000282824 2 6 -0.000049129 0.000026103 0.000342479 3 6 0.000018146 -0.000023781 0.000168521 4 6 -0.000002031 0.000001725 0.000306919 5 6 0.000016902 0.000021980 0.000168580 6 6 -0.000048139 -0.000026498 0.000342646 7 1 0.000011078 0.000001842 -0.000213534 8 1 -0.000005996 0.000004434 -0.000201312 9 1 0.000003317 -0.000000175 -0.000225324 10 1 -0.000005986 -0.000004275 -0.000201327 11 1 0.000010899 -0.000001776 -0.000213510 12 7 0.000257905 0.000000067 0.000979424 13 1 -0.000036313 -0.000061775 -0.000485524 14 1 -0.000036439 0.000061707 -0.000485213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979424 RMS 0.000230016 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. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9427134980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 119 RedAO= T NBF= 119 NBsUse= 119 1.00D-06 NBFU= 119 The nuclear repulsion energy is now 270.9427134980 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) = -287.602666308 A.U. after 9 cycles Convg = 0.4740D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33752 -10.22224 -10.18137 -10.18135 -10.17676 Alpha occ. eigenvalues -- -10.17676 -10.17180 -0.91281 -0.82655 -0.73493 Alpha occ. eigenvalues -- -0.71666 -0.60351 -0.58952 -0.51604 -0.50169 Alpha occ. eigenvalues -- -0.47116 -0.42446 -0.41806 -0.41006 -0.37328 Alpha occ. eigenvalues -- -0.34962 -0.33354 -0.30199 -0.24058 -0.19823 Alpha virt. eigenvalues -- 0.00924 0.02385 0.08295 0.10343 0.12489 Alpha virt. eigenvalues -- 0.16374 0.16674 0.17657 0.19530 0.19577 Alpha virt. eigenvalues -- 0.26609 0.31298 0.32630 0.35021 0.35647 Alpha virt. eigenvalues -- 0.47705 0.53259 0.54239 0.55856 0.57159 Alpha virt. eigenvalues -- 0.59718 0.60585 0.60823 0.60826 0.62231 Alpha virt. eigenvalues -- 0.62772 0.63847 0.67156 0.68006 0.71045 Alpha virt. eigenvalues -- 0.76607 0.80296 0.84273 0.84291 0.85817 Alpha virt. eigenvalues -- 0.86747 0.89087 0.90649 0.93234 0.94894 Alpha virt. eigenvalues -- 0.97966 0.98691 1.02997 1.04399 1.11460 Alpha virt. eigenvalues -- 1.13503 1.18669 1.20439 1.27159 1.32616 Alpha virt. eigenvalues -- 1.38897 1.45032 1.45230 1.49154 1.50255 Alpha virt. eigenvalues -- 1.52480 1.54270 1.76477 1.78955 1.84426 Alpha virt. eigenvalues -- 1.89026 1.89234 1.94585 1.96429 1.98365 Alpha virt. eigenvalues -- 2.06625 2.09633 2.09658 2.14909 2.18742 Alpha virt. eigenvalues -- 2.19748 2.25792 2.28355 2.32231 2.44915 Alpha virt. eigenvalues -- 2.46379 2.48827 2.58306 2.59242 2.67606 Alpha virt. eigenvalues -- 2.72856 2.74135 2.74228 2.82754 2.88708 Alpha virt. eigenvalues -- 3.08649 3.42057 3.83615 4.09413 4.12516 Alpha virt. eigenvalues -- 4.13771 4.33770 4.36891 4.69947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.487787 0.542380 -0.009872 -0.037027 -0.009872 0.542381 2 C 0.542380 4.977498 0.546220 -0.042667 -0.043113 -0.054283 3 C -0.009872 0.546220 4.834122 0.550959 -0.024117 -0.043113 4 C -0.037027 -0.042667 0.550959 4.875869 0.550960 -0.042667 5 C -0.009872 -0.043113 -0.024117 0.550960 4.834121 0.546219 6 C 0.542381 -0.054283 -0.043113 -0.042667 0.546219 4.977497 7 H -0.046617 0.348627 -0.041000 0.004888 0.000379 0.005908 8 H 0.003763 -0.040678 0.355152 -0.043000 0.004765 0.000911 9 H 0.000763 0.004767 -0.043348 0.359075 -0.043348 0.004767 10 H 0.003763 0.000911 0.004765 -0.043000 0.355152 -0.040678 11 H -0.046617 0.005908 0.000379 0.004888 -0.041000 0.348628 12 N 0.306230 -0.069618 0.004798 0.000596 0.004798 -0.069619 13 H -0.022821 0.005446 -0.000157 0.000004 -0.000050 -0.008628 14 H -0.022822 -0.008627 -0.000050 0.000004 -0.000157 0.005446 7 8 9 10 11 12 1 C -0.046617 0.003763 0.000763 0.003763 -0.046617 0.306230 2 C 0.348627 -0.040678 0.004767 0.000911 0.005908 -0.069618 3 C -0.041000 0.355152 -0.043348 0.004765 0.000379 0.004798 4 C 0.004888 -0.043000 0.359075 -0.043000 0.004888 0.000596 5 C 0.000379 0.004765 -0.043348 0.355152 -0.041000 0.004798 6 C 0.005908 0.000911 0.004767 -0.040678 0.348628 -0.069619 7 H 0.622927 -0.006301 -0.000179 0.000016 -0.000185 -0.008081 8 H -0.006301 0.607002 -0.005591 -0.000204 0.000016 -0.000122 9 H -0.000179 -0.005591 0.608695 -0.005592 -0.000179 0.000004 10 H 0.000016 -0.000204 -0.005592 0.607002 -0.006301 -0.000122 11 H -0.000185 0.000016 -0.000179 -0.006301 0.622926 -0.008081 12 N -0.008081 -0.000122 0.000004 -0.000122 -0.008081 7.006950 13 H -0.000119 0.000004 0.000000 -0.000009 0.005820 0.311862 14 H 0.005820 -0.000009 0.000000 0.000004 -0.000119 0.311862 13 14 1 C -0.022821 -0.022822 2 C 0.005446 -0.008627 3 C -0.000157 -0.000050 4 C 0.000004 0.000004 5 C -0.000050 -0.000157 6 C -0.008628 0.005446 7 H -0.000119 0.005820 8 H 0.000004 -0.000009 9 H 0.000000 0.000000 10 H -0.000009 0.000004 11 H 0.005820 -0.000119 12 N 0.311862 0.311862 13 H 0.419575 -0.031019 14 H -0.031019 0.419576 Mulliken atomic charges: 1 1 C 0.308583 2 C -0.172771 3 C -0.134737 4 C -0.138880 5 C -0.134737 6 C -0.172770 7 H 0.113917 8 H 0.124293 9 H 0.120167 10 H 0.124293 11 H 0.113917 12 N -0.791457 13 H 0.320092 14 H 0.320091 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.308583 2 C -0.058854 3 C -0.010444 4 C -0.018713 5 C -0.010444 6 C -0.058853 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.151274 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.508517 2 C -0.145176 3 C 0.095552 4 C -0.158794 5 C 0.095553 6 C -0.145177 7 H 0.007287 8 H 0.010336 9 H 0.013574 10 H 0.010336 11 H 0.007288 12 N -0.662855 13 H 0.181780 14 H 0.181779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.508517 2 C -0.137888 3 C 0.105888 4 C -0.145220 5 C 0.105888 6 C -0.137889 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.299296 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 686.2946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2626 Y= 0.0000 Z= 1.2768 Tot= 1.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3183 YY= -36.2977 ZZ= -45.3084 XY= -0.0001 XZ= -3.5018 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3232 YY= 2.3438 ZZ= -6.6669 XY= -0.0001 XZ= -3.5018 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4248 YYY= 0.0000 ZZZ= 1.1072 XYY= -5.3195 XXY= 0.0003 XXZ= 10.6364 XZZ= -2.5557 YZZ= 0.0000 YYZ= 0.8590 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.4752 YYYY= -281.6728 ZZZZ= -47.1169 XXXY= -0.0007 XXXZ= -30.0818 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -3.0549 ZZZY= -0.0001 XXYY= -121.9916 XXZZ= -111.8489 YYZZ= -63.4547 XXYZ= -0.0006 YYXZ= -2.2338 ZZXY= 0.0001 N-N= 2.709427134980D+02 E-N=-1.208647677717D+03 KE= 2.847786850353D+02 Exact polarizability: 91.373 0.000 76.279 -0.378 0.000 24.482 Approx polarizability: 148.543 0.000 126.696 1.038 0.000 36.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050558 0.000000434 0.000264742 2 6 -0.000040511 -0.000028238 -0.000335246 3 6 0.000042430 -0.000011444 -0.000170204 4 6 -0.000008860 0.000001722 -0.000306916 5 6 0.000041191 0.000009645 -0.000170146 6 6 -0.000039519 0.000027847 -0.000335082 7 1 0.000011711 -0.000000357 0.000216817 8 1 -0.000004553 0.000001949 0.000202200 9 1 -0.000002558 -0.000000175 0.000227208 10 1 -0.000004543 -0.000001790 0.000202186 11 1 0.000011530 0.000000420 0.000216841 12 7 -0.000187166 0.000000026 -0.000969269 13 1 0.000065205 0.000121787 0.000478267 14 1 0.000065084 -0.000121825 0.000478602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969269 RMS 0.000226580 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 7.9487114562D-05 Isotropic polarizability= 64.08 Bohr**3. 1 2 3 1 0.914445D+02 2 -0.474843D-05 0.762962D+02 3 -0.387546D+00 -0.484790D-04 0.244861D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5027276793D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 2.6174538167D-03 Max difference in off-diagonal hyperpolarizabilities= 2.3778726214D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.252335D+03 K= 2 block: 1 2 1 0.482381D-03 2 -0.274506D+02 0.861140D-03 K= 3 block: 1 2 3 1 0.355863D+02 2 0.709856D-03 0.861266D+01 3 -0.515833D+01 -0.586767D-03 0.234257D+01 Full mass-weighted force constant matrix: Low frequencies --- -3.5227 -0.0010 0.0005 0.0006 12.5989 16.8248 Low frequencies --- 224.6681 286.6595 383.5073 Diagonal vibrational polarizability: 21.8824025 8.0041982 14.6168184 Diagonal vibrational hyperpolarizability: -106.2000350 -0.0024387 44.3073823 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 -- 224.6681 286.6583 383.5063 Red. masses -- 3.6561 1.0388 2.9687 Frc consts -- 0.1087 0.0503 0.2572 IR Inten -- 5.0513 22.6246 0.1688 Raman Activ -- 1.6147 0.7645 0.5310 Depolar (P) -- 0.7137 0.7500 0.7500 Depolar (U) -- 0.8329 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.17 0.00 2 6 0.00 0.00 0.23 0.00 0.01 -0.02 0.05 0.15 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 4 6 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 -0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.00 6 6 0.00 0.00 0.23 0.00 0.01 0.02 -0.05 0.15 0.00 7 1 0.00 0.00 0.31 0.00 0.00 -0.09 0.16 0.21 0.03 8 1 0.00 0.00 -0.05 0.00 0.00 -0.02 0.18 -0.08 0.00 9 1 0.00 0.00 -0.50 0.00 -0.01 0.00 0.00 -0.14 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 0.02 -0.18 -0.08 0.00 11 1 0.00 0.00 0.31 0.00 0.00 0.09 -0.16 0.21 -0.03 12 7 0.02 0.00 -0.24 0.00 0.03 0.00 0.00 -0.26 0.00 13 1 -0.10 0.00 -0.39 0.03 -0.27 -0.65 0.35 -0.40 0.11 14 1 -0.10 0.00 -0.39 -0.03 -0.27 0.65 -0.35 -0.40 -0.11 4 5 6 A A A Frequencies -- 418.0793 508.8656 536.9010 Red. masses -- 3.0974 2.4362 6.3994 Frc consts -- 0.3190 0.3717 1.0869 IR Inten -- 0.3389 48.2055 3.4334 Raman Activ -- 0.0139 0.5416 4.8488 Depolar (P) -- 0.7500 0.5654 0.4909 Depolar (U) -- 0.8571 0.7224 0.6586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.26 -0.26 0.00 0.05 2 6 0.00 0.00 0.22 0.00 0.01 0.00 0.06 -0.16 0.01 3 6 0.00 0.00 -0.22 -0.01 0.01 -0.12 0.12 -0.14 -0.02 4 6 0.00 0.00 0.00 -0.02 0.00 0.18 0.34 0.00 0.04 5 6 0.00 0.00 0.22 -0.01 -0.01 -0.12 0.12 0.14 -0.02 6 6 0.00 0.00 -0.22 0.00 -0.01 0.00 0.06 0.16 0.01 7 1 -0.01 0.00 0.42 -0.01 0.00 -0.34 0.28 -0.03 -0.05 8 1 0.00 0.00 -0.46 0.00 0.00 -0.44 -0.06 -0.04 -0.09 9 1 0.00 0.00 0.00 -0.02 0.00 0.19 0.34 0.00 0.03 10 1 0.00 0.00 0.46 0.00 0.00 -0.44 -0.06 0.04 -0.09 11 1 0.01 0.00 -0.42 -0.01 0.00 -0.34 0.28 0.03 -0.05 12 7 0.00 0.01 0.00 0.05 0.00 -0.03 -0.38 0.00 -0.04 13 1 -0.01 -0.03 -0.11 -0.13 -0.02 -0.31 -0.32 0.02 0.10 14 1 0.01 -0.03 0.11 -0.13 0.02 -0.31 -0.32 -0.02 0.10 7 8 9 A A A Frequencies -- 632.9993 635.9045 704.5746 Red. masses -- 1.4016 6.3531 2.0982 Frc consts -- 0.3309 1.5136 0.6137 IR Inten -- 308.6797 0.2645 9.0203 Raman Activ -- 8.5517 4.2954 0.2943 Depolar (P) -- 0.7450 0.7500 0.7423 Depolar (U) -- 0.8539 0.8571 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.00 -0.13 0.00 0.00 0.00 0.13 2 6 0.00 0.01 0.04 0.24 -0.19 0.00 0.00 0.00 -0.09 3 6 0.00 0.02 -0.03 0.27 0.24 0.00 0.00 0.00 0.16 4 6 -0.04 0.00 0.05 0.00 0.13 0.00 0.00 0.00 -0.12 5 6 0.00 -0.02 -0.03 -0.27 0.24 0.00 0.00 0.00 0.16 6 6 0.00 -0.01 0.04 -0.24 -0.19 0.00 0.00 0.00 -0.09 7 1 -0.02 -0.01 -0.07 0.10 -0.26 0.00 0.00 0.00 -0.54 8 1 0.03 0.01 -0.15 0.14 0.32 0.00 0.01 0.00 -0.09 9 1 -0.03 0.00 -0.02 0.00 -0.31 0.00 0.00 0.00 -0.54 10 1 0.03 -0.01 -0.15 -0.14 0.32 0.00 0.01 0.00 -0.09 11 1 -0.02 0.01 -0.07 -0.10 -0.26 0.00 0.00 0.00 -0.54 12 7 -0.06 0.00 -0.13 0.00 -0.07 0.00 -0.01 0.00 -0.02 13 1 0.29 0.11 0.60 0.03 -0.09 -0.01 0.01 0.02 0.05 14 1 0.29 -0.11 0.60 -0.03 -0.09 0.01 0.01 -0.02 0.05 10 11 12 A A A Frequencies -- 764.0134 827.4034 835.5096 Red. masses -- 1.7145 1.2572 4.1330 Frc consts -- 0.5897 0.5071 1.6999 IR Inten -- 77.8507 0.1172 2.5095 Raman Activ -- 1.0206 7.0100 17.5917 Depolar (P) -- 0.1707 0.7500 0.1347 Depolar (U) -- 0.2916 0.8571 0.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.19 0.00 0.00 0.00 -0.02 0.00 -0.02 2 6 0.01 0.01 -0.07 0.00 0.00 -0.09 0.07 0.17 -0.01 3 6 0.01 0.01 -0.02 0.00 0.00 -0.06 0.14 0.21 0.01 4 6 -0.01 0.00 -0.11 0.00 0.00 0.00 -0.13 0.00 0.03 5 6 0.01 -0.01 -0.02 0.00 0.00 0.06 0.14 -0.21 0.01 6 6 0.01 -0.01 -0.07 0.00 0.00 0.09 0.07 -0.17 -0.01 7 1 0.00 0.01 0.11 0.00 0.00 0.60 0.03 0.15 0.12 8 1 0.02 0.00 0.47 -0.01 0.00 0.36 0.39 0.08 -0.05 9 1 -0.02 0.00 0.68 0.00 0.01 0.00 -0.12 0.00 -0.19 10 1 0.02 0.00 0.47 0.01 0.00 -0.36 0.39 -0.08 -0.05 11 1 0.00 -0.01 0.11 0.00 0.00 -0.60 0.03 -0.15 0.12 12 7 -0.02 0.00 -0.05 0.00 0.01 0.00 -0.24 0.00 0.03 13 1 0.01 0.03 0.07 0.01 -0.02 -0.04 -0.34 -0.02 -0.15 14 1 0.01 -0.03 0.07 -0.01 -0.02 0.04 -0.34 0.02 -0.15 13 14 15 A A A Frequencies -- 878.5381 947.3970 975.0716 Red. masses -- 1.5078 1.3216 1.2194 Frc consts -- 0.6857 0.6989 0.6831 IR Inten -- 11.3525 0.0000 0.2396 Raman Activ -- 3.1783 0.4426 0.6250 Depolar (P) -- 0.7405 0.7500 0.7491 Depolar (U) -- 0.8509 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 -0.01 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.03 3 6 -0.01 -0.01 0.01 0.00 0.00 0.10 0.00 0.00 0.08 4 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.08 5 6 -0.01 0.01 0.01 0.00 0.00 -0.10 0.00 0.00 0.08 6 6 0.00 0.01 -0.11 0.00 0.00 0.06 0.00 0.00 -0.03 7 1 0.00 -0.01 0.55 0.00 0.00 0.35 0.01 0.01 0.26 8 1 -0.03 -0.01 -0.01 0.00 0.00 -0.60 0.00 0.00 -0.54 9 1 0.01 0.00 -0.59 0.00 0.01 0.00 0.00 0.00 0.50 10 1 -0.03 0.01 -0.01 0.00 0.00 0.60 0.00 0.00 -0.54 11 1 0.00 0.01 0.55 0.00 0.00 -0.35 0.01 -0.01 0.26 12 7 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1012.0307 1057.4392 1079.8429 Red. masses -- 5.8978 2.1483 1.6012 Frc consts -- 3.5590 1.4153 1.1001 IR Inten -- 0.6592 1.9466 2.5007 Raman Activ -- 20.4400 12.7930 0.1884 Depolar (P) -- 0.0994 0.1016 0.7500 Depolar (U) -- 0.1808 0.1845 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.09 0.00 2 6 -0.16 0.36 0.00 -0.07 -0.04 0.00 -0.07 0.08 0.00 3 6 -0.04 -0.10 0.00 0.02 0.17 0.00 0.05 0.06 0.00 4 6 0.34 0.00 0.01 0.17 0.00 0.00 0.00 -0.08 0.00 5 6 -0.04 0.10 0.00 0.02 -0.17 0.00 -0.05 0.06 0.00 6 6 -0.16 -0.36 0.00 -0.07 0.04 0.00 0.07 0.08 0.00 7 1 -0.04 0.44 0.01 -0.38 -0.22 0.01 -0.24 -0.01 0.02 8 1 0.03 -0.12 0.01 -0.31 0.37 -0.01 0.25 -0.05 0.00 9 1 0.35 0.00 -0.01 0.19 0.00 0.00 0.00 -0.43 0.00 10 1 0.03 0.12 0.01 -0.31 -0.37 -0.01 -0.25 -0.05 0.00 11 1 -0.04 -0.44 0.01 -0.38 0.22 0.01 0.24 -0.01 -0.02 12 7 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 13 1 0.03 0.02 0.07 0.02 0.00 0.00 -0.48 0.14 -0.10 14 1 0.03 -0.02 0.07 0.02 0.00 0.00 0.48 0.14 0.10 19 20 21 A A A Frequencies -- 1150.8559 1189.9369 1211.6441 Red. masses -- 1.2507 1.0892 1.1281 Frc consts -- 0.9760 0.9087 0.9758 IR Inten -- 2.8700 1.8215 7.4995 Raman Activ -- 4.6293 5.4670 5.8449 Depolar (P) -- 0.7500 0.7500 0.6153 Depolar (U) -- 0.8571 0.8571 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.07 0.02 0.00 0.00 -0.01 0.00 0.05 0.02 0.00 3 6 -0.03 -0.02 0.00 0.04 -0.02 0.00 -0.04 0.03 0.00 4 6 0.00 0.04 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 5 6 0.03 -0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.03 0.00 6 6 -0.07 0.02 0.00 0.00 -0.01 0.00 0.05 -0.02 0.00 7 1 0.41 0.21 0.00 -0.17 -0.10 0.00 0.44 0.24 0.00 8 1 -0.08 0.01 0.00 0.43 -0.24 0.00 -0.42 0.25 0.00 9 1 0.00 0.37 0.00 0.00 0.65 0.00 -0.01 0.00 0.00 10 1 0.08 0.01 0.00 -0.43 -0.24 0.00 -0.42 -0.25 0.00 11 1 -0.41 0.21 0.00 0.17 -0.10 0.00 0.44 -0.24 0.00 12 7 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.43 0.11 -0.09 0.00 0.00 0.00 0.02 0.00 0.01 14 1 0.43 0.11 0.09 0.00 0.00 0.00 0.02 0.00 0.01 22 23 24 A A A Frequencies -- 1316.4586 1368.8107 1377.9031 Red. masses -- 3.1464 5.0338 1.3277 Frc consts -- 3.2128 5.5569 1.4852 IR Inten -- 55.1325 7.5579 0.6417 Raman Activ -- 7.3433 1.3743 0.2299 Depolar (P) -- 0.1061 0.7500 0.7500 Depolar (U) -- 0.1918 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.00 -0.01 0.00 0.22 0.00 0.00 0.11 0.00 2 6 0.09 0.03 0.00 -0.23 -0.13 0.00 0.03 0.02 0.00 3 6 -0.07 -0.08 0.00 0.19 -0.11 0.00 0.06 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.03 0.00 5 6 -0.07 0.08 0.00 -0.19 -0.11 0.00 -0.06 -0.04 0.00 6 6 0.09 -0.03 0.00 0.23 -0.13 0.00 -0.03 0.02 0.00 7 1 -0.33 -0.22 0.00 0.31 0.18 0.00 -0.39 -0.22 0.00 8 1 -0.37 0.08 0.00 -0.01 0.00 0.00 -0.38 0.20 0.00 9 1 -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 0.31 0.00 10 1 -0.37 -0.08 0.00 0.01 0.00 0.00 0.38 0.20 0.00 11 1 -0.33 0.22 0.00 -0.31 0.18 0.00 0.39 -0.22 0.00 12 7 -0.18 0.00 0.01 0.00 -0.03 0.00 0.00 -0.04 0.00 13 1 -0.32 0.04 -0.04 -0.25 0.07 -0.07 -0.21 0.05 -0.05 14 1 -0.32 -0.04 -0.04 0.25 0.07 0.07 0.21 0.05 0.05 25 26 27 A A A Frequencies -- 1519.7368 1552.1911 1646.9443 Red. masses -- 2.3251 2.3653 5.6427 Frc consts -- 3.1640 3.3575 9.0176 IR Inten -- 1.7903 54.6776 4.5862 Raman Activ -- 1.2598 0.9309 3.7453 Depolar (P) -- 0.7500 0.7398 0.7500 Depolar (U) -- 0.8571 0.8505 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 0.17 0.00 0.00 0.00 0.35 0.00 2 6 0.12 -0.03 0.00 -0.06 -0.09 0.00 -0.08 -0.19 0.00 3 6 -0.14 -0.03 0.00 -0.12 0.11 0.00 -0.09 0.20 0.00 4 6 0.00 0.14 0.00 0.11 0.00 0.00 0.00 -0.34 0.00 5 6 0.14 -0.03 0.00 -0.12 -0.11 0.00 0.09 0.20 0.00 6 6 -0.12 -0.03 0.00 -0.06 0.09 0.00 0.08 -0.19 0.00 7 1 -0.20 -0.24 0.00 0.41 0.15 0.00 0.26 -0.01 0.00 8 1 0.22 -0.25 0.00 0.43 -0.20 0.00 0.26 0.02 0.00 9 1 0.00 -0.61 0.00 0.13 0.00 0.00 0.00 0.42 0.00 10 1 -0.22 -0.25 0.00 0.43 0.20 0.00 -0.26 0.02 0.00 11 1 0.20 -0.24 0.00 0.41 -0.15 0.00 -0.26 -0.01 0.00 12 7 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 -0.05 0.00 13 1 -0.21 0.04 -0.04 -0.10 0.02 -0.02 -0.24 0.06 -0.05 14 1 0.21 0.04 0.04 -0.10 -0.02 -0.02 0.24 0.06 0.05 28 29 30 A A A Frequencies -- 1668.4154 1695.4630 3170.1570 Red. masses -- 3.6205 1.2780 1.0858 Frc consts -- 5.9378 2.1646 6.4294 IR Inten -- 37.6412 106.6738 20.1071 Raman Activ -- 18.9880 23.9647 17.9652 Depolar (P) -- 0.6524 0.4906 0.1122 Depolar (U) -- 0.7897 0.6583 0.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.01 -0.06 0.00 -0.02 0.00 0.00 0.00 2 6 -0.22 -0.06 0.00 0.05 0.01 0.00 0.02 -0.04 0.00 3 6 0.21 -0.05 0.00 -0.04 0.01 0.00 0.01 0.03 0.00 4 6 -0.10 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.21 0.05 0.00 -0.04 -0.01 0.00 0.01 -0.03 0.00 6 6 -0.22 0.06 0.00 0.05 -0.01 0.00 0.02 0.04 0.00 7 1 0.23 0.20 0.00 -0.03 -0.04 0.00 -0.29 0.51 0.00 8 1 -0.19 0.17 0.00 0.04 -0.03 0.00 -0.18 -0.32 0.00 9 1 -0.11 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 10 1 -0.19 -0.17 0.00 0.04 0.03 0.00 -0.18 0.32 0.00 11 1 0.23 -0.20 0.00 -0.03 0.04 0.00 -0.29 -0.51 0.00 12 7 0.03 0.00 -0.01 0.10 0.00 -0.02 0.00 0.00 0.00 13 1 -0.37 0.25 0.11 -0.51 0.41 0.23 0.00 0.00 0.00 14 1 -0.37 -0.25 0.11 -0.51 -0.41 0.23 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3171.2451 3187.2129 3192.9213 Red. masses -- 1.0877 1.0896 1.0937 Frc consts -- 6.4447 6.5212 6.5696 IR Inten -- 5.6912 4.0883 47.3201 Raman Activ -- 102.6763 154.0404 27.9609 Depolar (P) -- 0.7500 0.3833 0.7500 Depolar (U) -- 0.8571 0.5542 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.05 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 3 6 -0.01 -0.02 0.00 0.02 0.03 0.00 0.03 0.05 0.00 4 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.03 0.05 0.00 6 6 0.03 0.05 0.00 -0.02 -0.03 0.00 0.01 0.02 0.00 7 1 0.32 -0.56 0.01 0.18 -0.32 0.00 0.14 -0.24 0.00 8 1 0.14 0.25 0.00 -0.22 -0.39 0.00 -0.32 -0.56 0.00 9 1 0.00 0.00 0.00 0.55 0.00 0.00 0.00 0.01 0.00 10 1 -0.14 0.25 0.00 -0.22 0.39 0.00 0.32 -0.56 0.00 11 1 -0.32 -0.56 -0.01 0.18 0.32 0.00 -0.14 -0.24 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3210.5874 3544.9856 3642.9557 Red. masses -- 1.0972 1.0479 1.0978 Frc consts -- 6.6633 7.7592 8.5841 IR Inten -- 19.2895 9.5637 7.2400 Raman Activ -- 230.8901 171.0224 69.7749 Depolar (P) -- 0.1156 0.1530 0.7500 Depolar (U) -- 0.2073 0.2654 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.19 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.81 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.19 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.08 0.00 13 1 0.00 0.00 0.00 0.30 0.59 -0.23 -0.31 -0.58 0.25 14 1 0.00 0.00 0.00 0.30 -0.59 -0.23 0.31 -0.58 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 321.55830 697.843501017.66177 X 0.99997 0.00000 -0.00768 Y 0.00000 1.00000 0.00000 Z 0.00768 0.00000 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26936 0.12412 0.08511 Rotational constants (GHZ): 5.61249 2.58617 1.77342 Zero-point vibrational energy 308204.9 (Joules/Mol) 73.66273 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.25 412.44 551.78 601.52 732.14 (Kelvin) 772.48 910.74 914.92 1013.72 1099.24 1190.45 1202.11 1264.02 1363.09 1402.91 1456.08 1521.42 1553.65 1655.82 1712.05 1743.28 1894.09 1969.41 1982.49 2186.56 2233.25 2369.58 2400.47 2439.39 4561.14 4562.71 4585.68 4593.90 4619.31 5100.44 5241.39 Zero-point correction= 0.117389 (Hartree/Particle) Thermal correction to Energy= 0.123172 Thermal correction to Enthalpy= 0.124116 Thermal correction to Gibbs Free Energy= 0.088239 Sum of electronic and zero-point Energies= -287.484372 Sum of electronic and thermal Energies= -287.478589 Sum of electronic and thermal Enthalpies= -287.477645 Sum of electronic and thermal Free Energies= -287.513521 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.291 23.081 75.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.926 Vibrational 75.514 17.119 9.079 Vibration 1 0.649 1.803 1.921 Vibration 2 0.684 1.698 1.494 Vibration 3 0.753 1.505 1.025 Vibration 4 0.781 1.431 0.899 Vibration 5 0.864 1.230 0.636 Vibration 6 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.258719D-40 -40.587171 -93.455416 Total V=0 0.255812D+14 13.407921 30.872878 Vib (Bot) 0.428634D-53 -53.367913 -122.884161 Vib (Bot) 1 0.878688D+00 -0.056165 -0.129325 Vib (Bot) 2 0.668322D+00 -0.175014 -0.402985 Vib (Bot) 3 0.470295D+00 -0.327630 -0.754395 Vib (Bot) 4 0.420606D+00 -0.376124 -0.866058 Vib (Bot) 5 0.320429D+00 -0.494268 -1.138093 Vib (Bot) 6 0.295956D+00 -0.528773 -1.217546 Vib (V=0) 0.423818D+01 0.627179 1.444133 Vib (V=0) 1 0.151099D+01 0.179260 0.412763 Vib (V=0) 2 0.133466D+01 0.125370 0.288675 Vib (V=0) 3 0.118642D+01 0.074240 0.170943 Vib (V=0) 4 0.115338D+01 0.061974 0.142700 Vib (V=0) 5 0.109386D+01 0.038964 0.089717 Vib (V=0) 6 0.108102D+01 0.033836 0.077909 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352846D+08 7.547585 17.378956 Rotational 0.171063D+06 5.233157 12.049789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019981 -0.000035618 0.000011651 2 6 -0.000023671 -0.000037848 -0.000002403 3 6 -0.000000277 0.000035003 -0.000000187 4 6 -0.000001350 -0.000005806 0.000000289 5 6 0.000028206 0.000017197 -0.000000206 6 6 -0.000020640 -0.000038453 -0.000002598 7 1 0.000006028 0.000010042 -0.000002136 8 1 -0.000000580 -0.000006151 -0.000000229 9 1 -0.000000324 -0.000000214 -0.000000896 10 1 -0.000004881 -0.000003667 -0.000000215 11 1 0.000005610 0.000010075 -0.000002154 12 7 0.000017200 0.000029829 -0.000011660 13 1 0.000033653 -0.000002248 0.000005533 14 1 -0.000018993 0.000027859 0.000005209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038453 RMS 0.000016956 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000020( 1) -0.000036( 15) 0.000012( 29) 2 C -0.000024( 2) -0.000038( 16) -0.000002( 30) 3 C 0.000000( 3) 0.000035( 17) 0.000000( 31) 4 C -0.000001( 4) -0.000006( 18) 0.000000( 32) 5 C 0.000028( 5) 0.000017( 19) 0.000000( 33) 6 C -0.000021( 6) -0.000038( 20) -0.000003( 34) 7 H 0.000006( 7) 0.000010( 21) -0.000002( 35) 8 H -0.000001( 8) -0.000006( 22) 0.000000( 36) 9 H 0.000000( 9) 0.000000( 23) -0.000001( 37) 10 H -0.000005( 10) -0.000004( 24) 0.000000( 38) 11 H 0.000006( 11) 0.000010( 25) -0.000002( 39) 12 N 0.000017( 12) 0.000030( 26) -0.000012( 40) 13 H 0.000034( 13) -0.000002( 27) 0.000006( 41) 14 H -0.000019( 14) 0.000028( 28) 0.000005( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000038453 RMS 0.000016956 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 --- 0.00339 0.00607 0.01488 0.01547 0.02138 Eigenvalues --- 0.02929 0.03887 0.05154 0.05286 0.05875 Eigenvalues --- 0.05890 0.07379 0.07832 0.08822 0.09006 Eigenvalues --- 0.10315 0.13093 0.17497 0.18288 0.19540 Eigenvalues --- 0.21331 0.23399 0.27379 0.38822 0.41497 Eigenvalues --- 0.59150 0.67916 0.81870 0.82728 0.96077 Eigenvalues --- 1.05730 1.05953 1.12225 1.13996 1.28465 Eigenvalues --- 1.28844 Angle between quadratic step and forces= 59.46 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000010 0.000020 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.88335 -0.00002 0.00000 -0.00003 -0.00003 -0.88338 Y1 -1.53677 -0.00004 0.00000 -0.00005 -0.00007 -1.53683 Z1 0.07178 0.00001 0.00000 0.00009 0.00012 0.07189 X2 1.77145 -0.00002 0.00000 -0.00005 -0.00005 1.77140 Y2 -1.49990 -0.00004 0.00000 -0.00004 -0.00005 -1.49996 Z2 0.02238 0.00000 0.00000 -0.00001 0.00000 0.02238 X3 3.07331 0.00000 0.00000 -0.00005 -0.00005 3.07326 Y3 0.78628 0.00004 0.00000 0.00002 0.00001 0.78629 Z3 -0.07200 0.00000 0.00000 0.00000 0.00002 -0.07199 X4 1.77103 0.00000 0.00000 0.00001 0.00000 1.77103 Y4 3.08109 -0.00001 0.00000 0.00001 0.00000 3.08109 Z4 -0.12140 0.00000 0.00000 0.00004 0.00006 -0.12135 X5 -0.86738 0.00003 0.00000 0.00003 0.00003 -0.86735 Y5 3.05140 0.00002 0.00000 -0.00003 -0.00004 3.05136 Z5 -0.07231 0.00000 0.00000 0.00000 0.00002 -0.07229 X6 -2.18766 -0.00002 0.00000 -0.00001 -0.00002 -2.18768 Y6 0.77582 -0.00004 0.00000 -0.00007 -0.00008 0.77574 Z6 0.02208 0.00000 0.00000 -0.00002 0.00000 0.02208 X7 2.80704 0.00001 0.00000 0.00012 0.00012 2.80716 Y7 -3.27585 0.00001 0.00000 0.00007 0.00006 -3.27578 Z7 0.06835 0.00000 0.00000 -0.00012 -0.00011 0.06824 X8 5.12745 0.00000 0.00000 -0.00005 -0.00005 5.12740 Y8 0.76846 -0.00001 0.00000 -0.00012 -0.00013 0.76833 Z8 -0.11204 0.00000 0.00000 -0.00005 -0.00004 -0.11208 X9 2.79304 0.00000 0.00000 0.00000 0.00000 2.79304 Y9 4.85909 0.00000 0.00000 0.00001 0.00000 4.85909 Z9 -0.19802 0.00000 0.00000 0.00004 0.00005 -0.19797 X10 -1.91664 0.00000 0.00000 -0.00008 -0.00009 -1.91673 Y10 4.81743 0.00000 0.00000 -0.00011 -0.00012 4.81732 Z10 -0.11258 0.00000 0.00000 -0.00006 -0.00003 -0.11262 X11 -4.24350 0.00001 0.00000 0.00000 0.00000 -4.24350 Y11 0.77684 0.00001 0.00000 0.00013 0.00012 0.77696 Z11 0.06782 0.00000 0.00000 -0.00014 -0.00011 0.06771 X12 -2.19807 0.00002 0.00000 0.00004 0.00004 -2.19803 Y12 -3.82399 0.00003 0.00000 0.00006 0.00005 -3.82394 Z12 0.28022 -0.00001 0.00000 0.00008 0.00010 0.28032 X13 -3.99061 0.00003 0.00000 0.00015 0.00014 -3.99046 Y13 -3.77647 0.00000 0.00000 0.00009 0.00008 -3.77639 Z13 -0.38925 0.00001 0.00000 -0.00002 0.00001 -0.38924 X14 -1.25469 -0.00002 0.00000 -0.00003 -0.00004 -1.25473 Y14 -5.34907 0.00003 0.00000 0.00018 0.00017 -5.34891 Z14 -0.38895 0.00001 0.00000 -0.00010 -0.00008 -0.38903 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.342622D-08 Optimization completed. -- Stationary point found. 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.00000058,0.00000615,0.00000023,0.00000032,0.00000021,0.00000090,0.000 00488,0.00000367,0.00000022,-0.00000561,-0.00001007,0.00000215,-0.0000 1720,-0.00002983,0.00001166,-0.00003365,0.00000225,-0.00000553,0.00001 899,-0.00002786,-0.00000521|||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 1 hours 16 minutes 52.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 16:30:25 2010.