Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 420. 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 17-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; ------------- Chlorobenzene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.50375 0. -0.00001 Cl 2.26485 -0.00002 -0.00003 C -0.17865 1.21597 -0.00003 C -1.57447 1.20751 -0.00001 C -2.27511 0.00002 0.00003 C -1.57449 -1.20748 0.00005 C -0.17867 -1.21596 0.00003 H 0.37451 2.14934 -0.00006 H -2.11217 2.15167 -0.00003 H -3.36128 0.00003 0.00004 H -2.11221 -2.15164 0.00008 H 0.37447 -2.14935 0.00005 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 0.503755 -0.000005 -0.000006 2 17 0 2.264853 -0.000019 -0.000029 3 6 0 -0.178651 1.215965 -0.000028 4 6 0 -1.574471 1.207507 -0.000010 5 6 0 -2.275107 0.000019 0.000030 6 6 0 -1.574492 -1.207480 0.000050 7 6 0 -0.178672 -1.215962 0.000033 8 1 0 0.374511 2.149340 -0.000059 9 1 0 -2.112168 2.151671 -0.000027 10 1 0 -3.361281 0.000029 0.000044 11 1 0 -2.112205 -2.151635 0.000080 12 1 0 0.374472 -2.149348 0.000048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.761098 0.000000 3 C 1.394368 2.729346 0.000000 4 C 2.403561 4.024739 1.395845 0.000000 5 C 2.778862 4.539960 2.423561 1.396036 0.000000 6 C 2.403561 4.024740 2.796687 2.414986 1.396035 7 C 1.394366 2.729346 2.431927 2.796686 2.423562 8 H 2.153227 2.862365 1.084978 2.164620 3.411752 9 H 3.387146 4.877303 2.148030 1.086538 2.157812 10 H 3.865036 5.626134 3.406997 2.156546 1.086174 11 H 3.387146 4.877303 3.883215 3.401910 2.157812 12 H 2.153227 2.862368 3.410466 3.881604 3.411752 6 7 8 9 10 6 C 0.000000 7 C 1.395846 0.000000 8 H 3.881604 3.410465 0.000000 9 H 3.401910 3.883215 2.486680 0.000000 10 H 2.156546 3.406998 4.309951 2.487940 0.000000 11 H 1.086538 2.148030 4.968113 4.303306 2.487941 12 H 2.164620 1.084978 4.298687 4.968112 4.309950 11 12 11 H 0.000000 12 H 2.486678 0.000000 Stoichiometry C6H5Cl Framework group C1[X(C6H5Cl)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503755 0.000000 -0.000006 2 17 0 2.264853 0.000000 -0.000029 3 6 0 -0.178661 1.215964 -0.000028 4 6 0 -1.574481 1.207493 -0.000010 5 6 0 -2.275107 0.000000 0.000030 6 6 0 -1.574482 -1.207493 0.000050 7 6 0 -0.178662 -1.215964 0.000033 8 1 0 0.374493 2.149343 -0.000059 9 1 0 -2.112186 2.151653 -0.000027 10 1 0 -3.361281 0.000000 0.000044 11 1 0 -2.112187 -2.151653 0.000080 12 1 0 0.374490 -2.149344 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6706487 1.5562696 1.2211371 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.951958445129 0.000000000000 -0.000010505160 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.951958445129 0.000000000000 -0.000010505160 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.951958445129 0.000000000000 -0.000010505160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.951958445129 0.000000000000 -0.000010505160 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 4.279951524317 0.000000000000 -0.000055555853 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl2 Shell 6 SP 6 bf 17 - 20 4.279951524317 0.000000000000 -0.000055555853 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl2 Shell 7 SP 3 bf 21 - 24 4.279951524317 0.000000000000 -0.000055555853 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl2 Shell 8 SP 1 bf 25 - 28 4.279951524317 0.000000000000 -0.000055555853 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 4.279951524317 0.000000000000 -0.000055555853 0.7500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 -0.337621241936 2.297838269019 -0.000053173287 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 11 SP 3 bf 36 - 39 -0.337621241936 2.297838269019 -0.000053173287 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 12 SP 1 bf 40 - 43 -0.337621241936 2.297838269019 -0.000053173287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 -0.337621241936 2.297838269019 -0.000053173287 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 -2.975337441491 2.281831838356 -0.000018976425 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 15 SP 3 bf 51 - 54 -2.975337441491 2.281831838356 -0.000018976425 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 16 SP 1 bf 55 - 58 -2.975337441491 2.281831838356 -0.000018976425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 -2.975337441491 2.281831838356 -0.000018976425 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 -4.299328909657 0.000000000000 0.000056151339 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 19 SP 3 bf 66 - 69 -4.299328909657 0.000000000000 0.000056151339 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 20 SP 1 bf 70 - 73 -4.299328909657 0.000000000000 0.000056151339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 -4.299328909657 0.000000000000 0.000056151339 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 -2.975339596110 -2.281830796781 0.000094876929 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 23 SP 3 bf 81 - 84 -2.975339596110 -2.281830796781 0.000094876929 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 24 SP 1 bf 85 - 88 -2.975339596110 -2.281830796781 0.000094876929 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 -2.975339596110 -2.281830796781 0.000094876929 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 -0.337621550319 -2.297838124604 0.000062029710 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 27 SP 3 bf 96 - 99 -0.337621550319 -2.297838124604 0.000062029710 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 28 SP 1 bf 100 - 103 -0.337621550319 -2.297838124604 0.000062029710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 -0.337621550319 -2.297838124604 0.000062029710 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 30 S 3 bf 110 - 110 0.707689354759 4.061669744868 -0.000112337588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 31 S 1 bf 111 - 111 0.707689354759 4.061669744868 -0.000112337588 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 112 - 112 -3.991452895630 4.066035647597 -0.000051773000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 113 - 113 -3.991452895630 4.066035647597 -0.000051773000 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 114 - 114 -6.351900324748 0.000000000000 0.000082917798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 115 - 115 -6.351900324748 0.000000000000 0.000082917798 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 116 - 116 -3.991454764927 -4.066034807885 0.000151682664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 117 - 117 -3.991454764927 -4.066034807885 0.000151682664 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 38 S 3 bf 118 - 118 0.707684483463 -4.061672286478 0.000091540996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 39 S 1 bf 119 - 119 0.707684483463 -4.061672286478 0.000091540996 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -691.844974448 A.U. after 14 cycles Convg = 0.5001D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 30 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 215 with in-core refinement. Isotropic polarizability for W= 0.000000 65.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.00000 0.00000 110 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 111 2S 0.00000 0.00000 0.00000 0.00000 0.00020 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 113 2S 0.00015 0.00003 0.00049 0.00000 0.00131 114 10 H 1S -0.00019 -0.00049 -0.00023 0.00000 -0.00395 115 2S -0.00309 -0.00726 -0.00298 0.00000 -0.01308 116 11 H 1S 0.03190 0.02438 0.07539 0.00000 0.03997 117 2S 0.01306 0.01501 0.04736 0.00000 0.02484 118 12 H 1S -0.00018 -0.00055 -0.00014 0.00000 -0.00358 119 2S -0.00260 -0.00748 -0.00218 0.00000 -0.01055 86 87 88 89 90 86 3PX 0.04498 87 3PY 0.00000 0.04136 88 3PZ 0.00000 0.00000 0.14778 89 4XX 0.00000 0.00000 0.00000 0.00108 90 4YY 0.00000 0.00000 0.00000 -0.00022 0.00139 91 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00001 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 7 C 1S -0.00131 0.00000 0.00000 -0.00027 0.00000 96 2S 0.02063 -0.00002 0.00000 0.00368 -0.00060 97 2PX 0.01714 0.00004 0.00000 0.00250 -0.00152 98 2PY -0.00002 0.00622 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.03196 0.00000 0.00000 100 3S 0.00971 -0.00006 0.00000 0.00355 -0.00195 101 3PX 0.00235 0.00003 0.00000 0.00094 -0.00179 102 3PY -0.00004 0.00881 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.05132 0.00000 0.00000 104 4XX 0.00070 0.00000 0.00000 -0.00003 -0.00001 105 4YY -0.00169 0.00000 0.00000 -0.00002 0.00003 106 4ZZ -0.00055 0.00000 0.00000 -0.00006 0.00001 107 4XY 0.00000 0.00048 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00134 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 111 2S 0.00009 0.00014 0.00000 0.00000 0.00000 112 9 H 1S 0.00004 0.00017 0.00000 0.00000 0.00000 113 2S 0.00033 0.00195 0.00000 0.00000 -0.00002 114 10 H 1S -0.00093 -0.00122 0.00000 0.00009 -0.00003 115 2S -0.00580 -0.00400 0.00000 0.00090 -0.00062 116 11 H 1S 0.01094 0.03419 0.00000 -0.00083 0.00375 117 2S 0.00918 0.03028 0.00000 -0.00132 0.00376 118 12 H 1S -0.00222 0.00000 0.00000 0.00002 0.00000 119 2S -0.00831 -0.00117 0.00000 -0.00021 0.00018 91 92 93 94 95 91 4ZZ 0.00093 92 4XY 0.00000 0.00151 93 4XZ 0.00000 0.00000 0.00063 94 4YZ 0.00000 0.00000 0.00000 0.00036 95 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05263 96 2S -0.00035 0.00000 0.00000 0.00000 -0.01388 97 2PX -0.00082 -0.00001 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00212 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00213 0.00000 0.00000 100 3S -0.00046 0.00000 0.00000 0.00000 -0.03139 101 3PX -0.00061 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00045 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00143 0.00000 0.00000 104 4XX -0.00007 0.00000 0.00000 0.00000 -0.00141 105 4YY 0.00001 0.00000 0.00000 0.00000 -0.00156 106 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00089 107 4XY 0.00000 -0.00035 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 110 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 10 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 115 2S 0.00008 0.00011 0.00000 0.00000 0.00000 116 11 H 1S -0.00072 0.00340 0.00000 0.00000 0.00000 117 2S -0.00076 0.00072 0.00000 0.00000 0.00023 118 12 H 1S 0.00000 0.00008 0.00000 0.00000 -0.00206 119 2S 0.00008 0.00035 0.00000 0.00000 -0.00126 96 97 98 99 100 96 2S 0.33033 97 2PX 0.00000 0.42235 98 2PY 0.00000 0.00000 0.41711 99 2PZ 0.00000 0.00000 0.00000 0.34008 100 3S 0.21152 0.00000 0.00000 0.00000 0.26049 101 3PX 0.00000 0.07383 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.07156 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.13009 0.00000 104 4XX -0.00136 0.00000 0.00000 0.00000 -0.00149 105 4YY 0.00095 0.00000 0.00000 0.00000 0.00215 106 4ZZ -0.01148 0.00000 0.00000 0.00000 -0.00725 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 111 2S 0.00013 0.00003 0.00046 0.00000 0.00107 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 113 2S 0.00000 0.00001 0.00000 0.00000 0.00023 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 115 2S 0.00014 0.00047 0.00002 0.00000 0.00127 116 11 H 1S -0.00020 -0.00059 -0.00013 0.00000 -0.00419 117 2S -0.00321 -0.00782 -0.00206 0.00000 -0.01396 118 12 H 1S 0.03236 0.02577 0.07418 0.00000 0.04368 119 2S 0.01190 0.01520 0.04496 0.00000 0.02629 101 102 103 104 105 101 3PX 0.04707 102 3PY 0.00000 0.04523 103 3PZ 0.00000 0.00000 0.15547 104 4XX 0.00000 0.00000 0.00000 0.00092 105 4YY 0.00000 0.00000 0.00000 -0.00017 0.00126 106 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00001 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 8 H 1S 0.00004 0.00019 0.00000 0.00000 0.00000 111 2S 0.00038 0.00211 0.00000 0.00000 -0.00002 112 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 113 2S 0.00006 0.00033 0.00000 0.00000 0.00000 114 10 H 1S 0.00027 -0.00003 0.00000 0.00000 0.00000 115 2S 0.00292 -0.00031 0.00000 0.00000 -0.00001 116 11 H 1S -0.00205 0.00010 0.00000 0.00003 0.00000 117 2S -0.00843 -0.00084 0.00000 -0.00014 0.00018 118 12 H 1S 0.01200 0.03313 0.00000 -0.00058 0.00325 119 2S 0.00999 0.02740 0.00000 -0.00082 0.00319 106 107 108 109 110 106 4ZZ 0.00093 107 4XY 0.00000 0.00157 108 4XZ 0.00000 0.00000 0.00059 109 4YZ 0.00000 0.00000 0.00000 0.00040 110 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.21538 111 2S 0.00000 0.00000 0.00000 0.00000 0.10470 112 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00086 114 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 116 11 H 1S 0.00000 0.00009 0.00000 0.00000 0.00000 117 2S 0.00008 0.00039 0.00000 0.00000 0.00000 118 12 H 1S -0.00072 0.00348 0.00000 0.00000 0.00000 119 2S -0.00070 0.00071 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.13742 112 9 H 1S -0.00083 0.21689 113 2S -0.00414 0.10982 0.14731 114 10 H 1S 0.00000 -0.00001 -0.00081 0.21691 115 2S -0.00015 -0.00081 -0.00382 0.11067 0.14956 116 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00081 117 2S 0.00001 0.00000 -0.00018 -0.00081 -0.00382 118 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00016 0.00000 0.00001 0.00000 -0.00015 116 117 118 119 116 11 H 1S 0.21689 117 2S 0.10982 0.14731 118 12 H 1S -0.00001 -0.00086 0.21538 119 2S -0.00083 -0.00414 0.10470 0.13742 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71972 3 2PX 0.59321 4 2PY 0.79949 5 2PZ 0.61756 6 3S 0.50076 7 3PX 0.20260 8 3PY 0.19333 9 3PZ 0.42611 10 4XX 0.01200 11 4YY 0.00353 12 4ZZ -0.02448 13 4XY 0.01495 14 4XZ 0.00689 15 4YZ 0.00698 16 2 Cl 1S 1.99865 17 2S 1.98790 18 2PX 1.98818 19 2PY 1.99234 20 2PZ 1.99244 21 3S 1.46470 22 3PX 0.96897 23 3PY 1.33179 24 3PZ 1.30987 25 4S 0.51900 26 4PX 0.22350 27 4PY 0.63238 28 4PZ 0.63355 29 5XX 0.01674 30 5YY -0.02067 31 5ZZ -0.02148 32 5XY 0.00391 33 5XZ 0.00659 34 5YZ 0.00005 35 3 C 1S 1.99188 36 2S 0.71178 37 2PX 0.76022 38 2PY 0.74686 39 2PZ 0.57632 40 3S 0.51010 41 3PX 0.17842 42 3PY 0.22098 43 3PZ 0.42208 44 4XX 0.00253 45 4YY 0.00928 46 4ZZ -0.02453 47 4XY 0.01387 48 4XZ 0.00509 49 4YZ 0.00328 50 4 C 1S 1.99188 51 2S 0.71201 52 2PX 0.75447 53 2PY 0.75765 54 2PZ 0.56149 55 3S 0.51574 56 3PX 0.18387 57 3PY 0.21752 58 3PZ 0.42237 59 4XX 0.00252 60 4YY 0.01000 61 4ZZ -0.02456 62 4XY 0.01331 63 4XZ 0.00535 64 4YZ 0.00304 65 5 C 1S 1.99187 66 2S 0.71069 67 2PX 0.75233 68 2PY 0.75908 69 2PZ 0.56661 70 3S 0.51052 71 3PX 0.22795 72 3PY 0.17027 73 3PZ 0.42735 74 4XX 0.01483 75 4YY 0.00032 76 4ZZ -0.02436 77 4XY 0.01073 78 4XZ 0.00202 79 4YZ 0.00596 80 6 C 1S 1.99188 81 2S 0.71202 82 2PX 0.75447 83 2PY 0.75765 84 2PZ 0.56149 85 3S 0.51574 86 3PX 0.18387 87 3PY 0.21752 88 3PZ 0.42237 89 4XX 0.00252 90 4YY 0.01000 91 4ZZ -0.02456 92 4XY 0.01331 93 4XZ 0.00535 94 4YZ 0.00304 95 7 C 1S 1.99188 96 2S 0.71178 97 2PX 0.76022 98 2PY 0.74686 99 2PZ 0.57632 100 3S 0.51010 101 3PX 0.17842 102 3PY 0.22098 103 3PZ 0.42208 104 4XX 0.00253 105 4YY 0.00928 106 4ZZ -0.02453 107 4XY 0.01387 108 4XZ 0.00509 109 4YZ 0.00328 110 8 H 1S 0.52946 111 2S 0.31548 112 9 H 1S 0.53230 113 2S 0.32700 114 10 H 1S 0.53258 115 2S 0.33012 116 11 H 1S 0.53230 117 2S 0.32700 118 12 H 1S 0.52946 119 2S 0.31548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927694 0.235660 0.533954 -0.026455 -0.037999 -0.026455 2 Cl 0.235660 16.919323 -0.067079 0.004363 0.000502 0.004363 3 C 0.533954 -0.067079 4.915016 0.533178 -0.034428 -0.038231 4 C -0.026455 0.004363 0.533178 4.848070 0.549371 -0.029051 5 C -0.037999 0.000502 -0.034428 0.549371 4.847029 0.549372 6 C -0.026455 0.004363 -0.038231 -0.029051 0.549372 4.848069 7 C 0.533955 -0.067079 -0.043041 -0.038231 -0.034428 0.533178 8 H -0.042869 -0.000665 0.361351 -0.038265 0.004431 0.000442 9 H 0.004685 -0.000162 -0.042513 0.361143 -0.041401 0.004539 10 H 0.000582 0.000011 0.004823 -0.042409 0.360688 -0.042409 11 H 0.004685 -0.000162 0.000649 0.004539 -0.041401 0.361143 12 H -0.042869 -0.000665 0.004466 0.000442 0.004431 -0.038265 7 8 9 10 11 12 1 C 0.533955 -0.042869 0.004685 0.000582 0.004685 -0.042869 2 Cl -0.067079 -0.000665 -0.000162 0.000011 -0.000162 -0.000665 3 C -0.043041 0.361351 -0.042513 0.004823 0.000649 0.004466 4 C -0.038231 -0.038265 0.361143 -0.042409 0.004539 0.000442 5 C -0.034428 0.004431 -0.041401 0.360688 -0.041401 0.004431 6 C 0.533178 0.000442 0.004539 -0.042409 0.361143 -0.038265 7 C 4.915016 0.004466 0.000649 0.004823 -0.042513 0.361351 8 H 0.004466 0.562198 -0.005845 -0.000158 0.000014 -0.000167 9 H 0.000649 -0.005845 0.583838 -0.005456 -0.000191 0.000014 10 H 0.004823 -0.000158 -0.005456 0.587825 -0.005456 -0.000158 11 H -0.042513 0.000014 -0.000191 -0.005456 0.583838 -0.005845 12 H 0.361351 -0.000167 0.000014 -0.000158 -0.005845 0.562198 Mulliken atomic charges: 1 1 C -0.064567 2 Cl -0.028410 3 C -0.128146 4 C -0.126695 5 C -0.126166 6 C -0.126695 7 C -0.128146 8 H 0.155067 9 H 0.140700 10 H 0.137292 11 H 0.140700 12 H 0.155067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064567 2 Cl -0.028410 3 C 0.026921 4 C 0.014005 5 C 0.011126 6 C 0.014005 7 C 0.026920 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425216 2 Cl -0.351511 3 C -0.115336 4 C 0.019761 5 C -0.042283 6 C 0.019761 7 C -0.115336 8 H 0.049986 9 H 0.018481 10 H 0.022794 11 H 0.018481 12 H 0.049986 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.425216 2 Cl -0.351511 3 C -0.065350 4 C 0.038242 5 C -0.019488 6 C 0.038242 7 C -0.065351 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.6949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9300 Y= 0.0000 Z= 0.0000 Tot= 1.9300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6173 YY= -41.7079 ZZ= -50.1827 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2187 YY= 4.1280 ZZ= -4.3467 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4666 YYY= 0.0000 ZZZ= -0.0002 XYY= -1.1126 XXY= 0.0000 XXZ= 0.0002 XZZ= 5.8936 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.6749 YYYY= -273.2629 ZZZZ= -52.7458 XXXY= 0.0000 XXXZ= 0.0040 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= 0.0054 ZZZY= 0.0035 XXYY= -179.8962 XXZZ= -158.1518 YYZZ= -64.1917 XXYZ= 0.0005 YYXZ= 0.0015 ZZXY= 0.0000 N-N= 3.144962398496D+02 E-N=-2.258675007524D+03 KE= 6.881292703127D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54673 136.90709 2 (A)--O -10.25368 15.88366 3 (A)--O -10.20476 15.87744 4 (A)--O -10.20475 15.87804 5 (A)--O -10.20353 15.88202 6 (A)--O -10.20349 15.88221 7 (A)--O -10.20011 15.88220 8 (A)--O -9.46306 21.54761 9 (A)--O -7.22697 20.52940 10 (A)--O -7.21734 20.55510 11 (A)--O -7.21704 20.55065 12 (A)--O -0.88897 1.95324 13 (A)--O -0.83477 2.16443 14 (A)--O -0.75887 1.60623 15 (A)--O -0.73422 1.99290 16 (A)--O -0.61999 1.46750 17 (A)--O -0.60136 1.62673 18 (A)--O -0.52637 1.13637 19 (A)--O -0.47032 1.50725 20 (A)--O -0.46614 1.45393 21 (A)--O -0.43494 1.21575 22 (A)--O -0.43137 1.63796 23 (A)--O -0.39374 1.15333 24 (A)--O -0.36376 1.63362 25 (A)--O -0.36286 1.42528 26 (A)--O -0.33188 1.73024 27 (A)--O -0.31120 2.33620 28 (A)--O -0.26283 1.12371 29 (A)--O -0.24641 1.52454 30 (A)--V -0.01253 1.35996 31 (A)--V -0.01171 1.45360 32 (A)--V 0.02941 2.06432 33 (A)--V 0.10427 1.15826 34 (A)--V 0.13465 0.97074 35 (A)--V 0.14616 1.66998 36 (A)--V 0.15647 1.18705 37 (A)--V 0.17602 1.18504 38 (A)--V 0.17877 1.25319 39 (A)--V 0.26323 1.53469 40 (A)--V 0.28771 1.60387 41 (A)--V 0.29315 1.47540 42 (A)--V 0.29413 1.51193 43 (A)--V 0.40089 2.19572 44 (A)--V 0.41730 2.65315 45 (A)--V 0.41895 2.16342 46 (A)--V 0.44605 2.60597 47 (A)--V 0.47776 1.59010 48 (A)--V 0.52025 2.04010 49 (A)--V 0.52606 2.02417 50 (A)--V 0.55366 2.55127 51 (A)--V 0.58130 2.57626 52 (A)--V 0.58213 2.03977 53 (A)--V 0.58726 2.03271 54 (A)--V 0.59658 2.50567 55 (A)--V 0.60187 2.07795 56 (A)--V 0.60294 2.09705 57 (A)--V 0.61106 1.98400 58 (A)--V 0.65077 2.19504 59 (A)--V 0.65184 2.26434 60 (A)--V 0.72604 2.31207 61 (A)--V 0.75482 2.43289 62 (A)--V 0.81648 2.68490 63 (A)--V 0.82815 2.72683 64 (A)--V 0.83382 2.75311 65 (A)--V 0.85231 2.49709 66 (A)--V 0.85865 2.55198 67 (A)--V 0.87520 2.62006 68 (A)--V 0.91709 2.60498 69 (A)--V 0.91880 2.60710 70 (A)--V 0.92110 2.47450 71 (A)--V 0.94783 2.54077 72 (A)--V 0.95115 2.98175 73 (A)--V 1.02766 2.22114 74 (A)--V 1.07042 2.33640 75 (A)--V 1.10249 2.83862 76 (A)--V 1.11039 2.29032 77 (A)--V 1.14472 2.39350 78 (A)--V 1.21325 2.48530 79 (A)--V 1.24084 2.39890 80 (A)--V 1.34338 2.77957 81 (A)--V 1.40158 2.56747 82 (A)--V 1.42096 2.74534 83 (A)--V 1.42415 2.50641 84 (A)--V 1.46206 2.66481 85 (A)--V 1.47784 2.66857 86 (A)--V 1.49801 2.68968 87 (A)--V 1.55636 2.79925 88 (A)--V 1.75321 2.96557 89 (A)--V 1.78563 3.19431 90 (A)--V 1.84132 3.27200 91 (A)--V 1.86986 3.21862 92 (A)--V 1.95754 3.50405 93 (A)--V 1.96536 3.48643 94 (A)--V 2.05283 3.65899 95 (A)--V 2.06714 3.67146 96 (A)--V 2.13341 3.34950 97 (A)--V 2.13390 3.55696 98 (A)--V 2.13579 3.33963 99 (A)--V 2.14801 3.54793 100 (A)--V 2.28892 3.56357 101 (A)--V 2.29002 3.55292 102 (A)--V 2.30673 3.54207 103 (A)--V 2.51408 4.04400 104 (A)--V 2.55576 4.03809 105 (A)--V 2.63785 3.92821 106 (A)--V 2.65433 4.53616 107 (A)--V 2.69557 4.48791 108 (A)--V 2.71681 4.54849 109 (A)--V 2.72453 4.52255 110 (A)--V 2.76231 4.22493 111 (A)--V 3.00489 4.94572 112 (A)--V 3.36873 5.32762 113 (A)--V 4.05117 10.56593 114 (A)--V 4.08792 10.29250 115 (A)--V 4.10173 10.19672 116 (A)--V 4.25202 12.33399 117 (A)--V 4.31403 10.14093 118 (A)--V 4.35503 12.01977 119 (A)--V 4.64946 10.48281 Total kinetic energy from orbitals= 6.881292703127D+02 Exact polarizability: 97.784 0.000 74.363 -0.001 -0.001 25.727 Approx polarizability: 153.860 0.000 125.766 -0.001 -0.002 38.480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162266 -0.000000315 -0.000000170 2 17 0.000016261 -0.000000004 0.000000046 3 6 0.000173142 0.000053068 0.000000036 4 6 -0.000069064 -0.000010849 0.000000045 5 6 0.000082950 0.000000484 -0.000000074 6 6 -0.000068058 0.000010429 0.000000071 7 6 0.000172451 -0.000053042 0.000000003 8 1 -0.000037135 -0.000031710 0.000000022 9 1 -0.000034432 -0.000012685 0.000000016 10 1 -0.000002492 0.000000065 -0.000000012 11 1 -0.000034440 0.000012708 0.000000005 12 1 -0.000036917 0.000031851 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173142 RMS 0.000056743 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000162( 1) 0.000000( 13) 0.000000( 25) 2 Cl 0.000016( 2) 0.000000( 14) 0.000000( 26) 3 C 0.000173( 3) 0.000053( 15) 0.000000( 27) 4 C -0.000069( 4) -0.000011( 16) 0.000000( 28) 5 C 0.000083( 5) 0.000000( 17) 0.000000( 29) 6 C -0.000068( 6) 0.000010( 18) 0.000000( 30) 7 C 0.000172( 7) -0.000053( 19) 0.000000( 31) 8 H -0.000037( 8) -0.000032( 20) 0.000000( 32) 9 H -0.000034( 9) -0.000013( 21) 0.000000( 33) 10 H -0.000002( 10) 0.000000( 22) 0.000000( 34) 11 H -0.000034( 11) 0.000013( 23) 0.000000( 35) 12 H -0.000037( 12) 0.000032( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000173142 RMS 0.000056743 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 314.4962398496 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) = -691.846583748 A.U. after 10 cycles Convg = 0.3455D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 65.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55003 -10.25317 -10.20339 -10.20339 -10.20050 Alpha occ. eigenvalues -- -10.20047 -10.19634 -9.46643 -7.23026 -7.22074 Alpha occ. eigenvalues -- -7.22047 -0.88931 -0.83449 -0.75672 -0.73273 Alpha occ. eigenvalues -- -0.61782 -0.59935 -0.52429 -0.46865 -0.46416 Alpha occ. eigenvalues -- -0.43279 -0.43025 -0.39331 -0.36156 -0.36065 Alpha occ. eigenvalues -- -0.33260 -0.31454 -0.26056 -0.24554 Alpha virt. eigenvalues -- -0.01020 -0.00966 0.02753 0.10876 0.13729 Alpha virt. eigenvalues -- 0.14847 0.15834 0.18124 0.18205 0.26376 Alpha virt. eigenvalues -- 0.28823 0.29612 0.29709 0.39763 0.41339 Alpha virt. eigenvalues -- 0.41745 0.44181 0.47924 0.52256 0.52829 Alpha virt. eigenvalues -- 0.55611 0.58272 0.58464 0.58947 0.59774 Alpha virt. eigenvalues -- 0.60435 0.60638 0.61350 0.65324 0.65355 Alpha virt. eigenvalues -- 0.72846 0.75401 0.81695 0.83056 0.83884 Alpha virt. eigenvalues -- 0.85464 0.85898 0.87154 0.91896 0.91981 Alpha virt. eigenvalues -- 0.92063 0.94835 0.95377 1.02913 1.07196 Alpha virt. eigenvalues -- 1.10173 1.11316 1.14693 1.21484 1.24296 Alpha virt. eigenvalues -- 1.34220 1.40403 1.42290 1.42661 1.46406 Alpha virt. eigenvalues -- 1.48073 1.50049 1.55709 1.75540 1.78780 Alpha virt. eigenvalues -- 1.84305 1.87294 1.95970 1.96730 2.05509 Alpha virt. eigenvalues -- 2.06905 2.13549 2.13618 2.13805 2.15026 Alpha virt. eigenvalues -- 2.29103 2.29236 2.30894 2.51625 2.55806 Alpha virt. eigenvalues -- 2.64011 2.65644 2.69781 2.71887 2.72689 Alpha virt. eigenvalues -- 2.76458 3.00712 3.37100 4.05171 4.09110 Alpha virt. eigenvalues -- 4.10394 4.25149 4.31630 4.35495 4.65159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933169 0.230086 0.535063 -0.026547 -0.038106 -0.026546 2 Cl 0.230086 16.941945 -0.067161 0.004395 0.000482 0.004395 3 C 0.535063 -0.067161 4.912755 0.534078 -0.034563 -0.038510 4 C -0.026547 0.004395 0.534078 4.845191 0.549478 -0.029311 5 C -0.038106 0.000482 -0.034563 0.549478 4.842341 0.549479 6 C -0.026546 0.004395 -0.038510 -0.029311 0.549479 4.845191 7 C 0.535063 -0.067161 -0.041487 -0.038510 -0.034563 0.534078 8 H -0.044543 -0.000758 0.361201 -0.037932 0.004473 0.000434 9 H 0.004656 -0.000164 -0.042732 0.361917 -0.039920 0.004483 10 H 0.000605 0.000011 0.004714 -0.041102 0.362040 -0.041102 11 H 0.004656 -0.000164 0.000663 0.004483 -0.039920 0.361917 12 H -0.044543 -0.000758 0.004463 0.000434 0.004473 -0.037932 7 8 9 10 11 12 1 C 0.535063 -0.044543 0.004656 0.000605 0.004656 -0.044543 2 Cl -0.067161 -0.000758 -0.000164 0.000011 -0.000164 -0.000758 3 C -0.041487 0.361201 -0.042732 0.004714 0.000663 0.004463 4 C -0.038510 -0.037932 0.361917 -0.041102 0.004483 0.000434 5 C -0.034563 0.004473 -0.039920 0.362040 -0.039920 0.004473 6 C 0.534078 0.000434 0.004483 -0.041102 0.361917 -0.037932 7 C 4.912755 0.004463 0.000663 0.004714 -0.042732 0.361201 8 H 0.004463 0.568230 -0.005844 -0.000156 0.000014 -0.000169 9 H 0.000663 -0.005844 0.575535 -0.005269 -0.000187 0.000014 10 H 0.004714 -0.000156 -0.005269 0.571873 -0.005269 -0.000156 11 H -0.042732 0.000014 -0.000187 -0.005269 0.575535 -0.005844 12 H 0.361201 -0.000169 0.000014 -0.000156 -0.005844 0.568230 Mulliken atomic charges: 1 1 C -0.063012 2 Cl -0.045149 3 C -0.128484 4 C -0.126575 5 C -0.125693 6 C -0.126575 7 C -0.128484 8 H 0.150588 9 H 0.146849 10 H 0.149098 11 H 0.146849 12 H 0.150588 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063012 2 Cl -0.045149 3 C 0.022104 4 C 0.020273 5 C 0.023405 6 C 0.020274 7 C 0.022104 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.422347 2 Cl -0.366735 3 C -0.114209 4 C 0.018455 5 C -0.037549 6 C 0.018455 7 C -0.114209 8 H 0.046789 9 H 0.023643 10 H 0.032579 11 H 0.023643 12 H 0.046789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.422347 2 Cl -0.366735 3 C -0.067420 4 C 0.042099 5 C -0.004970 6 C 0.042099 7 C -0.067420 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.4724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3988 Y= 0.0000 Z= 0.0000 Tot= 2.3988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3602 YY= -41.6583 ZZ= -50.1901 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3760 YY= 4.0779 ZZ= -4.4539 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7235 YYY= 0.0000 ZZZ= -0.0002 XYY= -1.8603 XXY= 0.0000 XXZ= 0.0003 XZZ= 5.6005 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -780.4772 YYYY= -272.8606 ZZZZ= -52.7690 XXXY= 0.0000 XXXZ= 0.0039 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= 0.0054 ZZZY= 0.0035 XXYY= -178.9138 XXZZ= -158.0378 YYZZ= -64.1720 XXYZ= 0.0005 YYXZ= 0.0015 ZZXY= 0.0000 N-N= 3.144962398496D+02 E-N=-2.258712708117D+03 KE= 6.881300660294D+02 Exact polarizability: 97.422 0.000 74.336 -0.001 -0.001 25.731 Approx polarizability: 153.123 0.000 125.779 -0.001 -0.002 38.482 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002441945 -0.000000317 -0.000000139 2 17 0.001626011 -0.000000004 0.000000027 3 6 0.000665366 -0.000087948 0.000000035 4 6 -0.000155377 0.000060388 0.000000046 5 6 -0.000086836 0.000000484 -0.000000069 6 6 -0.000154372 -0.000060809 0.000000076 7 6 0.000664676 0.000087977 -0.000000005 8 1 -0.000104015 0.000073410 0.000000017 9 1 -0.000046676 -0.000144594 0.000000017 10 1 0.000183650 0.000000065 -0.000000017 11 1 -0.000046684 0.000144617 -0.000000001 12 1 -0.000103798 -0.000073270 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002441945 RMS 0.000518601 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 314.4962398496 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) = -691.843714343 A.U. after 10 cycles Convg = 0.3516D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 66.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54348 -10.25421 -10.20678 -10.20674 -10.20593 Alpha occ. eigenvalues -- -10.20592 -10.20389 -9.45975 -7.22375 -7.21401 Alpha occ. eigenvalues -- -7.21366 -0.88887 -0.83496 -0.76105 -0.73568 Alpha occ. eigenvalues -- -0.62219 -0.60343 -0.52858 -0.47210 -0.46815 Alpha occ. eigenvalues -- -0.43714 -0.43245 -0.39439 -0.36576 -0.36509 Alpha occ. eigenvalues -- -0.33114 -0.30781 -0.26511 -0.24714 Alpha virt. eigenvalues -- -0.01486 -0.01379 0.03109 0.09948 0.13157 Alpha virt. eigenvalues -- 0.14387 0.15424 0.17064 0.17669 0.26269 Alpha virt. eigenvalues -- 0.28651 0.29072 0.29114 0.40351 0.42034 Alpha virt. eigenvalues -- 0.42195 0.45017 0.47631 0.51788 0.52382 Alpha virt. eigenvalues -- 0.55119 0.57961 0.57987 0.58496 0.59534 Alpha virt. eigenvalues -- 0.59741 0.60150 0.60889 0.64837 0.65013 Alpha virt. eigenvalues -- 0.72373 0.75559 0.81567 0.82529 0.82871 Alpha virt. eigenvalues -- 0.85038 0.85846 0.87882 0.91370 0.91739 Alpha virt. eigenvalues -- 0.92324 0.94740 0.94888 1.02621 1.06852 Alpha virt. eigenvalues -- 1.10358 1.10764 1.14250 1.21170 1.23870 Alpha virt. eigenvalues -- 1.34454 1.39909 1.41905 1.42170 1.46003 Alpha virt. eigenvalues -- 1.47495 1.49553 1.55564 1.75100 1.78345 Alpha virt. eigenvalues -- 1.83955 1.86676 1.95537 1.96345 2.05057 Alpha virt. eigenvalues -- 2.06524 2.13131 2.13161 2.13352 2.14575 Alpha virt. eigenvalues -- 2.28680 2.28768 2.30452 2.51189 2.55344 Alpha virt. eigenvalues -- 2.63559 2.65221 2.69332 2.71473 2.72217 Alpha virt. eigenvalues -- 2.76003 3.00266 3.36644 4.05054 4.08477 Alpha virt. eigenvalues -- 4.09949 4.25240 4.31175 4.35520 4.64734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922947 0.240982 0.532667 -0.026350 -0.037902 -0.026350 2 Cl 0.240982 16.896903 -0.067012 0.004330 0.000522 0.004330 3 C 0.532667 -0.067012 4.917681 0.532115 -0.034304 -0.037927 4 C -0.026350 0.004330 0.532115 4.851179 0.549213 -0.028793 5 C -0.037902 0.000522 -0.034304 0.549213 4.852067 0.549214 6 C -0.026350 0.004330 -0.037927 -0.028793 0.549214 4.851179 7 C 0.532667 -0.067012 -0.044676 -0.037927 -0.034304 0.532114 8 H -0.041233 -0.000575 0.361468 -0.038579 0.004389 0.000450 9 H 0.004715 -0.000160 -0.042277 0.360290 -0.042921 0.004597 10 H 0.000558 0.000011 0.004937 -0.043757 0.359071 -0.043757 11 H 0.004715 -0.000160 0.000635 0.004597 -0.042921 0.360290 12 H -0.041233 -0.000575 0.004469 0.000450 0.004389 -0.038579 7 8 9 10 11 12 1 C 0.532667 -0.041233 0.004715 0.000558 0.004715 -0.041233 2 Cl -0.067012 -0.000575 -0.000160 0.000011 -0.000160 -0.000575 3 C -0.044676 0.361468 -0.042277 0.004937 0.000635 0.004469 4 C -0.037927 -0.038579 0.360290 -0.043757 0.004597 0.000450 5 C -0.034304 0.004389 -0.042921 0.359071 -0.042921 0.004389 6 C 0.532114 0.000450 0.004597 -0.043757 0.360290 -0.038579 7 C 4.917681 0.004469 0.000635 0.004937 -0.042277 0.361468 8 H 0.004469 0.556246 -0.005846 -0.000159 0.000014 -0.000165 9 H 0.000635 -0.005846 0.592288 -0.005652 -0.000194 0.000014 10 H 0.004937 -0.000159 -0.005652 0.604321 -0.005652 -0.000159 11 H -0.042277 0.000014 -0.000194 -0.005652 0.592288 -0.005846 12 H 0.361468 -0.000165 0.000014 -0.000159 -0.005846 0.556246 Mulliken atomic charges: 1 1 C -0.066182 2 Cl -0.011582 3 C -0.127776 4 C -0.126768 5 C -0.126514 6 C -0.126768 7 C -0.127776 8 H 0.159522 9 H 0.134511 10 H 0.125302 11 H 0.134511 12 H 0.159522 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066182 2 Cl -0.011582 3 C 0.031746 4 C 0.007743 5 C -0.001212 6 C 0.007743 7 C 0.031745 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.428382 2 Cl -0.336382 3 C -0.116603 4 C 0.021205 5 C -0.047069 6 C 0.021205 7 C -0.116603 8 H 0.053179 9 H 0.013311 10 H 0.012885 11 H 0.013311 12 H 0.053179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.428382 2 Cl -0.336382 3 C -0.063424 4 C 0.034516 5 C -0.034184 6 C 0.034516 7 C -0.063424 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.9225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4594 Y= 0.0000 Z= 0.0000 Tot= 1.4594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8791 YY= -41.7593 ZZ= -50.1756 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0589 YY= 4.1787 ZZ= -4.2376 XY= 0.0000 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1864 YYY= 0.0000 ZZZ= -0.0002 XYY= -0.3624 XXY= 0.0000 XXZ= 0.0002 XZZ= 6.1887 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.9944 YYYY= -273.6813 ZZZZ= -52.7233 XXXY= 0.0000 XXXZ= 0.0040 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= 0.0055 ZZZY= 0.0035 XXYY= -180.8896 XXZZ= -158.2687 YYZZ= -64.2131 XXYZ= 0.0006 YYXZ= 0.0015 ZZXY= 0.0000 N-N= 3.144962398496D+02 E-N=-2.258636432449D+03 KE= 6.881283827546D+02 Exact polarizability: 98.175 0.000 74.387 -0.001 -0.001 25.724 Approx polarizability: 154.679 0.000 125.755 -0.001 -0.002 38.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002140239 -0.000000316 -0.000000202 2 17 -0.001549200 -0.000000004 0.000000066 3 6 -0.000330640 0.000213780 0.000000037 4 6 0.000027881 -0.000075890 0.000000043 5 6 0.000240443 0.000000484 -0.000000079 6 6 0.000028887 0.000075470 0.000000066 7 6 -0.000331331 -0.000213752 0.000000011 8 1 0.000035938 -0.000131090 0.000000026 9 1 -0.000033177 0.000128685 0.000000015 10 1 -0.000232012 0.000000065 -0.000000006 11 1 -0.000033185 -0.000128662 0.000000012 12 1 0.000036157 0.000131230 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140239 RMS 0.000456075 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 314.4962398599 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) = -691.845107223 A.U. after 10 cycles Convg = 0.1221D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 65.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54673 -10.25369 -10.20607 -10.20486 -10.20346 Alpha occ. eigenvalues -- -10.20220 -10.20012 -9.46306 -7.22698 -7.21735 Alpha occ. eigenvalues -- -7.21705 -0.88898 -0.83479 -0.75888 -0.73424 Alpha occ. eigenvalues -- -0.62002 -0.60138 -0.52642 -0.47037 -0.46614 Alpha occ. eigenvalues -- -0.43493 -0.43139 -0.39375 -0.36374 -0.36281 Alpha occ. eigenvalues -- -0.33189 -0.31120 -0.26282 -0.24643 Alpha virt. eigenvalues -- -0.01255 -0.01171 0.02936 0.10379 0.13478 Alpha virt. eigenvalues -- 0.14616 0.15618 0.17346 0.18191 0.26314 Alpha virt. eigenvalues -- 0.28756 0.29319 0.29432 0.40083 0.41726 Alpha virt. eigenvalues -- 0.41905 0.44604 0.47775 0.52020 0.52605 Alpha virt. eigenvalues -- 0.55363 0.58128 0.58195 0.58726 0.59648 Alpha virt. eigenvalues -- 0.60200 0.60290 0.61125 0.65074 0.65187 Alpha virt. eigenvalues -- 0.72608 0.75480 0.81572 0.82867 0.83380 Alpha virt. eigenvalues -- 0.85231 0.85875 0.87520 0.91651 0.91952 Alpha virt. eigenvalues -- 0.92110 0.94735 0.95160 1.02766 1.07042 Alpha virt. eigenvalues -- 1.10248 1.11038 1.14474 1.21325 1.24083 Alpha virt. eigenvalues -- 1.34338 1.40155 1.42096 1.42416 1.46203 Alpha virt. eigenvalues -- 1.47784 1.49802 1.55636 1.75320 1.78562 Alpha virt. eigenvalues -- 1.84130 1.86984 1.95755 1.96536 2.05282 Alpha virt. eigenvalues -- 2.06714 2.13340 2.13389 2.13578 2.14801 Alpha virt. eigenvalues -- 2.28892 2.29001 2.30672 2.51407 2.55574 Alpha virt. eigenvalues -- 2.63784 2.65432 2.69556 2.71680 2.72452 Alpha virt. eigenvalues -- 2.76231 3.00488 3.36872 4.05114 4.08787 Alpha virt. eigenvalues -- 4.10177 4.25201 4.31402 4.35502 4.64946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927797 0.235636 0.534635 -0.026249 -0.037995 -0.026656 2 Cl 0.235636 16.919325 -0.067648 0.004433 0.000502 0.004294 3 C 0.534635 -0.067648 4.918940 0.532037 -0.034084 -0.038305 4 C -0.026249 0.004433 0.532037 4.852673 0.549302 -0.029054 5 C -0.037995 0.000502 -0.034084 0.549302 4.847108 0.549349 6 C -0.026656 0.004294 -0.038305 -0.029054 0.549349 4.843747 7 C 0.533173 -0.066506 -0.043043 -0.038165 -0.034772 0.534271 8 H -0.043385 -0.000581 0.360228 -0.039816 0.004523 0.000415 9 H 0.004792 -0.000165 -0.044077 0.359794 -0.042015 0.004634 10 H 0.000582 0.000011 0.004828 -0.043403 0.360688 -0.041412 11 H 0.004580 -0.000158 0.000670 0.004447 -0.040790 0.362304 12 H -0.042352 -0.000746 0.004365 0.000467 0.004341 -0.036762 7 8 9 10 11 12 1 C 0.533173 -0.043385 0.004792 0.000582 0.004580 -0.042352 2 Cl -0.066506 -0.000581 -0.000165 0.000011 -0.000158 -0.000746 3 C -0.043043 0.360228 -0.044077 0.004828 0.000670 0.004365 4 C -0.038165 -0.039816 0.359794 -0.043403 0.004447 0.000467 5 C -0.034772 0.004523 -0.042015 0.360688 -0.040790 0.004341 6 C 0.534271 0.000415 0.004634 -0.041412 0.362304 -0.036762 7 C 4.911373 0.004570 0.000627 0.004819 -0.040997 0.362299 8 H 0.004570 0.574984 -0.006076 -0.000160 0.000014 -0.000167 9 H 0.000627 -0.006076 0.597388 -0.005561 -0.000191 0.000014 10 H 0.004819 -0.000160 -0.005561 0.587817 -0.005355 -0.000156 11 H -0.040997 0.000014 -0.000191 -0.005355 0.570648 -0.005623 12 H 0.362299 -0.000167 0.000014 -0.000156 -0.005623 0.549751 Mulliken atomic charges: 1 1 C -0.064559 2 Cl -0.028398 3 C -0.128547 4 C -0.126466 5 C -0.126157 6 C -0.126826 7 C -0.127651 8 H 0.145450 9 H 0.130834 10 H 0.137301 11 H 0.150451 12 H 0.164568 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064559 2 Cl -0.028398 3 C 0.016903 4 C 0.004368 5 C 0.011144 6 C 0.023625 7 C 0.036917 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425256 2 Cl -0.351486 3 C -0.116431 4 C 0.017843 5 C -0.042260 6 C 0.021706 7 C -0.114260 8 H 0.042858 9 H 0.010397 10 H 0.022806 11 H 0.026503 12 H 0.057068 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.425256 2 Cl -0.351486 3 C -0.073573 4 C 0.028239 5 C -0.019454 6 C 0.048209 7 C -0.057192 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9300 Y= -0.3572 Z= 0.0000 Tot= 1.9627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6175 YY= -41.7106 ZZ= -50.1829 XY= 0.2448 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2195 YY= 4.1264 ZZ= -4.3458 XY= 0.2448 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4647 YYY= -1.8942 ZZZ= -0.0002 XYY= -1.1103 XXY= -1.0215 XXZ= 0.0002 XZZ= 5.8938 YZZ= -0.2024 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.6760 YYYY= -273.2933 ZZZZ= -52.7461 XXXY= 1.5115 XXXZ= 0.0039 YYYX= 1.5698 YYYZ= 0.0020 ZZZX= 0.0054 ZZZY= 0.0035 XXYY= -179.9068 XXZZ= -158.1523 YYZZ= -64.1935 XXYZ= 0.0005 YYXZ= 0.0015 ZZXY= 0.1442 N-N= 3.144962398599D+02 E-N=-2.258674670124D+03 KE= 6.881292554688D+02 Exact polarizability: 97.784 -0.025 74.365 -0.001 -0.001 25.727 Approx polarizability: 153.862 0.032 125.774 -0.001 -0.002 38.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158715 -0.000098855 -0.000000169 2 17 0.000016112 0.000217827 0.000000046 3 6 -0.000002692 0.000023168 0.000000044 4 6 0.000059015 -0.000216521 0.000000053 5 6 0.000080413 0.000194363 -0.000000073 6 6 -0.000201641 -0.000194271 0.000000083 7 6 0.000354097 -0.000084045 0.000000005 8 1 0.000085758 0.000002569 0.000000013 9 1 -0.000172479 0.000118664 0.000000009 10 1 -0.000003096 -0.000117568 -0.000000014 11 1 0.000092938 0.000115345 -0.000000005 12 1 -0.000149710 0.000039325 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354097 RMS 0.000117804 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 314.4962398394 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) = -691.845107222 A.U. after 10 cycles Convg = 0.1221D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 65.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54673 -10.25369 -10.20607 -10.20486 -10.20346 Alpha occ. eigenvalues -- -10.20220 -10.20012 -9.46306 -7.22698 -7.21735 Alpha occ. eigenvalues -- -7.21705 -0.88898 -0.83479 -0.75888 -0.73424 Alpha occ. eigenvalues -- -0.62002 -0.60138 -0.52642 -0.47037 -0.46614 Alpha occ. eigenvalues -- -0.43493 -0.43139 -0.39375 -0.36374 -0.36281 Alpha occ. eigenvalues -- -0.33189 -0.31120 -0.26282 -0.24643 Alpha virt. eigenvalues -- -0.01255 -0.01171 0.02936 0.10379 0.13478 Alpha virt. eigenvalues -- 0.14616 0.15618 0.17346 0.18191 0.26314 Alpha virt. eigenvalues -- 0.28756 0.29319 0.29432 0.40083 0.41726 Alpha virt. eigenvalues -- 0.41905 0.44604 0.47775 0.52020 0.52605 Alpha virt. eigenvalues -- 0.55363 0.58128 0.58195 0.58726 0.59648 Alpha virt. eigenvalues -- 0.60200 0.60290 0.61125 0.65074 0.65187 Alpha virt. eigenvalues -- 0.72608 0.75480 0.81572 0.82867 0.83380 Alpha virt. eigenvalues -- 0.85231 0.85875 0.87520 0.91651 0.91952 Alpha virt. eigenvalues -- 0.92110 0.94735 0.95160 1.02766 1.07042 Alpha virt. eigenvalues -- 1.10248 1.11038 1.14474 1.21325 1.24083 Alpha virt. eigenvalues -- 1.34338 1.40155 1.42096 1.42416 1.46203 Alpha virt. eigenvalues -- 1.47784 1.49802 1.55636 1.75320 1.78562 Alpha virt. eigenvalues -- 1.84130 1.86984 1.95755 1.96536 2.05282 Alpha virt. eigenvalues -- 2.06714 2.13340 2.13389 2.13578 2.14801 Alpha virt. eigenvalues -- 2.28892 2.29001 2.30672 2.51407 2.55574 Alpha virt. eigenvalues -- 2.63784 2.65432 2.69556 2.71680 2.72452 Alpha virt. eigenvalues -- 2.76231 3.00488 3.36872 4.05114 4.08787 Alpha virt. eigenvalues -- 4.10177 4.25201 4.31402 4.35502 4.64946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927797 0.235636 0.533173 -0.026656 -0.037995 -0.026249 2 Cl 0.235636 16.919325 -0.066506 0.004295 0.000502 0.004433 3 C 0.533173 -0.066506 4.911372 0.534272 -0.034772 -0.038165 4 C -0.026656 0.004295 0.534272 4.843748 0.549349 -0.029054 5 C -0.037995 0.000502 -0.034772 0.549349 4.847108 0.549303 6 C -0.026249 0.004433 -0.038165 -0.029054 0.549303 4.852673 7 C 0.534636 -0.067648 -0.043043 -0.038305 -0.034084 0.532036 8 H -0.042352 -0.000746 0.362299 -0.036762 0.004341 0.000467 9 H 0.004580 -0.000158 -0.040997 0.362304 -0.040790 0.004447 10 H 0.000582 0.000011 0.004819 -0.041412 0.360688 -0.043403 11 H 0.004792 -0.000165 0.000627 0.004634 -0.042015 0.359794 12 H -0.043385 -0.000581 0.004570 0.000415 0.004523 -0.039816 7 8 9 10 11 12 1 C 0.534636 -0.042352 0.004580 0.000582 0.004792 -0.043385 2 Cl -0.067648 -0.000746 -0.000158 0.000011 -0.000165 -0.000581 3 C -0.043043 0.362299 -0.040997 0.004819 0.000627 0.004570 4 C -0.038305 -0.036762 0.362304 -0.041412 0.004634 0.000415 5 C -0.034084 0.004341 -0.040790 0.360688 -0.042015 0.004523 6 C 0.532036 0.000467 0.004447 -0.043403 0.359794 -0.039816 7 C 4.918941 0.004365 0.000670 0.004828 -0.044077 0.360228 8 H 0.004365 0.549751 -0.005623 -0.000156 0.000014 -0.000167 9 H 0.000670 -0.005623 0.570648 -0.005355 -0.000191 0.000014 10 H 0.004828 -0.000156 -0.005355 0.587817 -0.005561 -0.000160 11 H -0.044077 0.000014 -0.000191 -0.005561 0.597388 -0.006076 12 H 0.360228 -0.000167 0.000014 -0.000160 -0.006076 0.574984 Mulliken atomic charges: 1 1 C -0.064559 2 Cl -0.028398 3 C -0.127651 4 C -0.126826 5 C -0.126157 6 C -0.126466 7 C -0.128547 8 H 0.164568 9 H 0.150451 10 H 0.137301 11 H 0.130834 12 H 0.145450 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064559 2 Cl -0.028398 3 C 0.036917 4 C 0.023625 5 C 0.011144 6 C 0.004369 7 C 0.016903 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425256 2 Cl -0.351486 3 C -0.114260 4 C 0.021706 5 C -0.042260 6 C 0.017843 7 C -0.116431 8 H 0.057068 9 H 0.026503 10 H 0.022806 11 H 0.010397 12 H 0.042858 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.425256 2 Cl -0.351486 3 C -0.057192 4 C 0.048209 5 C -0.019454 6 C 0.028239 7 C -0.073573 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.6972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9300 Y= 0.3572 Z= 0.0000 Tot= 1.9627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6175 YY= -41.7106 ZZ= -50.1829 XY= -0.2448 XZ= -0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2195 YY= 4.1264 ZZ= -4.3458 XY= -0.2448 XZ= -0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4647 YYY= 1.8942 ZZZ= -0.0002 XYY= -1.1103 XXY= 1.0215 XXZ= 0.0002 XZZ= 5.8938 YZZ= 0.2024 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.6760 YYYY= -273.2933 ZZZZ= -52.7461 XXXY= -1.5115 XXXZ= 0.0040 YYYX= -1.5698 YYYZ= 0.0020 ZZZX= 0.0055 ZZZY= 0.0035 XXYY= -179.9068 XXZZ= -158.1523 YYZZ= -64.1935 XXYZ= 0.0006 YYXZ= 0.0015 ZZXY= -0.1442 N-N= 3.144962398394D+02 E-N=-2.258674670053D+03 KE= 6.881292554698D+02 Exact polarizability: 97.784 0.025 74.365 -0.001 -0.001 25.727 Approx polarizability: 153.862 -0.032 125.774 -0.001 -0.002 38.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158715 0.000098223 -0.000000172 2 17 0.000016112 -0.000217834 0.000000047 3 6 0.000354788 0.000084074 0.000000028 4 6 -0.000202646 0.000193850 0.000000037 5 6 0.000080413 -0.000193394 -0.000000074 6 6 0.000060021 0.000216100 0.000000059 7 6 -0.000003382 -0.000023140 -0.000000001 8 1 -0.000149929 -0.000039184 0.000000030 9 1 0.000092946 -0.000115322 0.000000023 10 1 -0.000003096 0.000117697 -0.000000009 11 1 -0.000172487 -0.000118641 0.000000016 12 1 0.000085975 -0.000002429 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354788 RMS 0.000117838 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 314.4962398496 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) = -691.845020368 A.U. after 7 cycles Convg = 0.8679D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 65.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54673 -10.25369 -10.20476 -10.20475 -10.20354 Alpha occ. eigenvalues -- -10.20349 -10.20011 -9.46306 -7.22698 -7.21735 Alpha occ. eigenvalues -- -7.21704 -0.88897 -0.83478 -0.75887 -0.73422 Alpha occ. eigenvalues -- -0.62000 -0.60137 -0.52638 -0.47032 -0.46615 Alpha occ. eigenvalues -- -0.43494 -0.43137 -0.39374 -0.36376 -0.36286 Alpha occ. eigenvalues -- -0.33188 -0.31120 -0.26283 -0.24642 Alpha virt. eigenvalues -- -0.01253 -0.01171 0.02941 0.10427 0.13465 Alpha virt. eigenvalues -- 0.14615 0.15647 0.17602 0.17877 0.26323 Alpha virt. eigenvalues -- 0.28771 0.29314 0.29413 0.40082 0.41730 Alpha virt. eigenvalues -- 0.41895 0.44612 0.47775 0.52014 0.52612 Alpha virt. eigenvalues -- 0.55368 0.58130 0.58214 0.58716 0.59657 Alpha virt. eigenvalues -- 0.60122 0.60358 0.61115 0.65078 0.65184 Alpha virt. eigenvalues -- 0.72603 0.75483 0.81648 0.82815 0.83382 Alpha virt. eigenvalues -- 0.85231 0.85865 0.87520 0.91709 0.91880 Alpha virt. eigenvalues -- 0.92110 0.94784 0.95115 1.02767 1.07042 Alpha virt. eigenvalues -- 1.10249 1.11039 1.14472 1.21326 1.24084 Alpha virt. eigenvalues -- 1.34337 1.40157 1.42096 1.42414 1.46206 Alpha virt. eigenvalues -- 1.47784 1.49801 1.55636 1.75321 1.78563 Alpha virt. eigenvalues -- 1.84131 1.86986 1.95754 1.96536 2.05283 Alpha virt. eigenvalues -- 2.06714 2.13341 2.13390 2.13579 2.14801 Alpha virt. eigenvalues -- 2.28892 2.29002 2.30672 2.51408 2.55575 Alpha virt. eigenvalues -- 2.63785 2.65433 2.69557 2.71681 2.72453 Alpha virt. eigenvalues -- 2.76230 3.00488 3.36872 4.05116 4.08792 Alpha virt. eigenvalues -- 4.10172 4.25201 4.31403 4.35503 4.64946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927750 0.235650 0.533932 -0.026453 -0.038002 -0.026453 2 Cl 0.235650 16.919346 -0.067084 0.004363 0.000502 0.004363 3 C 0.533932 -0.067084 4.915055 0.533166 -0.034427 -0.038234 4 C -0.026453 0.004363 0.533166 4.848096 0.549360 -0.029051 5 C -0.038002 0.000502 -0.034427 0.549360 4.847056 0.549361 6 C -0.026453 0.004363 -0.038234 -0.029051 0.549361 4.848097 7 C 0.533932 -0.067084 -0.043036 -0.038234 -0.034428 0.533166 8 H -0.042871 -0.000666 0.361353 -0.038266 0.004431 0.000442 9 H 0.004685 -0.000162 -0.042515 0.361144 -0.041403 0.004539 10 H 0.000582 0.000011 0.004824 -0.042410 0.360689 -0.042410 11 H 0.004685 -0.000162 0.000649 0.004539 -0.041403 0.361144 12 H -0.042871 -0.000666 0.004466 0.000442 0.004431 -0.038266 7 8 9 10 11 12 1 C 0.533932 -0.042871 0.004685 0.000582 0.004685 -0.042871 2 Cl -0.067084 -0.000666 -0.000162 0.000011 -0.000162 -0.000666 3 C -0.043036 0.361353 -0.042515 0.004824 0.000649 0.004466 4 C -0.038234 -0.038266 0.361144 -0.042410 0.004539 0.000442 5 C -0.034428 0.004431 -0.041403 0.360689 -0.041403 0.004431 6 C 0.533166 0.000442 0.004539 -0.042410 0.361144 -0.038266 7 C 4.915057 0.004466 0.000649 0.004824 -0.042515 0.361352 8 H 0.004466 0.562197 -0.005845 -0.000158 0.000014 -0.000167 9 H 0.000649 -0.005845 0.583836 -0.005456 -0.000191 0.000014 10 H 0.004824 -0.000158 -0.005456 0.587823 -0.005456 -0.000158 11 H -0.042515 0.000014 -0.000191 -0.005456 0.583837 -0.005845 12 H 0.361352 -0.000167 0.000014 -0.000158 -0.005845 0.562197 Mulliken atomic charges: 1 1 C -0.064566 2 Cl -0.028410 3 C -0.128149 4 C -0.126697 5 C -0.126168 6 C -0.126697 7 C -0.128149 8 H 0.155070 9 H 0.140702 10 H 0.137295 11 H 0.140702 12 H 0.155069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064566 2 Cl -0.028410 3 C 0.026921 4 C 0.014005 5 C 0.011126 6 C 0.014005 7 C 0.026920 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425253 2 Cl -0.351505 3 C -0.115368 4 C 0.019741 5 C -0.042270 6 C 0.019741 7 C -0.115368 8 H 0.049997 9 H 0.018491 10 H 0.022799 11 H 0.018491 12 H 0.049997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.425253 2 Cl -0.351505 3 C -0.065371 4 C 0.038232 5 C -0.019471 6 C 0.038232 7 C -0.065371 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.6950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9300 Y= 0.0000 Z= -0.1236 Tot= 1.9340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6173 YY= -41.7079 ZZ= -50.1829 XY= 0.0000 XZ= 0.0287 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2187 YY= 4.1281 ZZ= -4.3469 XY= 0.0000 XZ= 0.0287 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4668 YYY= 0.0000 ZZZ= -0.1558 XYY= -1.1127 XXY= 0.0000 XXZ= -0.3837 XZZ= 5.8937 YZZ= 0.0000 YYZ= -0.1714 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.6748 YYYY= -273.2625 ZZZZ= -52.7464 XXXY= 0.0000 XXXZ= 0.1133 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= 0.0237 ZZZY= 0.0035 XXYY= -179.8961 XXZZ= -158.1525 YYZZ= -64.1920 XXYZ= 0.0005 YYXZ= 0.1127 ZZXY= 0.0000 N-N= 3.144962398496D+02 E-N=-2.258674929779D+03 KE= 6.881292400743D+02 Exact polarizability: 97.783 0.000 74.361 0.003 -0.001 25.727 Approx polarizability: 153.861 0.000 125.766 -0.002 -0.002 38.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161706 -0.000000276 -0.000021733 2 17 0.000016682 -0.000000010 0.000187666 3 6 0.000173218 0.000053264 0.000186544 4 6 -0.000069175 -0.000010736 0.000184720 5 6 0.000082684 0.000000519 0.000209460 6 6 -0.000068213 0.000010325 0.000184747 7 6 0.000172568 -0.000053239 0.000186512 8 1 -0.000036737 -0.000031122 -0.000234252 9 1 -0.000034776 -0.000012049 -0.000215000 10 1 -0.000003242 0.000000057 -0.000219392 11 1 -0.000034795 0.000012037 -0.000215011 12 1 -0.000036508 0.000031231 -0.000234262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234262 RMS 0.000127309 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, 240 primitive gaussians, 119 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.4962398496 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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 314.4962398496 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) = -691.845020403 A.U. after 7 cycles Convg = 0.8649D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 119 NOA= 29 NOB= 29 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 65.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54673 -10.25369 -10.20476 -10.20475 -10.20354 Alpha occ. eigenvalues -- -10.20349 -10.20011 -9.46306 -7.22698 -7.21735 Alpha occ. eigenvalues -- -7.21704 -0.88897 -0.83477 -0.75887 -0.73422 Alpha occ. eigenvalues -- -0.62000 -0.60137 -0.52638 -0.47032 -0.46615 Alpha occ. eigenvalues -- -0.43494 -0.43137 -0.39374 -0.36376 -0.36286 Alpha occ. eigenvalues -- -0.33188 -0.31120 -0.26283 -0.24642 Alpha virt. eigenvalues -- -0.01253 -0.01171 0.02941 0.10427 0.13465 Alpha virt. eigenvalues -- 0.14615 0.15647 0.17602 0.17877 0.26323 Alpha virt. eigenvalues -- 0.28771 0.29314 0.29413 0.40082 0.41730 Alpha virt. eigenvalues -- 0.41895 0.44612 0.47775 0.52014 0.52612 Alpha virt. eigenvalues -- 0.55368 0.58130 0.58214 0.58716 0.59657 Alpha virt. eigenvalues -- 0.60122 0.60358 0.61115 0.65078 0.65184 Alpha virt. eigenvalues -- 0.72603 0.75483 0.81648 0.82815 0.83382 Alpha virt. eigenvalues -- 0.85231 0.85865 0.87520 0.91709 0.91880 Alpha virt. eigenvalues -- 0.92110 0.94784 0.95115 1.02767 1.07042 Alpha virt. eigenvalues -- 1.10249 1.11039 1.14472 1.21326 1.24084 Alpha virt. eigenvalues -- 1.34337 1.40157 1.42096 1.42414 1.46206 Alpha virt. eigenvalues -- 1.47784 1.49801 1.55636 1.75321 1.78563 Alpha virt. eigenvalues -- 1.84131 1.86986 1.95754 1.96536 2.05283 Alpha virt. eigenvalues -- 2.06714 2.13341 2.13390 2.13579 2.14801 Alpha virt. eigenvalues -- 2.28892 2.29002 2.30672 2.51408 2.55575 Alpha virt. eigenvalues -- 2.63785 2.65433 2.69557 2.71681 2.72453 Alpha virt. eigenvalues -- 2.76230 3.00488 3.36872 4.05116 4.08792 Alpha virt. eigenvalues -- 4.10172 4.25201 4.31403 4.35503 4.64946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927750 0.235650 0.533932 -0.026453 -0.038002 -0.026453 2 Cl 0.235650 16.919346 -0.067084 0.004363 0.000502 0.004363 3 C 0.533932 -0.067084 4.915056 0.533166 -0.034427 -0.038234 4 C -0.026453 0.004363 0.533166 4.848097 0.549360 -0.029051 5 C -0.038002 0.000502 -0.034427 0.549360 4.847056 0.549361 6 C -0.026453 0.004363 -0.038234 -0.029051 0.549361 4.848096 7 C 0.533932 -0.067084 -0.043036 -0.038234 -0.034428 0.533166 8 H -0.042871 -0.000666 0.361352 -0.038266 0.004431 0.000442 9 H 0.004685 -0.000162 -0.042515 0.361144 -0.041403 0.004539 10 H 0.000582 0.000011 0.004824 -0.042410 0.360689 -0.042410 11 H 0.004685 -0.000162 0.000649 0.004539 -0.041403 0.361144 12 H -0.042871 -0.000666 0.004466 0.000442 0.004431 -0.038266 7 8 9 10 11 12 1 C 0.533932 -0.042871 0.004685 0.000582 0.004685 -0.042871 2 Cl -0.067084 -0.000666 -0.000162 0.000011 -0.000162 -0.000666 3 C -0.043036 0.361352 -0.042515 0.004824 0.000649 0.004466 4 C -0.038234 -0.038266 0.361144 -0.042410 0.004539 0.000442 5 C -0.034428 0.004431 -0.041403 0.360689 -0.041403 0.004431 6 C 0.533166 0.000442 0.004539 -0.042410 0.361144 -0.038266 7 C 4.915056 0.004466 0.000649 0.004824 -0.042515 0.361353 8 H 0.004466 0.562197 -0.005845 -0.000158 0.000014 -0.000167 9 H 0.000649 -0.005845 0.583837 -0.005456 -0.000191 0.000014 10 H 0.004824 -0.000158 -0.005456 0.587823 -0.005456 -0.000158 11 H -0.042515 0.000014 -0.000191 -0.005456 0.583836 -0.005845 12 H 0.361353 -0.000167 0.000014 -0.000158 -0.005845 0.562197 Mulliken atomic charges: 1 1 C -0.064566 2 Cl -0.028411 3 C -0.128149 4 C -0.126698 5 C -0.126168 6 C -0.126697 7 C -0.128149 8 H 0.155069 9 H 0.140702 10 H 0.137295 11 H 0.140703 12 H 0.155069 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064566 2 Cl -0.028411 3 C 0.026920 4 C 0.014005 5 C 0.011127 6 C 0.014005 7 C 0.026920 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.425253 2 Cl -0.351505 3 C -0.115368 4 C 0.019741 5 C -0.042269 6 C 0.019741 7 C -0.115368 8 H 0.049997 9 H 0.018491 10 H 0.022799 11 H 0.018491 12 H 0.049997 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.425253 2 Cl -0.351505 3 C -0.065371 4 C 0.038232 5 C -0.019470 6 C 0.038233 7 C -0.065371 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 902.6950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9300 Y= 0.0000 Z= 0.1236 Tot= 1.9340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6173 YY= -41.7079 ZZ= -50.1829 XY= 0.0000 XZ= -0.0288 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2187 YY= 4.1281 ZZ= -4.3469 XY= 0.0000 XZ= -0.0288 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4669 YYY= -0.0001 ZZZ= 0.1553 XYY= -1.1127 XXY= 0.0000 XXZ= 0.3841 XZZ= 5.8937 YZZ= 0.0000 YYZ= 0.1714 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.6747 YYYY= -273.2625 ZZZZ= -52.7464 XXXY= 0.0000 XXXZ= -0.1053 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= -0.0128 ZZZY= 0.0035 XXYY= -179.8961 XXZZ= -158.1525 YYZZ= -64.1920 XXYZ= 0.0005 YYXZ= -0.1097 ZZXY= 0.0000 N-N= 3.144962398496D+02 E-N=-2.258674931420D+03 KE= 6.881292400902D+02 Exact polarizability: 97.783 0.000 74.361 -0.005 -0.001 25.727 Approx polarizability: 153.861 0.000 125.766 -0.001 -0.002 38.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161727 -0.000000357 0.000021392 2 17 0.000016731 0.000000003 -0.000187574 3 6 0.000173236 0.000053303 -0.000186473 4 6 -0.000069254 -0.000010772 -0.000184631 5 6 0.000082696 0.000000448 -0.000209607 6 6 -0.000068203 0.000010342 -0.000184604 7 6 0.000172504 -0.000053270 -0.000186506 8 1 -0.000036713 -0.000031085 0.000234295 9 1 -0.000034774 -0.000012020 0.000215032 10 1 -0.000003219 0.000000073 0.000219368 11 1 -0.000034771 0.000012078 0.000215022 12 1 -0.000036507 0.000031257 0.000234286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234295 RMS 0.000127303 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= 2 Difference= 4.3006288820D-04 Isotropic polarizability= 65.96 Bohr**3. 1 2 3 1 0.977873D+02 2 0.900924D-05 0.743619D+02 3 -0.103822D-02 -0.143238D-02 0.257274D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.1834714712D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 2.5058018403D-03 Max difference in off-diagonal hyperpolarizabilities= 5.7949037495D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.199117D+03 K= 2 block: 1 2 1 0.484452D-05 2 -0.133080D+02 -0.841292D-04 K= 3 block: 1 2 3 1 0.262660D-02 2 0.344472D-03 0.936846D-04 3 0.195005D+01 0.286976D-05 -0.546286D-04 Full mass-weighted force constant matrix: Low frequencies --- 0.0028 0.0033 0.0034 3.9197 8.9352 18.3572 Low frequencies --- 189.9801 297.6583 415.0542 Diagonal vibrational polarizability: 4.4568157 0.3003862 3.7934804 Diagonal vibrational hyperpolarizability: -21.4480543 0.0000133 0.0003061 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 -- 189.9799 297.6582 415.0542 Red. masses -- 5.1513 5.7646 11.6784 Frc consts -- 0.1095 0.3009 1.1853 IR Inten -- 0.0252 0.1993 4.8742 Raman Activ -- 2.8681 1.3847 7.6102 Depolar (P) -- 0.7500 0.7500 0.3507 Depolar (U) -- 0.8571 0.8571 0.5193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.27 0.00 -0.29 0.00 0.07 0.00 0.00 2 17 0.00 0.00 0.16 0.00 0.22 0.00 0.44 0.00 0.00 3 6 0.00 0.00 -0.27 0.13 -0.23 0.00 -0.18 -0.10 0.00 4 6 0.00 0.00 0.03 0.16 0.01 0.00 -0.24 -0.09 0.00 5 6 0.00 0.00 0.28 0.00 0.11 0.00 -0.38 0.00 0.00 6 6 0.00 0.00 0.03 -0.16 0.01 0.00 -0.24 0.09 0.00 7 6 0.00 0.00 -0.27 -0.13 -0.23 0.00 -0.18 0.10 0.00 8 1 0.00 0.00 -0.36 0.29 -0.33 0.00 -0.36 0.01 0.00 9 1 0.00 0.00 0.13 0.31 0.10 0.00 -0.13 -0.02 0.00 10 1 0.00 0.00 0.62 0.00 0.25 0.00 -0.38 0.00 0.00 11 1 0.00 0.00 0.13 -0.31 0.10 0.00 -0.13 0.02 0.00 12 1 0.00 0.00 -0.36 -0.29 -0.33 0.00 -0.36 -0.01 0.00 4 5 6 A A A Frequencies -- 418.4671 479.9045 627.7766 Red. masses -- 3.0252 3.3929 6.4522 Frc consts -- 0.3121 0.4604 1.4982 IR Inten -- 0.0000 5.0553 0.2257 Raman Activ -- 0.0074 0.0228 4.3165 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.14 0.00 2 17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 3 6 0.00 0.00 0.21 0.00 0.00 -0.05 0.24 0.20 0.00 4 6 0.00 0.00 -0.21 0.00 0.00 -0.14 0.26 -0.24 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.14 0.00 6 6 0.00 0.00 0.21 0.00 0.00 -0.14 -0.26 -0.24 0.00 7 6 0.00 0.00 -0.21 0.00 0.00 -0.05 -0.24 0.20 0.00 8 1 0.00 0.00 0.45 0.00 0.00 -0.36 0.10 0.29 0.00 9 1 0.00 0.00 -0.45 0.00 0.00 -0.45 0.12 -0.32 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.29 0.00 11 1 0.00 0.00 0.45 0.00 0.00 -0.45 -0.12 -0.32 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 -0.36 -0.10 0.29 0.00 7 8 9 A A A Frequencies -- 698.4718 710.4762 755.8763 Red. masses -- 2.7819 6.8520 1.3831 Frc consts -- 0.7996 2.0378 0.4656 IR Inten -- 10.8335 26.6640 52.9986 Raman Activ -- 0.0587 5.0620 1.4613 Depolar (P) -- 0.7500 0.1392 0.7500 Depolar (U) -- 0.8571 0.2443 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 -0.32 0.00 0.00 0.00 0.00 -0.12 2 17 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.14 -0.09 0.25 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.19 -0.08 0.26 0.00 0.00 0.00 0.03 5 6 0.00 0.00 -0.15 0.29 0.00 0.00 0.00 0.00 0.09 6 6 0.00 0.00 0.19 -0.08 -0.26 0.00 0.00 0.00 0.03 7 6 0.00 0.00 -0.14 -0.09 -0.25 0.00 0.00 0.00 0.07 8 1 0.00 0.00 -0.52 0.15 0.11 0.00 0.00 0.00 -0.25 9 1 0.00 0.00 0.03 -0.41 0.08 0.00 0.00 0.00 -0.52 10 1 0.00 0.00 -0.54 0.29 0.00 0.00 0.00 0.00 -0.54 11 1 0.00 0.00 0.03 -0.41 -0.08 0.00 0.00 0.00 -0.52 12 1 0.00 0.00 -0.52 0.15 -0.11 0.00 0.00 0.00 -0.25 10 11 12 A A A Frequencies -- 844.2008 914.7767 965.8770 Red. masses -- 1.2472 1.3399 1.3418 Frc consts -- 0.5237 0.6606 0.7375 IR Inten -- 0.0000 2.6334 0.0000 Raman Activ -- 5.1717 1.9763 0.1482 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.08 4 6 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.09 5 6 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.09 7 6 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.08 8 1 0.00 0.00 -0.54 0.00 0.00 -0.56 0.00 0.00 0.44 9 1 0.00 0.00 -0.45 0.00 0.00 0.07 0.00 0.00 -0.54 10 1 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 0.00 11 1 0.00 0.00 0.45 0.00 0.00 0.07 0.00 0.00 0.54 12 1 0.00 0.00 0.54 0.00 0.00 -0.56 0.00 0.00 -0.44 13 14 15 A A A Frequencies -- 994.8842 1015.3554 1050.0181 Red. masses -- 1.2537 6.5176 3.0356 Frc consts -- 0.7311 3.9589 1.9719 IR Inten -- 0.1985 8.2873 15.7461 Raman Activ -- 0.1598 17.0776 19.6994 Depolar (P) -- 0.7500 0.1204 0.1023 Depolar (U) -- 0.8571 0.2149 0.1856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.00 0.00 0.13 0.00 0.00 2 17 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 3 6 0.00 0.00 0.03 -0.19 -0.34 0.00 0.07 -0.03 0.00 4 6 0.00 0.00 -0.08 -0.06 0.11 0.00 -0.06 0.24 0.00 5 6 0.00 0.00 0.09 0.38 0.00 0.00 -0.18 0.00 0.00 6 6 0.00 0.00 -0.08 -0.06 -0.11 0.00 -0.06 -0.24 0.00 7 6 0.00 0.00 0.03 -0.19 0.34 0.00 0.07 0.03 0.00 8 1 0.00 0.00 -0.26 -0.19 -0.35 0.00 0.35 -0.18 0.00 9 1 0.00 0.00 0.51 -0.05 0.10 0.00 0.23 0.42 0.00 10 1 0.00 0.00 -0.57 0.39 0.00 0.00 -0.20 0.00 0.00 11 1 0.00 0.00 0.51 -0.05 -0.10 0.00 0.23 -0.42 0.00 12 1 0.00 0.00 -0.26 -0.19 0.35 0.00 0.35 0.18 0.00 16 17 18 A A A Frequencies -- 1106.3290 1107.6039 1192.9494 Red. masses -- 1.5570 2.6292 1.1001 Frc consts -- 1.1228 1.9004 0.9224 IR Inten -- 3.3474 41.5885 0.0801 Raman Activ -- 1.1715 11.0156 4.8788 Depolar (P) -- 0.7500 0.1123 0.7500 Depolar (U) -- 0.8571 0.2019 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.32 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.05 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 4 6 -0.06 0.06 0.00 -0.08 0.03 0.00 -0.04 -0.02 0.00 5 6 0.00 -0.09 0.00 0.04 0.00 0.00 0.00 0.07 0.00 6 6 0.06 0.06 0.00 -0.08 -0.03 0.00 0.04 -0.02 0.00 7 6 -0.10 0.05 0.00 0.01 -0.10 0.00 0.00 -0.01 0.00 8 1 0.47 -0.16 0.00 -0.37 0.35 0.00 0.15 -0.10 0.00 9 1 -0.28 -0.06 0.00 -0.39 -0.14 0.00 -0.41 -0.24 0.00 10 1 0.00 -0.55 0.00 0.04 0.00 0.00 0.00 0.68 0.00 11 1 0.28 -0.06 0.00 -0.39 0.14 0.00 0.41 -0.24 0.00 12 1 -0.47 -0.16 0.00 -0.37 -0.35 0.00 -0.15 -0.10 0.00 19 20 21 A A A Frequencies -- 1208.1185 1334.8149 1356.6954 Red. masses -- 1.1381 2.2965 2.2008 Frc consts -- 0.9787 2.4108 2.3867 IR Inten -- 0.0077 0.0003 0.3986 Raman Activ -- 5.2802 0.0036 1.2178 Depolar (P) -- 0.6345 0.7500 0.7500 Depolar (U) -- 0.7764 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.25 0.00 0.00 0.03 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.02 0.00 0.04 -0.07 0.00 0.16 -0.07 0.00 4 6 0.05 0.03 0.00 -0.10 -0.09 0.00 -0.08 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.16 0.00 6 6 0.05 -0.03 0.00 0.10 -0.09 0.00 0.08 -0.03 0.00 7 6 -0.05 -0.02 0.00 -0.04 -0.07 0.00 -0.16 -0.07 0.00 8 1 -0.42 0.25 0.00 0.40 -0.28 0.00 -0.48 0.30 0.00 9 1 0.44 0.25 0.00 0.41 0.20 0.00 -0.21 -0.10 0.00 10 1 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.38 0.00 11 1 0.44 -0.25 0.00 -0.41 0.20 0.00 0.21 -0.10 0.00 12 1 -0.42 -0.25 0.00 -0.40 -0.28 0.00 0.48 0.30 0.00 22 23 24 A A A Frequencies -- 1492.8913 1526.9359 1643.2030 Red. masses -- 2.1658 2.0931 5.4529 Frc consts -- 2.8439 2.8753 8.6747 IR Inten -- 4.9258 41.5332 22.6316 Raman Activ -- 0.5511 0.2068 17.4827 Depolar (P) -- 0.7500 0.3217 0.7088 Depolar (U) -- 0.8571 0.4868 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.06 0.00 0.10 -0.11 0.00 -0.28 0.07 0.00 4 6 0.15 -0.01 0.00 0.08 0.10 0.00 0.30 0.09 0.00 5 6 0.00 0.13 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 6 6 -0.15 -0.01 0.00 0.08 -0.10 0.00 0.30 -0.09 0.00 7 6 0.09 -0.06 0.00 0.10 0.11 0.00 -0.28 -0.07 0.00 8 1 0.11 -0.20 0.00 -0.44 0.19 0.00 0.23 -0.24 0.00 9 1 -0.31 -0.29 0.00 -0.43 -0.17 0.00 -0.31 -0.27 0.00 10 1 0.00 -0.66 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 11 1 0.31 -0.29 0.00 -0.43 0.17 0.00 -0.31 0.27 0.00 12 1 -0.11 -0.20 0.00 -0.44 -0.19 0.00 0.23 0.24 0.00 25 26 27 A A A Frequencies -- 1644.4381 3189.9743 3198.9387 Red. masses -- 5.9136 1.0854 1.0895 Frc consts -- 9.4219 6.5075 6.5687 IR Inten -- 2.7084 0.0653 12.0489 Raman Activ -- 8.0554 45.8505 111.5396 Depolar (P) -- 0.7500 0.6416 0.7500 Depolar (U) -- 0.8571 0.7817 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 0.20 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 4 6 -0.08 -0.21 0.00 0.02 -0.04 0.00 -0.03 0.05 0.00 5 6 0.00 0.38 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 6 6 0.08 -0.21 0.00 0.02 0.04 0.00 0.03 0.05 0.00 7 6 0.10 0.20 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 8 1 0.29 -0.01 0.00 -0.07 -0.12 0.00 0.10 0.18 0.00 9 1 0.26 -0.04 0.00 -0.27 0.47 0.00 0.33 -0.58 0.00 10 1 0.00 -0.50 0.00 0.60 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 -0.04 0.00 -0.27 -0.47 0.00 -0.33 -0.58 0.00 12 1 -0.29 -0.01 0.00 -0.07 0.12 0.00 -0.10 0.18 0.00 28 29 30 A A A Frequencies -- 3211.8355 3223.0159 3225.0633 Red. masses -- 1.0939 1.0937 1.0958 Frc consts -- 6.6486 6.6940 6.7151 IR Inten -- 20.3066 9.7925 1.0253 Raman Activ -- 96.5820 10.7453 258.1036 Depolar (P) -- 0.2600 0.7500 0.1341 Depolar (U) -- 0.4126 0.8571 0.2365 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.03 0.05 0.00 -0.03 -0.05 0.00 4 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 5 6 0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 0.01 0.03 0.00 0.01 0.02 0.00 0.01 0.02 0.00 7 6 0.01 -0.02 0.00 -0.03 0.05 0.00 -0.03 0.05 0.00 8 1 -0.15 -0.26 0.00 -0.34 -0.58 0.00 0.32 0.53 0.00 9 1 -0.17 0.30 0.00 0.10 -0.18 0.00 -0.14 0.25 0.00 10 1 -0.76 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 11 1 -0.17 -0.30 0.00 -0.10 -0.18 0.00 -0.14 -0.25 0.00 12 1 -0.15 0.26 0.00 0.34 -0.58 0.00 0.32 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 1 and mass 1.00783 Molecular mass: 112.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 318.260101159.658451477.91854 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00003 Z -0.00001 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27215 0.07469 0.05861 Rotational constants (GHZ): 5.67065 1.55627 1.22114 Zero-point vibrational energy 239501.9 (Joules/Mol) 57.24232 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 273.34 428.26 597.17 602.08 690.47 (Kelvin) 903.23 1004.94 1022.22 1087.54 1214.62 1316.16 1389.68 1431.41 1460.87 1510.74 1591.76 1593.59 1716.39 1738.21 1920.50 1951.98 2147.94 2196.92 2364.20 2365.98 4589.66 4602.55 4621.11 4637.20 4640.14 Zero-point correction= 0.091221 (Hartree/Particle) Thermal correction to Energy= 0.096717 Thermal correction to Enthalpy= 0.097661 Thermal correction to Gibbs Free Energy= 0.061441 Sum of electronic and zero-point Energies= -691.753753 Sum of electronic and thermal Energies= -691.748258 Sum of electronic and thermal Enthalpies= -691.747313 Sum of electronic and thermal Free Energies= -691.783534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.691 20.990 76.232 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.056 Rotational 0.889 2.981 27.791 Vibrational 58.913 15.028 8.384 Vibration 1 0.633 1.854 2.228 Vibration 2 0.691 1.678 1.430 Vibration 3 0.778 1.438 0.909 Vibration 4 0.781 1.430 0.897 Vibration 5 0.836 1.295 0.710 Q Log10(Q) Ln(Q) Total Bot 0.548566D-28 -28.260771 -65.072830 Total V=0 0.498989D+14 13.698091 31.541020 Vib (Bot) 0.445321D-41 -41.351327 -95.214950 Vib (Bot) 1 0.105349D+01 0.022630 0.052108 Vib (Bot) 2 0.639749D+00 -0.193990 -0.446679 Vib (Bot) 3 0.424645D+00 -0.371974 -0.856501 Vib (Bot) 4 0.420092D+00 -0.376655 -0.867280 Vib (Bot) 5 0.348528D+00 -0.457762 -1.054036 Vib (V=0) 0.405074D+01 0.607535 1.398900 Vib (V=0) 1 0.166612D+01 0.221707 0.510499 Vib (V=0) 2 0.131196D+01 0.117921 0.271522 Vib (V=0) 3 0.115599D+01 0.062954 0.144958 Vib (V=0) 4 0.115305D+01 0.061849 0.142413 Vib (V=0) 5 0.110948D+01 0.045121 0.103896 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.465939D+08 7.668329 17.656979 Rotational 0.264379D+06 5.422228 12.485141 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162266 -0.000000315 -0.000000170 2 17 0.000016261 -0.000000004 0.000000046 3 6 0.000173142 0.000053068 0.000000036 4 6 -0.000069064 -0.000010849 0.000000045 5 6 0.000082950 0.000000484 -0.000000074 6 6 -0.000068058 0.000010429 0.000000071 7 6 0.000172451 -0.000053042 0.000000003 8 1 -0.000037135 -0.000031710 0.000000022 9 1 -0.000034432 -0.000012685 0.000000016 10 1 -0.000002492 0.000000065 -0.000000012 11 1 -0.000034440 0.000012708 0.000000005 12 1 -0.000036917 0.000031851 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173142 RMS 0.000056743 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000162( 1) 0.000000( 13) 0.000000( 25) 2 Cl 0.000016( 2) 0.000000( 14) 0.000000( 26) 3 C 0.000173( 3) 0.000053( 15) 0.000000( 27) 4 C -0.000069( 4) -0.000011( 16) 0.000000( 28) 5 C 0.000083( 5) 0.000000( 17) 0.000000( 29) 6 C -0.000068( 6) 0.000010( 18) 0.000000( 30) 7 C 0.000172( 7) -0.000053( 19) 0.000000( 31) 8 H -0.000037( 8) -0.000032( 20) 0.000000( 32) 9 H -0.000034( 9) -0.000013( 21) 0.000000( 33) 10 H -0.000002( 10) 0.000000( 22) 0.000000( 34) 11 H -0.000034( 11) 0.000013( 23) 0.000000( 35) 12 H -0.000037( 12) 0.000032( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000173142 RMS 0.000056743 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 --- 0.00858 0.01523 0.02475 0.02974 0.03034 Eigenvalues --- 0.05157 0.05342 0.06036 0.06207 0.07382 Eigenvalues --- 0.08187 0.10177 0.10397 0.16810 0.18336 Eigenvalues --- 0.18542 0.18804 0.22169 0.26888 0.38189 Eigenvalues --- 0.40590 0.55400 0.68643 0.81462 0.84986 Eigenvalues --- 1.01245 1.08439 1.12582 1.26630 1.29991 Angle between quadratic step and forces= 62.16 degrees. Linear search not attempted -- first point. TrRot= 0.000032 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.95196 -0.00016 0.00000 -0.00036 -0.00033 0.95163 Y1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 X2 4.27995 0.00002 0.00000 -0.00012 -0.00008 4.27987 Y2 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 Z2 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 X3 -0.33760 0.00017 0.00000 0.00020 0.00023 -0.33737 Y3 2.29784 0.00005 0.00000 0.00024 0.00024 2.29808 Z3 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X4 -2.97532 -0.00007 0.00000 0.00003 0.00007 -2.97525 Y4 2.28186 -0.00001 0.00000 0.00011 0.00011 2.28196 Z4 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 X5 -4.29933 0.00008 0.00000 0.00041 0.00044 -4.29889 Y5 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 Z5 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X6 -2.97536 -0.00007 0.00000 0.00004 0.00007 -2.97529 Y6 -2.28181 0.00001 0.00000 -0.00011 -0.00011 -2.28191 Z6 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 X7 -0.33764 0.00017 0.00000 0.00020 0.00023 -0.33741 Y7 -2.29784 -0.00005 0.00000 -0.00024 -0.00024 -2.29807 Z7 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 X8 0.70772 -0.00004 0.00000 0.00011 0.00014 0.70786 Y8 4.06166 -0.00003 0.00000 0.00012 0.00012 4.06178 Z8 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 X9 -3.99142 -0.00003 0.00000 -0.00069 -0.00066 -3.99208 Y9 4.06607 -0.00001 0.00000 -0.00029 -0.00029 4.06578 Z9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X10 -6.35190 0.00000 0.00000 0.00038 0.00042 -6.35148 Y10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 Z10 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 X11 -3.99149 -0.00003 0.00000 -0.00069 -0.00066 -3.99215 Y11 -4.06600 0.00001 0.00000 0.00029 0.00029 -4.06571 Z11 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 X12 0.70765 -0.00004 0.00000 0.00011 0.00014 0.70779 Y12 -4.06168 0.00003 0.00000 -0.00012 -0.00012 -4.06180 Z12 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.083821D-07 Optimization completed. -- Stationary point found. 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 1 hours 7 minutes 11.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 19:55:21 2010.