Entering Gaussian System, Link 0=g03 Input=a00041.gjf Output=a00041.log Initial command: l1.exe .\gxx.inp a00041.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2248. 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 26-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; ---------------------------- 2-Butene (trans-CH3CH=CHCH3) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57498 -0.00003 0.33951 H -0.53852 0.00003 1.43105 C 0.57498 -0.00008 -0.33951 H 0.53853 -0.00019 -1.43105 C -1.94581 0.00003 -0.27527 H -2.52394 0.88085 0.03623 H -1.89531 -0.0007 -1.36961 H -2.52455 -0.87996 0.03741 C 1.94581 0.00004 0.27527 H 2.52402 0.88071 -0.0365 H 1.89531 -0.00036 1.36961 H 2.52447 -0.8801 -0.03714 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 -0.574984 -0.000026 0.339506 2 1 0 -0.538525 0.000034 1.431049 3 6 0 0.574984 -0.000084 -0.339510 4 1 0 0.538532 -0.000195 -1.431053 5 6 0 -1.945806 0.000027 -0.275271 6 1 0 -2.523941 0.880848 0.036231 7 1 0 -1.895313 -0.000701 -1.369612 8 1 0 -2.524553 -0.879963 0.037408 9 6 0 1.945806 0.000037 0.275273 10 1 0 2.524019 0.880709 -0.036497 11 1 0 1.895308 -0.000356 1.369614 12 1 0 2.524474 -0.880102 -0.037135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092152 0.000000 3 C 1.335473 2.091597 0.000000 4 H 2.091602 3.058052 1.092152 0.000000 5 C 1.502367 2.211780 2.521608 2.740031 0.000000 6 H 2.160174 2.581324 3.243541 3.508262 1.098689 7 H 2.159712 3.112006 2.676467 2.434621 1.095506 8 H 2.160179 2.580879 3.243976 3.508969 1.098680 9 C 2.521608 2.740021 1.502369 2.211779 3.930362 10 H 3.243592 3.508341 2.160174 2.581266 4.562012 11 H 2.676465 2.434608 2.159713 3.112005 4.178493 12 H 3.243922 3.508870 2.160180 2.580932 4.562318 6 7 8 9 10 6 H 0.000000 7 H 1.774457 0.000000 8 H 1.760812 1.774472 0.000000 9 C 4.561974 4.178498 4.562355 0.000000 10 H 5.048484 4.699423 5.347290 1.098688 0.000000 11 H 4.699383 4.676769 4.699324 1.095506 1.774459 12 H 5.347226 4.699294 5.049577 1.098681 1.760812 11 12 11 H 0.000000 12 H 1.774471 0.000000 Stoichiometry C4H8 Framework group C1[X(C4H8)] 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 -0.538141 -0.395317 -0.000056 2 1 0 -0.392682 -1.477739 -0.000078 3 6 0 0.538140 0.395320 -0.000053 4 1 0 0.392690 1.477743 -0.000082 5 6 0 -1.963582 0.079260 0.000031 6 1 0 -2.507660 -0.288575 0.880824 7 1 0 -2.022804 1.173163 -0.000614 8 1 0 -2.508149 -0.289674 -0.879987 9 6 0 1.963582 -0.079262 0.000032 10 1 0 2.507709 0.288713 0.880734 11 1 0 2.022799 -1.173166 -0.000443 12 1 0 2.508100 0.289528 -0.880078 --------------------------------------------------------------------- Rotational constants (GHZ): 34.7695351 3.7016509 3.4898569 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.016938464614 -0.747040303021 -0.000106588355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.016938464614 -0.747040303021 -0.000106588355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.016938464614 -0.747040303021 -0.000106588355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.016938464614 -0.747040303021 -0.000106588355 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.742061796032 -2.792521167609 -0.000148074882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.742061796032 -2.792521167609 -0.000148074882 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.016938059007 0.747046607659 -0.000100577873 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 8 SP 3 bf 19 - 22 1.016938059007 0.747046607659 -0.000100577873 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 9 SP 1 bf 23 - 26 1.016938059007 0.747046607659 -0.000100577873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.016938059007 0.747046607659 -0.000100577873 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.742076161426 2.792529190871 -0.000155218923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.742076161426 2.792529190871 -0.000155218923 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.710632257874 0.149779260992 0.000059418854 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 14 SP 3 bf 36 - 39 -3.710632257874 0.149779260992 0.000059418854 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 15 SP 1 bf 40 - 43 -3.710632257874 0.149779260992 0.000059418854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.710632257874 0.149779260992 0.000059418854 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.738791060422 -0.545327211379 1.664515534327 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -4.738791060422 -0.545327211379 1.664515534327 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.822545845671 2.216957571227 -0.001160078605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.822545845671 2.216957571227 -0.001160078605 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -4.739715115300 -0.547403818688 -1.662935255775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -4.739715115300 -0.547403818688 -1.662935255775 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 3.710631807176 -0.149783796749 0.000061367752 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 3.710631807176 -0.149783796749 0.000061367752 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 3.710631807176 -0.149783796749 0.000061367752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 3.710631807176 -0.149783796749 0.000061367752 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 4.738884106272 0.545589360787 1.664345660678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 4.738884106272 0.545589360787 1.664345660678 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 3.822536638573 -2.216962656792 -0.000838084174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 3.822536638573 -2.216962656792 -0.000838084174 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 4.739622048987 0.547128118295 -1.663106204916 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 4.739622048987 0.547128118295 -1.663106204916 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5071929. 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) = -157.226915643 A.U. after 12 cycles Convg = 0.1933D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4714294. 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. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.86D-15 Conv= 1.00D-12. Inverted reduced A of dimension 194 with in-core refinement. Isotropic polarizability for W= 0.000000 43.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17817 -10.17734 -10.17696 -10.17693 -0.78910 Alpha occ. eigenvalues -- -0.72169 -0.63720 -0.54069 -0.43725 -0.43490 Alpha occ. eigenvalues -- -0.41041 -0.39744 -0.36919 -0.35591 -0.33507 Alpha occ. eigenvalues -- -0.23498 Alpha virt. eigenvalues -- 0.03629 0.12125 0.12217 0.12651 0.17282 Alpha virt. eigenvalues -- 0.17642 0.18401 0.18610 0.18692 0.24717 Alpha virt. eigenvalues -- 0.30755 0.43279 0.50210 0.51433 0.53952 Alpha virt. eigenvalues -- 0.56577 0.58808 0.62135 0.67409 0.70386 Alpha virt. eigenvalues -- 0.72623 0.74343 0.77519 0.78681 0.86726 Alpha virt. eigenvalues -- 0.88429 0.88816 0.89530 0.92311 0.93575 Alpha virt. eigenvalues -- 0.95743 0.96462 1.16136 1.21696 1.28577 Alpha virt. eigenvalues -- 1.37873 1.41092 1.47169 1.65989 1.76343 Alpha virt. eigenvalues -- 1.80406 1.87378 1.92342 1.94864 2.05356 Alpha virt. eigenvalues -- 2.09458 2.21928 2.27994 2.29002 2.29730 Alpha virt. eigenvalues -- 2.37090 2.41734 2.47576 2.65687 2.83768 Alpha virt. eigenvalues -- 2.93764 4.11341 4.18965 4.32332 4.44516 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17817 -10.17734 -10.17696 -10.17693 -0.78910 1 1 C 1S 0.69802 0.66250 -0.07316 0.23272 -0.13547 2 2S 0.03427 0.03331 -0.00382 0.01177 0.26130 3 2PX -0.00031 0.00019 0.00012 -0.00016 0.03342 4 2PY -0.00010 0.00019 -0.00004 0.00019 0.04932 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00678 -0.01341 0.00371 -0.00760 0.17618 7 3PX 0.00173 -0.00270 -0.00166 0.00153 0.00679 8 3PY -0.00078 -0.00208 0.00073 -0.00109 -0.00674 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00661 -0.00601 0.00037 -0.00182 0.00502 11 4YY -0.00671 -0.00603 0.00066 -0.00197 0.00084 12 4ZZ -0.00682 -0.00628 0.00054 -0.00216 -0.01406 13 4XY 0.00010 0.00014 0.00010 0.00003 0.00267 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00035 -0.00017 -0.00007 0.00000 0.06685 17 2S 0.00100 0.00131 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-0.00041 53 2S -0.00216 0.00002 0.00000 0.00000 -0.00593 54 8 H 1S 0.00253 0.00051 0.00264 0.00112 -0.00042 55 2S 0.00251 0.00010 0.00065 0.00024 -0.00718 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.14788 52 7 H 1S -0.00618 0.21177 53 2S -0.01622 0.10631 0.13870 54 8 H 1S -0.00718 -0.00041 -0.00593 0.21152 55 2S -0.02268 -0.00618 -0.01622 0.10956 0.14788 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S -0.00005 0.00000 -0.00002 0.00000 -0.00005 62 3PX -0.00011 0.00001 0.00006 0.00000 -0.00011 63 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00002 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00002 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00002 56 57 58 59 60 56 9 C 1S 2.05030 57 2S -0.01160 0.30031 58 2PX 0.00000 0.00000 0.39038 59 2PY 0.00000 0.00000 0.00000 0.40246 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.40056 61 3S -0.03316 0.22828 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.10819 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10761 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.10427 65 4XX -0.00133 -0.00272 0.00000 0.00000 0.00000 66 4YY -0.00147 -0.00008 0.00000 0.00000 0.00000 67 4ZZ -0.00147 -0.00003 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00165 0.02716 0.02267 0.01109 0.06227 72 2S -0.00068 0.01174 0.01384 0.00700 0.04034 73 11 H 1S -0.00170 0.02769 0.00017 0.09696 0.00000 74 2S -0.00070 0.01173 0.00018 0.06003 0.00000 75 12 H 1S -0.00166 0.02716 0.02271 0.01114 0.06219 76 2S -0.00068 0.01174 0.01386 0.00703 0.04029 61 62 63 64 65 61 3S 0.28873 62 3PX 0.00000 0.09441 63 3PY 0.00000 0.00000 0.08960 64 3PZ 0.00000 0.00000 0.00000 0.08380 65 4XX -0.00116 0.00000 0.00000 0.00000 0.00100 66 4YY 0.00023 0.00000 0.00000 0.00000 -0.00020 67 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03179 0.01598 0.00752 0.03993 -0.00041 72 2S 0.00895 0.01505 0.00733 0.03983 -0.00033 73 11 H 1S 0.03545 0.00012 0.06383 0.00000 -0.00096 74 2S 0.01086 0.00021 0.06129 0.00000 -0.00246 75 12 H 1S 0.03179 0.01600 0.00755 0.03988 -0.00041 76 2S 0.00895 0.01507 0.00736 0.03978 -0.00033 66 67 68 69 70 66 4YY 0.00168 67 4ZZ -0.00015 0.00110 68 4XY 0.00000 0.00000 0.00057 69 4XZ 0.00000 0.00000 0.00000 0.00148 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00047 71 10 H 1S -0.00070 0.00254 0.00050 0.00264 0.00112 72 2S -0.00157 0.00252 0.00010 0.00065 0.00024 73 11 H 1S 0.00732 -0.00081 0.00006 0.00000 0.00000 74 2S 0.00616 -0.00216 0.00002 0.00000 0.00000 75 12 H 1S -0.00070 0.00254 0.00051 0.00264 0.00112 76 2S -0.00156 0.00251 0.00010 0.00065 0.00024 71 72 73 74 75 71 10 H 1S 0.21152 72 2S 0.10955 0.14788 73 11 H 1S -0.00041 -0.00618 0.21177 74 2S -0.00593 -0.01622 0.10631 0.13870 75 12 H 1S -0.00042 -0.00718 -0.00041 -0.00593 0.21152 76 2S -0.00718 -0.02268 -0.00618 -0.01622 0.10956 76 76 2S 0.14788 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.70820 3 2PX 0.74199 4 2PY 0.73614 5 2PZ 0.57064 6 3S 0.50763 7 3PX 0.18317 8 3PY 0.20697 9 3PZ 0.42988 10 4XX 0.00237 11 4YY 0.01219 12 4ZZ -0.02448 13 4XY 0.00940 14 4XZ 0.00674 15 4YZ 0.00166 16 2 H 1S 0.53286 17 2S 0.35240 18 3 C 1S 1.99183 19 2S 0.70820 20 2PX 0.74198 21 2PY 0.73614 22 2PZ 0.57064 23 3S 0.50763 24 3PX 0.18317 25 3PY 0.20697 26 3PZ 0.42988 27 4XX 0.00237 28 4YY 0.01219 29 4ZZ -0.02448 30 4XY 0.00940 31 4XZ 0.00674 32 4YZ 0.00166 33 4 H 1S 0.53286 34 2S 0.35240 35 5 C 1S 1.99184 36 2S 0.67784 37 2PX 0.70337 38 2PY 0.71680 39 2PZ 0.71275 40 3S 0.63843 41 3PX 0.31148 42 3PY 0.35055 43 3PZ 0.35361 44 4XX -0.00139 45 4YY 0.00714 46 4ZZ 0.00414 47 4XY 0.00472 48 4XZ 0.01085 49 4YZ 0.00334 50 6 H 1S 0.52415 51 2S 0.32337 52 7 H 1S 0.52627 53 2S 0.32361 54 8 H 1S 0.52415 55 2S 0.32338 56 9 C 1S 1.99184 57 2S 0.67784 58 2PX 0.70337 59 2PY 0.71680 60 2PZ 0.71275 61 3S 0.63843 62 3PX 0.31148 63 3PY 0.35055 64 3PZ 0.35361 65 4XX -0.00139 66 4YY 0.00714 67 4ZZ 0.00414 68 4XY 0.00472 69 4XZ 0.01085 70 4YZ 0.00334 71 10 H 1S 0.52415 72 2S 0.32337 73 11 H 1S 0.52627 74 2S 0.32361 75 12 H 1S 0.52415 76 2S 0.32338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801791 0.363148 0.723341 -0.045184 0.374199 -0.030874 2 H 0.363148 0.620574 -0.045184 0.007240 -0.058931 -0.000632 3 C 0.723341 -0.045184 4.801792 0.363148 -0.028306 -0.000787 4 H -0.045184 0.007240 0.363148 0.620574 -0.012929 0.000178 5 C 0.374199 -0.058931 -0.028306 -0.012929 5.097399 0.367480 6 H -0.030874 -0.000632 -0.000787 0.000178 0.367480 0.578514 7 H -0.035612 0.004752 -0.005747 0.007508 0.373289 -0.028744 8 H -0.030864 -0.000640 -0.000775 0.000178 0.367478 -0.037470 9 C -0.028305 -0.012929 0.374198 -0.058931 0.006049 -0.000161 10 H -0.000785 0.000178 -0.030873 -0.000633 -0.000161 0.000020 11 H -0.005747 0.007508 -0.035612 0.004752 0.000063 0.000000 12 H -0.000777 0.000178 -0.030866 -0.000638 -0.000161 -0.000005 7 8 9 10 11 12 1 C -0.035612 -0.030864 -0.028305 -0.000785 -0.005747 -0.000777 2 H 0.004752 -0.000640 -0.012929 0.000178 0.007508 0.000178 3 C -0.005747 -0.000775 0.374198 -0.030873 -0.035612 -0.030866 4 H 0.007508 0.000178 -0.058931 -0.000633 0.004752 -0.000638 5 C 0.373289 0.367478 0.006049 -0.000161 0.000063 -0.000161 6 H -0.028744 -0.037470 -0.000161 0.000020 0.000000 -0.000005 7 H 0.563100 -0.028743 0.000063 0.000000 0.000019 0.000000 8 H -0.028743 0.578517 -0.000161 -0.000005 0.000000 0.000020 9 C 0.000063 -0.000161 5.097400 0.367479 0.373289 0.367478 10 H 0.000000 -0.000005 0.367479 0.578514 -0.028744 -0.037470 11 H 0.000019 0.000000 0.373289 -0.028744 0.563100 -0.028743 12 H 0.000000 0.000020 0.367478 -0.037470 -0.028743 0.578516 Mulliken atomic charges: 1 1 C -0.084331 2 H 0.114737 3 C -0.084331 4 H 0.114737 5 C -0.485468 6 H 0.152481 7 H 0.150116 8 H 0.152465 9 C -0.485468 10 H 0.152479 11 H 0.150115 12 H 0.152467 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030407 2 H 0.000000 3 C 0.030407 4 H 0.000000 5 C -0.030407 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.030407 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.025229 2 H -0.019615 3 C 0.025229 4 H -0.019614 5 C 0.088989 6 H -0.037174 7 H -0.020276 8 H -0.037152 9 C 0.088989 10 H -0.037171 11 H -0.020276 12 H -0.037156 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005614 2 H 0.000000 3 C 0.005614 4 H 0.000000 5 C -0.005614 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.005614 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1546 YY= -25.3512 ZZ= -27.5806 XY= 0.3361 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8742 YY= 0.6776 ZZ= -1.5518 XY= 0.3361 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0024 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0016 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9495 YYYY= -66.4064 ZZZZ= -41.8465 XXXY= 3.4182 XXXZ= 0.0001 YYYX= -1.8128 YYYZ= -0.0002 ZZZX= -0.0007 ZZZY= 0.0001 XXYY= -84.2063 XXZZ= -75.8861 YYZZ= -19.5120 XXYZ= 0.0003 YYXZ= 0.0005 ZZXY= 1.8254 N-N= 1.155242179754D+02 E-N=-5.940012914804D+02 KE= 1.555978343127D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17817 15.87364 2 (A)--O -10.17734 15.88569 3 (A)--O -10.17696 15.88229 4 (A)--O -10.17693 15.88467 5 (A)--O -0.78910 1.46238 6 (A)--O -0.72169 1.36039 7 (A)--O -0.63720 1.45854 8 (A)--O -0.54069 1.16699 9 (A)--O -0.43725 1.14813 10 (A)--O -0.43490 1.07379 11 (A)--O -0.41041 0.93036 12 (A)--O -0.39744 0.96154 13 (A)--O -0.36919 1.08756 14 (A)--O -0.35591 1.28528 15 (A)--O -0.33507 1.21094 16 (A)--O -0.23498 1.12672 17 (A)--V 0.03629 1.32345 18 (A)--V 0.12125 0.95553 19 (A)--V 0.12217 0.93564 20 (A)--V 0.12651 0.94141 21 (A)--V 0.17282 0.85816 22 (A)--V 0.17642 1.02191 23 (A)--V 0.18401 0.94899 24 (A)--V 0.18610 1.01792 25 (A)--V 0.18692 1.09916 26 (A)--V 0.24717 1.78710 27 (A)--V 0.30755 1.17935 28 (A)--V 0.43279 1.43516 29 (A)--V 0.50210 1.58594 30 (A)--V 0.51433 1.85529 31 (A)--V 0.53952 1.87419 32 (A)--V 0.56577 1.67803 33 (A)--V 0.58808 2.26209 34 (A)--V 0.62135 2.10643 35 (A)--V 0.67409 2.33482 36 (A)--V 0.70386 1.84042 37 (A)--V 0.72623 1.97658 38 (A)--V 0.74343 2.13363 39 (A)--V 0.77519 2.43395 40 (A)--V 0.78681 2.55124 41 (A)--V 0.86726 2.55589 42 (A)--V 0.88429 2.54193 43 (A)--V 0.88816 2.54200 44 (A)--V 0.89530 2.50743 45 (A)--V 0.92311 2.49235 46 (A)--V 0.93575 2.55643 47 (A)--V 0.95743 2.75264 48 (A)--V 0.96462 2.74622 49 (A)--V 1.16136 2.39512 50 (A)--V 1.21696 2.15376 51 (A)--V 1.28577 2.29672 52 (A)--V 1.37873 2.55169 53 (A)--V 1.41092 2.34113 54 (A)--V 1.47169 2.60125 55 (A)--V 1.65989 2.83569 56 (A)--V 1.76343 2.94857 57 (A)--V 1.80406 3.10874 58 (A)--V 1.87378 3.19503 59 (A)--V 1.92342 3.06235 60 (A)--V 1.94864 3.27743 61 (A)--V 2.05356 3.36254 62 (A)--V 2.09458 3.33152 63 (A)--V 2.21928 3.61496 64 (A)--V 2.27994 3.63206 65 (A)--V 2.29002 3.73724 66 (A)--V 2.29730 3.72457 67 (A)--V 2.37090 3.67972 68 (A)--V 2.41734 3.81069 69 (A)--V 2.47576 3.72600 70 (A)--V 2.65687 4.29362 71 (A)--V 2.83768 4.86922 72 (A)--V 2.93764 4.62178 73 (A)--V 4.11341 10.16110 74 (A)--V 4.18965 10.23336 75 (A)--V 4.32332 10.16508 76 (A)--V 4.44516 10.11384 Total kinetic energy from orbitals= 1.555978343127D+02 Exact polarizability: 59.898 5.262 41.472 0.000 0.000 29.193 Approx polarizability: 76.016 12.933 60.409 0.000 0.000 39.399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001175 -0.000000869 0.000005925 2 1 0.000019552 0.000003113 -0.000012138 3 6 0.000002378 -0.000001817 -0.000005494 4 1 -0.000020127 0.000002542 0.000012102 5 6 0.000043522 0.000000718 0.000013231 6 1 -0.000006140 0.000001832 0.000002619 7 1 -0.000014186 0.000001091 -0.000002674 8 1 -0.000005937 -0.000005179 -0.000000286 9 6 -0.000044477 0.000000423 -0.000013726 10 1 0.000006173 0.000002213 -0.000002196 11 1 0.000014271 0.000000773 0.000002668 12 1 0.000006145 -0.000004841 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044477 RMS 0.000012964 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) -0.000001( 13) 0.000006( 25) 2 H 0.000020( 2) 0.000003( 14) -0.000012( 26) 3 C 0.000002( 3) -0.000002( 15) -0.000005( 27) 4 H -0.000020( 4) 0.000003( 16) 0.000012( 28) 5 C 0.000044( 5) 0.000001( 17) 0.000013( 29) 6 H -0.000006( 6) 0.000002( 18) 0.000003( 30) 7 H -0.000014( 7) 0.000001( 19) -0.000003( 31) 8 H -0.000006( 8) -0.000005( 20) 0.000000( 32) 9 C -0.000044( 9) 0.000000( 21) -0.000014( 33) 10 H 0.000006( 10) 0.000002( 22) -0.000002( 34) 11 H 0.000014( 11) 0.000001( 23) 0.000003( 35) 12 H 0.000006( 12) -0.000005( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000044477 RMS 0.000012964 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 115.5242179754 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. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -157.227022595 A.U. after 9 cycles Convg = 0.1719D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 43.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18191 -10.17819 -10.17728 -10.17205 -0.78921 Alpha occ. eigenvalues -- -0.72174 -0.63712 -0.54070 -0.43753 -0.43488 Alpha occ. eigenvalues -- -0.41206 -0.39584 -0.36963 -0.35530 -0.33496 Alpha occ. eigenvalues -- -0.23497 Alpha virt. eigenvalues -- 0.03627 0.11638 0.12419 0.12888 0.16996 Alpha virt. eigenvalues -- 0.17542 0.18476 0.18687 0.18963 0.24701 Alpha virt. eigenvalues -- 0.30771 0.43275 0.50200 0.51433 0.53924 Alpha virt. eigenvalues -- 0.56593 0.58803 0.62149 0.67409 0.70396 Alpha virt. eigenvalues -- 0.72558 0.74409 0.77476 0.78729 0.86608 Alpha virt. eigenvalues -- 0.88354 0.88856 0.89648 0.92245 0.93663 Alpha virt. eigenvalues -- 0.95458 0.96759 1.16130 1.21697 1.28573 Alpha virt. eigenvalues -- 1.37867 1.41101 1.47170 1.65990 1.76318 Alpha virt. eigenvalues -- 1.80427 1.87372 1.92339 1.94869 2.05352 Alpha virt. eigenvalues -- 2.09458 2.21925 2.27980 2.28962 2.29769 Alpha virt. eigenvalues -- 2.37105 2.41739 2.47576 2.65688 2.83768 Alpha virt. eigenvalues -- 2.93765 4.11331 4.18965 4.32333 4.44521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797777 0.363170 0.723194 -0.043329 0.374932 -0.030445 2 H 0.363170 0.621145 -0.047049 0.007241 -0.057449 -0.000709 3 C 0.723194 -0.047049 4.806389 0.363116 -0.028398 -0.000727 4 H -0.043329 0.007241 0.363116 0.620021 -0.012690 0.000172 5 C 0.374932 -0.057449 -0.028398 -0.012690 5.093348 0.368530 6 H -0.030445 -0.000709 -0.000727 0.000172 0.368530 0.568908 7 H -0.036304 0.004737 -0.005960 0.007422 0.374190 -0.028279 8 H -0.030435 -0.000717 -0.000716 0.000171 0.368529 -0.035906 9 C -0.028216 -0.013170 0.373158 -0.060434 0.006049 -0.000165 10 H -0.000845 0.000185 -0.031307 -0.000554 -0.000158 0.000020 11 H -0.005530 0.007601 -0.034909 0.004768 0.000048 0.000000 12 H -0.000837 0.000185 -0.031299 -0.000559 -0.000157 -0.000005 7 8 9 10 11 12 1 C -0.036304 -0.030435 -0.028216 -0.000845 -0.005530 -0.000837 2 H 0.004737 -0.000717 -0.013170 0.000185 0.007601 0.000185 3 C -0.005960 -0.000716 0.373158 -0.031307 -0.034909 -0.031299 4 H 0.007422 0.000171 -0.060434 -0.000554 0.004768 -0.000559 5 C 0.374190 0.368529 0.006049 -0.000158 0.000048 -0.000157 6 H -0.028279 -0.035906 -0.000165 0.000020 0.000000 -0.000005 7 H 0.560177 -0.028279 0.000077 0.000000 0.000019 0.000000 8 H -0.028279 0.568908 -0.000165 -0.000005 0.000000 0.000020 9 C 0.000077 -0.000165 5.102115 0.366295 0.372346 0.366293 10 H 0.000000 -0.000005 0.366295 0.588335 -0.029212 -0.039090 11 H 0.000019 0.000000 0.372346 -0.029212 0.566036 -0.029211 12 H 0.000000 0.000020 0.366293 -0.039090 -0.029211 0.588341 Mulliken atomic charges: 1 1 C -0.083133 2 H 0.114828 3 C -0.085491 4 H 0.114655 5 C -0.486775 6 H 0.158606 7 H 0.152200 8 H 0.158594 9 C -0.484184 10 H 0.146335 11 H 0.148044 12 H 0.146321 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031695 2 H 0.000000 3 C 0.029164 4 H 0.000000 5 C -0.017375 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.043484 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039124 2 H -0.019980 3 C 0.011364 4 H -0.019233 5 C 0.077739 6 H -0.028812 7 H -0.017918 8 H -0.028790 9 C 0.100211 10 H -0.045567 11 H -0.022585 12 H -0.045553 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019144 2 H 0.000000 3 C -0.007869 4 H 0.000000 5 C 0.002219 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.013494 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2877 Y= -0.0253 Z= 0.0002 Tot= 0.2888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1558 YY= -25.3514 ZZ= -27.5812 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8736 YY= 0.6780 ZZ= -1.5517 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3466 YYY= 0.0064 ZZZ= 0.0024 XYY= -0.2256 XXY= -0.0665 XXZ= 0.0002 XZZ= -0.3317 YZZ= -0.0549 YYZ= -0.0016 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9721 YYYY= -66.4071 ZZZZ= -41.8485 XXXY= 3.4158 XXXZ= 0.0001 YYYX= -1.8132 YYYZ= -0.0002 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -84.2082 XXZZ= -75.8905 YYZZ= -19.5125 XXYZ= 0.0006 YYXZ= 0.0006 ZZXY= 1.8246 N-N= 1.155242179754D+02 E-N=-5.940011932892D+02 KE= 1.555978265468D+02 Exact polarizability: 59.912 5.259 41.471 0.000 0.000 29.193 Approx polarizability: 76.039 12.930 60.408 0.000 0.000 39.401 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292931 0.000111365 -0.000000556 2 1 0.000047656 -0.000070115 0.000003074 3 6 -0.000239834 0.000137754 -0.000002071 4 1 0.000012397 -0.000094126 0.000002585 5 6 0.000013973 0.000061270 0.000000307 6 1 0.000143523 -0.000006900 -0.000212908 7 1 -0.000054019 -0.000107113 0.000001176 8 1 0.000143443 -0.000003636 0.000209631 9 6 -0.000110682 0.000073737 0.000000725 10 1 0.000180075 0.000007070 0.000229076 11 1 -0.000023893 -0.000114497 0.000000710 12 1 0.000180290 0.000005192 -0.000231748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292931 RMS 0.000122740 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 115.5242179754 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. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -157.227022593 A.U. after 9 cycles Convg = 0.1719D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 43.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18191 -10.17819 -10.17728 -10.17205 -0.78921 Alpha occ. eigenvalues -- -0.72174 -0.63712 -0.54070 -0.43753 -0.43488 Alpha occ. eigenvalues -- -0.41206 -0.39584 -0.36963 -0.35530 -0.33496 Alpha occ. eigenvalues -- -0.23497 Alpha virt. eigenvalues -- 0.03627 0.11638 0.12419 0.12888 0.16996 Alpha virt. eigenvalues -- 0.17542 0.18475 0.18687 0.18963 0.24701 Alpha virt. eigenvalues -- 0.30771 0.43275 0.50200 0.51433 0.53924 Alpha virt. eigenvalues -- 0.56593 0.58803 0.62149 0.67409 0.70396 Alpha virt. eigenvalues -- 0.72558 0.74409 0.77476 0.78729 0.86608 Alpha virt. eigenvalues -- 0.88354 0.88856 0.89648 0.92245 0.93663 Alpha virt. eigenvalues -- 0.95458 0.96759 1.16130 1.21697 1.28573 Alpha virt. eigenvalues -- 1.37867 1.41101 1.47170 1.65990 1.76318 Alpha virt. eigenvalues -- 1.80427 1.87372 1.92339 1.94869 2.05352 Alpha virt. eigenvalues -- 2.09458 2.21925 2.27980 2.28962 2.29769 Alpha virt. eigenvalues -- 2.37105 2.41739 2.47576 2.65688 2.83768 Alpha virt. eigenvalues -- 2.93765 4.11331 4.18965 4.32333 4.44521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806388 0.363116 0.723194 -0.047049 0.373158 -0.031308 2 H 0.363116 0.620021 -0.043329 0.007241 -0.060434 -0.000553 3 C 0.723194 -0.043329 4.797778 0.363170 -0.028217 -0.000847 4 H -0.047049 0.007241 0.363170 0.621145 -0.013169 0.000185 5 C 0.373158 -0.060434 -0.028217 -0.013169 5.102115 0.366295 6 H -0.031308 -0.000553 -0.000847 0.000185 0.366295 0.588335 7 H -0.034909 0.004768 -0.005530 0.007601 0.372346 -0.029213 8 H -0.031298 -0.000560 -0.000835 0.000185 0.366293 -0.039090 9 C -0.028397 -0.012690 0.374932 -0.057449 0.006049 -0.000157 10 H -0.000726 0.000172 -0.030443 -0.000710 -0.000165 0.000020 11 H -0.005960 0.007422 -0.036304 0.004737 0.000077 0.000000 12 H -0.000717 0.000171 -0.030436 -0.000716 -0.000165 -0.000005 7 8 9 10 11 12 1 C -0.034909 -0.031298 -0.028397 -0.000726 -0.005960 -0.000717 2 H 0.004768 -0.000560 -0.012690 0.000172 0.007422 0.000171 3 C -0.005530 -0.000835 0.374932 -0.030443 -0.036304 -0.030436 4 H 0.007601 0.000185 -0.057449 -0.000710 0.004737 -0.000716 5 C 0.372346 0.366293 0.006049 -0.000165 0.000077 -0.000165 6 H -0.029213 -0.039090 -0.000157 0.000020 0.000000 -0.000005 7 H 0.566036 -0.029211 0.000048 0.000000 0.000019 0.000000 8 H -0.029211 0.588341 -0.000157 -0.000005 0.000000 0.000020 9 C 0.000048 -0.000157 5.093348 0.368530 0.374190 0.368529 10 H 0.000000 -0.000005 0.368530 0.568909 -0.028279 -0.035906 11 H 0.000019 0.000000 0.374190 -0.028279 0.560177 -0.028279 12 H 0.000000 0.000020 0.368529 -0.035906 -0.028279 0.568908 Mulliken atomic charges: 1 1 C -0.085491 2 H 0.114655 3 C -0.083133 4 H 0.114828 5 C -0.484184 6 H 0.146337 7 H 0.148044 8 H 0.146318 9 C -0.486774 10 H 0.158605 11 H 0.152199 12 H 0.158595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.029164 2 H 0.000000 3 C 0.031695 4 H 0.000000 5 C -0.043484 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017375 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.011364 2 H -0.019233 3 C 0.039123 4 H -0.019980 5 C 0.100212 6 H -0.045571 7 H -0.022585 8 H -0.045549 9 C 0.077739 10 H -0.028809 11 H -0.017918 12 H -0.028793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007869 2 H 0.000000 3 C 0.019144 4 H 0.000000 5 C -0.013494 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.002219 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2877 Y= 0.0253 Z= 0.0002 Tot= 0.2888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1558 YY= -25.3514 ZZ= -27.5812 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8736 YY= 0.6780 ZZ= -1.5517 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3465 YYY= -0.0064 ZZZ= 0.0024 XYY= 0.2256 XXY= 0.0666 XXZ= 0.0002 XZZ= 0.3317 YZZ= 0.0549 YYZ= -0.0016 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9721 YYYY= -66.4071 ZZZZ= -41.8485 XXXY= 3.4157 XXXZ= 0.0001 YYYX= -1.8132 YYYZ= -0.0002 ZZZX= -0.0004 ZZZY= 0.0000 XXYY= -84.2082 XXZZ= -75.8905 YYZZ= -19.5125 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= 1.8246 N-N= 1.155242179754D+02 E-N=-5.940011933134D+02 KE= 1.555978265531D+02 Exact polarizability: 59.912 5.259 41.471 0.000 0.000 29.193 Approx polarizability: 76.039 12.930 60.408 0.000 0.000 39.401 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241073 -0.000138065 -0.000001189 2 1 -0.000012973 0.000094106 0.000003155 3 6 0.000294163 -0.000111673 -0.000001566 4 1 -0.000048229 0.000070093 0.000002496 5 6 0.000109687 -0.000073341 0.000001115 6 1 -0.000180007 -0.000007442 0.000228690 7 1 0.000023976 0.000114513 0.000001009 8 1 -0.000180109 -0.000004901 -0.000232090 9 6 -0.000014970 -0.000060874 0.000000113 10 1 -0.000143441 0.000006438 -0.000212533 11 1 0.000054103 0.000107126 0.000000837 12 1 -0.000143274 0.000004019 0.000209962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294163 RMS 0.000122859 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 115.5242179754 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. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -157.226989690 A.U. after 8 cycles Convg = 0.7132D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 43.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17826 -10.17750 -10.17719 -10.17649 -0.78911 Alpha occ. eigenvalues -- -0.72171 -0.63721 -0.54070 -0.43726 -0.43491 Alpha occ. eigenvalues -- -0.41042 -0.39745 -0.36919 -0.35591 -0.33508 Alpha occ. eigenvalues -- -0.23499 Alpha virt. eigenvalues -- 0.03628 0.11981 0.12274 0.12719 0.17277 Alpha virt. eigenvalues -- 0.17643 0.18403 0.18406 0.18906 0.24716 Alpha virt. eigenvalues -- 0.30758 0.43278 0.50210 0.51432 0.53948 Alpha virt. eigenvalues -- 0.56579 0.58808 0.62134 0.67408 0.70387 Alpha virt. eigenvalues -- 0.72622 0.74342 0.77518 0.78682 0.86725 Alpha virt. eigenvalues -- 0.88338 0.88904 0.89530 0.92294 0.93581 Alpha virt. eigenvalues -- 0.95737 0.96481 1.16135 1.21696 1.28577 Alpha virt. eigenvalues -- 1.37872 1.41092 1.47168 1.65988 1.76343 Alpha virt. eigenvalues -- 1.80405 1.87377 1.92341 1.94863 2.05355 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27993 2.28999 2.29732 Alpha virt. eigenvalues -- 2.37090 2.41734 2.47575 2.65686 2.83767 Alpha virt. eigenvalues -- 2.93763 4.11340 4.18964 4.32332 4.44515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.796786 0.365282 0.723332 -0.045812 0.375027 -0.030402 2 H 0.365282 0.607225 -0.044556 0.007241 -0.057845 -0.000661 3 C 0.723332 -0.044556 4.806953 0.360791 -0.028869 -0.000755 4 H -0.045812 0.007241 0.360791 0.634278 -0.013266 0.000179 5 C 0.375027 -0.057845 -0.028869 -0.013266 5.098073 0.367992 6 H -0.030402 -0.000661 -0.000755 0.000179 0.367992 0.574227 7 H -0.036081 0.004750 -0.005996 0.007772 0.371068 -0.029328 8 H -0.030392 -0.000669 -0.000744 0.000179 0.367993 -0.036765 9 C -0.027733 -0.012608 0.373367 -0.060043 0.006049 -0.000160 10 H -0.000816 0.000177 -0.031348 -0.000602 -0.000163 0.000020 11 H -0.005515 0.007255 -0.035132 0.004753 0.000062 0.000000 12 H -0.000807 0.000177 -0.031341 -0.000608 -0.000163 -0.000005 7 8 9 10 11 12 1 C -0.036081 -0.030392 -0.027733 -0.000816 -0.005515 -0.000807 2 H 0.004750 -0.000669 -0.012608 0.000177 0.007255 0.000177 3 C -0.005996 -0.000744 0.373367 -0.031348 -0.035132 -0.031341 4 H 0.007772 0.000179 -0.060043 -0.000602 0.004753 -0.000608 5 C 0.371068 0.367993 0.006049 -0.000163 0.000062 -0.000163 6 H -0.029328 -0.036765 -0.000160 0.000020 0.000000 -0.000005 7 H 0.575533 -0.029326 0.000063 0.000000 0.000019 0.000000 8 H -0.029326 0.574217 -0.000160 -0.000005 0.000000 0.000020 9 C 0.000063 -0.000160 5.096945 0.366955 0.375303 0.366952 10 H 0.000000 -0.000005 0.366955 0.582813 -0.028160 -0.038181 11 H 0.000019 0.000000 0.375303 -0.028160 0.550927 -0.028159 12 H 0.000000 0.000020 0.366952 -0.038181 -0.028159 0.582825 Mulliken atomic charges: 1 1 C -0.082869 2 H 0.124232 3 C -0.085699 4 H 0.105139 5 C -0.485958 6 H 0.155659 7 H 0.141526 8 H 0.155653 9 C -0.484932 10 H 0.149310 11 H 0.158648 12 H 0.149291 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041363 2 H 0.000000 3 C 0.019440 4 H 0.000000 5 C -0.033120 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.027683 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.026017 2 H -0.012159 3 C 0.024477 4 H -0.027123 5 C 0.088913 6 H -0.034380 7 H -0.026881 8 H -0.034350 9 C 0.089016 10 H -0.039922 11 H -0.013697 12 H -0.039912 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013858 2 H 0.000000 3 C -0.002646 4 H 0.000000 5 C -0.006698 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.004515 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0253 Y= -0.1992 Z= 0.0002 Tot= 0.2008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1545 YY= -25.3527 ZZ= -27.5807 XY= 0.3365 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8748 YY= 0.6766 ZZ= -1.5514 XY= 0.3365 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2076 YYY= -0.6232 ZZZ= 0.0024 XYY= 0.0868 XXY= -0.5463 XXZ= 0.0002 XZZ= -0.1010 YZZ= -0.1010 YYZ= -0.0016 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9493 YYYY= -66.4162 ZZZZ= -41.8467 XXXY= 3.4209 XXXZ= 0.0005 YYYX= -1.8110 YYYZ= 0.0000 ZZZX= -0.0006 ZZZY= 0.0001 XXYY= -84.2096 XXZZ= -75.8862 YYZZ= -19.5128 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 1.8256 N-N= 1.155242179754D+02 E-N=-5.940011247240D+02 KE= 1.555978164000D+02 Exact polarizability: 59.897 5.260 41.473 0.000 0.000 29.191 Approx polarizability: 76.016 12.932 60.413 0.000 0.000 39.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006236 -0.000239506 -0.000000752 2 1 -0.000091749 0.000278135 0.000003127 3 6 0.000002338 -0.000246088 -0.000001908 4 1 -0.000131467 0.000280434 0.000002522 5 6 0.000004856 -0.000153839 0.000000626 6 1 0.000050433 -0.000093300 -0.000113124 7 1 0.000024985 0.000288862 0.000000893 8 1 0.000050516 -0.000090072 0.000110004 9 6 -0.000085136 -0.000117613 0.000000500 10 1 0.000062888 -0.000083538 0.000119181 11 1 0.000055359 0.000261969 0.000000914 12 1 0.000063213 -0.000085445 -0.000121982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288862 RMS 0.000128921 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 115.5242179754 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. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -157.226989692 A.U. after 8 cycles Convg = 0.7132D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 43.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17826 -10.17750 -10.17719 -10.17649 -0.78911 Alpha occ. eigenvalues -- -0.72171 -0.63721 -0.54070 -0.43726 -0.43491 Alpha occ. eigenvalues -- -0.41042 -0.39745 -0.36919 -0.35591 -0.33508 Alpha occ. eigenvalues -- -0.23499 Alpha virt. eigenvalues -- 0.03628 0.11981 0.12274 0.12719 0.17277 Alpha virt. eigenvalues -- 0.17643 0.18403 0.18407 0.18906 0.24716 Alpha virt. eigenvalues -- 0.30758 0.43278 0.50210 0.51432 0.53948 Alpha virt. eigenvalues -- 0.56579 0.58808 0.62134 0.67408 0.70387 Alpha virt. eigenvalues -- 0.72622 0.74342 0.77518 0.78682 0.86725 Alpha virt. eigenvalues -- 0.88338 0.88904 0.89530 0.92294 0.93581 Alpha virt. eigenvalues -- 0.95737 0.96481 1.16135 1.21696 1.28577 Alpha virt. eigenvalues -- 1.37872 1.41092 1.47168 1.65988 1.76343 Alpha virt. eigenvalues -- 1.80405 1.87377 1.92341 1.94863 2.05355 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27993 2.28999 2.29732 Alpha virt. eigenvalues -- 2.37090 2.41734 2.47575 2.65686 2.83767 Alpha virt. eigenvalues -- 2.93763 4.11340 4.18964 4.32332 4.44515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806952 0.360791 0.723332 -0.044556 0.373368 -0.031350 2 H 0.360791 0.634278 -0.045812 0.007241 -0.060043 -0.000601 3 C 0.723332 -0.045812 4.796787 0.365282 -0.027733 -0.000817 4 H -0.044556 0.007241 0.365282 0.607225 -0.012608 0.000177 5 C 0.373368 -0.060043 -0.027733 -0.012608 5.096945 0.366956 6 H -0.031350 -0.000601 -0.000817 0.000177 0.366956 0.582811 7 H -0.035132 0.004753 -0.005515 0.007255 0.375303 -0.028160 8 H -0.031340 -0.000610 -0.000806 0.000177 0.366951 -0.038181 9 C -0.028869 -0.013267 0.375026 -0.057846 0.006049 -0.000163 10 H -0.000754 0.000179 -0.030401 -0.000662 -0.000160 0.000020 11 H -0.005996 0.007772 -0.036081 0.004750 0.000063 0.000000 12 H -0.000746 0.000179 -0.030394 -0.000668 -0.000160 -0.000005 7 8 9 10 11 12 1 C -0.035132 -0.031340 -0.028869 -0.000754 -0.005996 -0.000746 2 H 0.004753 -0.000610 -0.013267 0.000179 0.007772 0.000179 3 C -0.005515 -0.000806 0.375026 -0.030401 -0.036081 -0.030394 4 H 0.007255 0.000177 -0.057846 -0.000662 0.004750 -0.000668 5 C 0.375303 0.366951 0.006049 -0.000160 0.000063 -0.000160 6 H -0.028160 -0.038181 -0.000163 0.000020 0.000000 -0.000005 7 H 0.550927 -0.028159 0.000062 0.000000 0.000019 0.000000 8 H -0.028159 0.582827 -0.000163 -0.000005 0.000000 0.000020 9 C 0.000062 -0.000163 5.098073 0.367992 0.371068 0.367993 10 H 0.000000 -0.000005 0.367992 0.574225 -0.029328 -0.036765 11 H 0.000019 0.000000 0.371068 -0.029328 0.575533 -0.029326 12 H 0.000000 0.000020 0.367993 -0.036765 -0.029326 0.574218 Mulliken atomic charges: 1 1 C -0.085699 2 H 0.105139 3 C -0.082869 4 H 0.124232 5 C -0.484932 6 H 0.149313 7 H 0.158648 8 H 0.149288 9 C -0.485957 10 H 0.155658 11 H 0.141525 12 H 0.155653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019440 2 H 0.000000 3 C 0.041363 4 H 0.000000 5 C -0.027683 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.033121 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.024477 2 H -0.027123 3 C 0.026017 4 H -0.012159 5 C 0.089017 6 H -0.039924 7 H -0.013697 8 H -0.039910 9 C 0.088913 10 H -0.034375 11 H -0.026881 12 H -0.034355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002646 2 H 0.000000 3 C 0.013858 4 H 0.000000 5 C -0.004514 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.006698 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0253 Y= 0.1992 Z= 0.0002 Tot= 0.2008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1545 YY= -25.3527 ZZ= -27.5807 XY= 0.3365 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8748 YY= 0.6766 ZZ= -1.5514 XY= 0.3365 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2075 YYY= 0.6232 ZZZ= 0.0024 XYY= -0.0868 XXY= 0.5463 XXZ= 0.0002 XZZ= 0.1010 YZZ= 0.1010 YYZ= -0.0016 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9493 YYYY= -66.4162 ZZZZ= -41.8467 XXXY= 3.4209 XXXZ= -0.0003 YYYX= -1.8109 YYYZ= -0.0003 ZZZX= -0.0007 ZZZY= 0.0000 XXYY= -84.2096 XXZZ= -75.8862 YYZZ= -19.5128 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 1.8256 N-N= 1.155242179754D+02 E-N=-5.940011247256D+02 KE= 1.555978163994D+02 Exact polarizability: 59.897 5.260 41.473 0.000 0.000 29.191 Approx polarizability: 76.016 12.932 60.413 0.000 0.000 39.399 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001102 0.000245775 -0.000000991 2 1 0.000130895 -0.000280454 0.000003103 3 6 0.000007472 0.000239199 -0.000001726 4 1 0.000091172 -0.000278156 0.000002560 5 6 0.000084140 0.000118009 0.000000830 6 1 -0.000062793 0.000083163 0.000118769 7 1 -0.000055273 -0.000261955 0.000001282 8 1 -0.000063058 0.000085739 -0.000122352 9 6 -0.000005852 0.000154235 0.000000363 10 1 -0.000050376 0.000092841 -0.000112772 11 1 -0.000024903 -0.000288847 0.000000626 12 1 -0.000050322 0.000090451 0.000110310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288847 RMS 0.000128857 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 115.5242179754 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. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -157.226967627 A.U. after 7 cycles Convg = 0.4071D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17818 -10.17735 -10.17697 -10.17693 -0.78911 Alpha occ. eigenvalues -- -0.72170 -0.63721 -0.54069 -0.43726 -0.43490 Alpha occ. eigenvalues -- -0.41042 -0.39744 -0.36919 -0.35591 -0.33508 Alpha occ. eigenvalues -- -0.23499 Alpha virt. eigenvalues -- 0.03628 0.12121 0.12210 0.12644 0.17283 Alpha virt. eigenvalues -- 0.17602 0.18446 0.18618 0.18691 0.24717 Alpha virt. eigenvalues -- 0.30755 0.43278 0.50210 0.51433 0.53950 Alpha virt. eigenvalues -- 0.56576 0.58809 0.62135 0.67408 0.70384 Alpha virt. eigenvalues -- 0.72625 0.74343 0.77519 0.78682 0.86721 Alpha virt. eigenvalues -- 0.88428 0.88817 0.89525 0.92313 0.93577 Alpha virt. eigenvalues -- 0.95746 0.96463 1.16136 1.21696 1.28577 Alpha virt. eigenvalues -- 1.37872 1.41092 1.47169 1.65989 1.76343 Alpha virt. eigenvalues -- 1.80405 1.87377 1.92342 1.94864 2.05355 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27994 2.29002 2.29730 Alpha virt. eigenvalues -- 2.37090 2.41734 2.47575 2.65686 2.83768 Alpha virt. eigenvalues -- 2.93764 4.11341 4.18964 4.32332 4.44515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801822 0.363149 0.723324 -0.045185 0.374192 -0.031446 2 H 0.363149 0.620567 -0.045185 0.007240 -0.058929 -0.000637 3 C 0.723324 -0.045185 4.801823 0.363149 -0.028306 -0.000767 4 H -0.045185 0.007240 0.363149 0.620567 -0.012928 0.000183 5 C 0.374192 -0.058929 -0.028306 -0.012928 5.097516 0.365420 6 H -0.031446 -0.000637 -0.000767 0.000183 0.365420 0.589669 7 H -0.035612 0.004751 -0.005747 0.007508 0.373299 -0.029516 8 H -0.030299 -0.000635 -0.000794 0.000174 0.369390 -0.037467 9 C -0.028306 -0.012929 0.374192 -0.058929 0.006049 -0.000163 10 H -0.000765 0.000183 -0.031444 -0.000638 -0.000163 0.000020 11 H -0.005747 0.007508 -0.035612 0.004751 0.000063 0.000000 12 H -0.000795 0.000174 -0.030300 -0.000634 -0.000159 -0.000005 7 8 9 10 11 12 1 C -0.035612 -0.030299 -0.028306 -0.000765 -0.005747 -0.000795 2 H 0.004751 -0.000635 -0.012929 0.000183 0.007508 0.000174 3 C -0.005747 -0.000794 0.374192 -0.031444 -0.035612 -0.030300 4 H 0.007508 0.000174 -0.058929 -0.000638 0.004751 -0.000634 5 C 0.373299 0.369390 0.006049 -0.000163 0.000063 -0.000159 6 H -0.029516 -0.037467 -0.000163 0.000020 0.000000 -0.000005 7 H 0.563084 -0.027978 0.000063 0.000000 0.000019 0.000000 8 H -0.027978 0.567557 -0.000159 -0.000005 0.000000 0.000019 9 C 0.000063 -0.000159 5.097516 0.365420 0.373299 0.369391 10 H 0.000000 -0.000005 0.365420 0.589668 -0.029516 -0.037467 11 H 0.000019 0.000000 0.373299 -0.029516 0.563086 -0.027978 12 H 0.000000 0.000019 0.369391 -0.037467 -0.027978 0.567556 Mulliken atomic charges: 1 1 C -0.084332 2 H 0.114743 3 C -0.084332 4 H 0.114743 5 C -0.485444 6 H 0.144707 7 H 0.150130 8 H 0.160196 9 C -0.485443 10 H 0.144706 11 H 0.150128 12 H 0.160199 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030411 2 H 0.000000 3 C 0.030410 4 H 0.000000 5 C -0.030411 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.030411 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.025225 2 H -0.019606 3 C 0.025225 4 H -0.019606 5 C 0.088982 6 H -0.043754 7 H -0.020254 8 H -0.030592 9 C 0.088981 10 H -0.043750 11 H -0.020255 12 H -0.030594 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005619 2 H 0.000000 3 C 0.005619 4 H 0.000000 5 C -0.005619 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.005619 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1400 Tot= 0.1400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1556 YY= -25.3512 ZZ= -27.5813 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8738 YY= 0.6782 ZZ= -1.5520 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2678 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7080 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0801 XYZ= -0.0695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9634 YYYY= -66.4058 ZZZZ= -41.8493 XXXY= 3.4154 XXXZ= 0.0001 YYYX= -1.8136 YYYZ= -0.0002 ZZZX= -0.0007 ZZZY= 0.0001 XXYY= -84.2068 XXZZ= -75.8912 YYZZ= -19.5124 XXYZ= 0.0004 YYXZ= 0.0005 ZZXY= 1.8247 N-N= 1.155242179754D+02 E-N=-5.940011746961D+02 KE= 1.555978164879D+02 Exact polarizability: 59.898 5.261 41.471 0.000 0.000 29.192 Approx polarizability: 76.018 12.933 60.408 0.000 0.000 39.400 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000717 -0.000008124 0.000365707 2 1 0.000018204 0.000013547 -0.000195305 3 6 0.000001939 0.000007809 0.000364761 4 1 -0.000018768 -0.000013566 -0.000195880 5 6 0.000050337 -0.000003956 -0.000319824 6 1 -0.000146356 -0.000138842 0.000148147 7 1 -0.000015105 0.000001143 -0.000120440 8 1 0.000129077 0.000131634 0.000122422 9 6 -0.000051315 0.000004345 -0.000320114 10 1 0.000146428 0.000138458 0.000148474 11 1 0.000015180 -0.000001188 -0.000120757 12 1 -0.000128905 -0.000131261 0.000122810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365707 RMS 0.000149741 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.5242179754 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 115.5242179754 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. Keep R1 integrals in memory in canonical form, NReq= 5071875. SCF Done: E(RB+HF-LYP) = -157.226967903 A.U. after 7 cycles Convg = 0.4158D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 43.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17818 -10.17735 -10.17696 -10.17693 -0.78911 Alpha occ. eigenvalues -- -0.72170 -0.63721 -0.54069 -0.43726 -0.43490 Alpha occ. eigenvalues -- -0.41042 -0.39744 -0.36919 -0.35591 -0.33508 Alpha occ. eigenvalues -- -0.23499 Alpha virt. eigenvalues -- 0.03628 0.12121 0.12210 0.12644 0.17284 Alpha virt. eigenvalues -- 0.17604 0.18444 0.18618 0.18692 0.24717 Alpha virt. eigenvalues -- 0.30755 0.43278 0.50210 0.51433 0.53950 Alpha virt. eigenvalues -- 0.56576 0.58809 0.62135 0.67408 0.70383 Alpha virt. eigenvalues -- 0.72625 0.74344 0.77519 0.78682 0.86721 Alpha virt. eigenvalues -- 0.88428 0.88816 0.89525 0.92313 0.93577 Alpha virt. eigenvalues -- 0.95746 0.96463 1.16136 1.21696 1.28577 Alpha virt. eigenvalues -- 1.37872 1.41092 1.47169 1.65989 1.76343 Alpha virt. eigenvalues -- 1.80405 1.87377 1.92342 1.94864 2.05355 Alpha virt. eigenvalues -- 2.09458 2.21927 2.27994 2.29002 2.29730 Alpha virt. eigenvalues -- 2.37090 2.41734 2.47575 2.65686 2.83768 Alpha virt. eigenvalues -- 2.93764 4.11341 4.18964 4.32332 4.44515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801823 0.363149 0.723324 -0.045186 0.374194 -0.030308 2 H 0.363149 0.620568 -0.045186 0.007240 -0.058929 -0.000628 3 C 0.723324 -0.045186 4.801824 0.363149 -0.028307 -0.000805 4 H -0.045186 0.007240 0.363149 0.620568 -0.012928 0.000174 5 C 0.374194 -0.058929 -0.028307 -0.012928 5.097513 0.369393 6 H -0.030308 -0.000628 -0.000805 0.000174 0.369393 0.567546 7 H -0.035612 0.004752 -0.005748 0.007508 0.373296 -0.027980 8 H -0.031435 -0.000645 -0.000755 0.000182 0.365420 -0.037465 9 C -0.028306 -0.012929 0.374193 -0.058929 0.006049 -0.000159 10 H -0.000803 0.000174 -0.030307 -0.000629 -0.000159 0.000019 11 H -0.005748 0.007508 -0.035612 0.004752 0.000063 0.000000 12 H -0.000757 0.000183 -0.031437 -0.000644 -0.000163 -0.000005 7 8 9 10 11 12 1 C -0.035612 -0.031435 -0.028306 -0.000803 -0.005748 -0.000757 2 H 0.004752 -0.000645 -0.012929 0.000174 0.007508 0.000183 3 C -0.005748 -0.000755 0.374193 -0.030307 -0.035612 -0.031437 4 H 0.007508 0.000182 -0.058929 -0.000629 0.004752 -0.000644 5 C 0.373296 0.365420 0.006049 -0.000159 0.000063 -0.000163 6 H -0.027980 -0.037465 -0.000159 0.000019 0.000000 -0.000005 7 H 0.563101 -0.029516 0.000063 0.000000 0.000019 0.000000 8 H -0.029516 0.589663 -0.000163 -0.000005 0.000000 0.000020 9 C 0.000063 -0.000163 5.097514 0.369393 0.373296 0.365420 10 H 0.000000 -0.000005 0.369393 0.567547 -0.027979 -0.037466 11 H 0.000019 0.000000 0.373296 -0.027979 0.563099 -0.029515 12 H 0.000000 0.000020 0.365420 -0.037466 -0.029515 0.589664 Mulliken atomic charges: 1 1 C -0.084335 2 H 0.114743 3 C -0.084334 4 H 0.114743 5 C -0.485441 6 H 0.160218 7 H 0.150117 8 H 0.144698 9 C -0.485441 10 H 0.160215 11 H 0.150119 12 H 0.144699 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030408 2 H 0.000000 3 C 0.030408 4 H 0.000000 5 C -0.030408 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.030408 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.025225 2 H -0.019606 3 C 0.025224 4 H -0.019606 5 C 0.088978 6 H -0.030608 7 H -0.020263 8 H -0.043726 9 C 0.088978 10 H -0.030605 11 H -0.020262 12 H -0.043730 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005619 2 H 0.000000 3 C 0.005619 4 H 0.000000 5 C -0.005619 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.005619 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 400.5173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1404 Tot= 0.1404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.1556 YY= -25.3513 ZZ= -27.5812 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8738 YY= 0.6780 ZZ= -1.5518 XY= 0.3357 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2725 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7084 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0769 XYZ= 0.0686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -439.9642 YYYY= -66.4063 ZZZZ= -41.8486 XXXY= 3.4145 XXXZ= 0.0001 YYYX= -1.8135 YYYZ= -0.0002 ZZZX= -0.0007 ZZZY= 0.0001 XXYY= -84.2076 XXZZ= -75.8901 YYZZ= -19.5124 XXYZ= 0.0003 YYXZ= 0.0005 ZZXY= 1.8246 N-N= 1.155242179754D+02 E-N=-5.940011793538D+02 KE= 1.555978160581D+02 Exact polarizability: 59.898 5.261 41.471 0.000 0.000 29.192 Approx polarizability: 76.018 12.933 60.409 0.000 0.000 39.400 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000857 -0.000008036 -0.000367446 2 1 0.000018193 0.000013533 0.000201534 3 6 0.000002071 0.000007721 -0.000368393 4 1 -0.000018774 -0.000013540 0.000200962 5 6 0.000050368 -0.000003975 0.000321233 6 1 0.000129169 0.000128478 -0.000126215 7 1 -0.000015042 0.000001596 0.000122616 8 1 -0.000146438 -0.000136178 -0.000151015 9 6 -0.000051353 0.000004364 0.000320942 10 1 -0.000129089 -0.000128927 -0.000125777 11 1 0.000015133 -0.000001521 0.000122298 12 1 0.000146619 0.000136484 -0.000150738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368393 RMS 0.000150797 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.1851062126D-04 Isotropic polarizability= 43.52 Bohr**3. 1 2 3 1 0.599012D+02 2 0.526027D+01 0.414716D+02 3 -0.168492D-03 0.000000D+00 0.291915D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.8591077581D-08 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 8.0875067645D-04 Max difference in off-diagonal hyperpolarizabilities= 1.8940055816D-05 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.142731D-03 K= 2 block: 1 2 1 -0.141858D-03 2 0.587769D-04 0.257075D-03 K= 3 block: 1 2 3 1 -0.185850D-01 2 -0.199443D-01 -0.608918D-01 3 0.137329D-04 -0.504219D-04 0.809561D-01 Full mass-weighted force constant matrix: Low frequencies --- -8.8931 -0.0008 -0.0007 -0.0005 10.7621 34.3474 Low frequencies --- 182.3660 235.5435 246.6791 Diagonal vibrational polarizability: 0.8688213 0.6678715 3.2102673 Diagonal vibrational hyperpolarizability: -0.0000455 -0.0000308 -0.0067088 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 -- 182.3660 235.5389 246.6791 Red. masses -- 1.0801 1.2625 2.0907 Frc consts -- 0.0212 0.0413 0.0750 IR Inten -- 1.2472 0.0000 2.7872 Raman Activ -- 0.0000 2.7960 0.0000 Depolar (P) -- 0.5144 0.7500 0.5698 Depolar (U) -- 0.6794 0.8571 0.7260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.18 2 1 0.00 0.00 0.04 0.00 0.00 -0.31 0.00 0.00 0.18 3 6 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.18 4 1 0.00 0.00 0.04 0.00 0.00 0.31 0.00 0.00 0.18 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.13 6 1 -0.16 -0.31 -0.27 0.17 0.27 0.22 -0.18 0.24 -0.15 7 1 0.00 0.00 0.33 0.00 0.00 -0.31 0.00 0.00 -0.45 8 1 0.16 0.31 -0.27 -0.16 -0.27 0.22 0.18 -0.24 -0.14 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.13 10 1 0.16 0.31 -0.27 0.17 0.27 -0.22 0.18 -0.24 -0.14 11 1 0.00 0.00 0.33 0.00 0.00 0.31 0.00 0.00 -0.45 12 1 -0.16 -0.31 -0.27 -0.16 -0.27 -0.22 -0.18 0.24 -0.14 4 5 6 A A A Frequencies -- 283.7485 501.2865 756.7109 Red. masses -- 2.3464 2.7700 1.3070 Frc consts -- 0.1113 0.4101 0.4410 IR Inten -- 1.0006 0.0000 0.0000 Raman Activ -- 0.0000 3.7000 14.6316 Depolar (P) -- 0.7500 0.2352 0.7500 Depolar (U) -- 0.8571 0.3808 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 0.00 0.11 -0.12 0.00 0.00 0.00 0.11 2 1 0.19 0.20 0.00 0.25 -0.09 0.00 0.00 0.00 -0.54 3 6 0.05 0.19 0.00 -0.11 0.12 0.00 0.00 0.00 -0.11 4 1 0.19 0.20 0.00 -0.25 0.09 0.00 0.00 0.00 0.54 5 6 -0.05 -0.14 0.00 0.23 0.01 0.00 0.00 0.00 0.03 6 1 0.06 -0.31 0.00 0.14 0.15 0.01 -0.26 0.10 -0.09 7 1 -0.37 -0.16 0.00 0.51 0.02 0.00 0.00 0.00 -0.15 8 1 0.06 -0.31 0.00 0.14 0.15 -0.01 0.26 -0.10 -0.09 9 6 -0.05 -0.14 0.00 -0.23 -0.01 0.00 0.00 0.00 -0.03 10 1 0.06 -0.31 0.00 -0.14 -0.15 0.01 -0.26 0.10 0.09 11 1 -0.37 -0.16 0.00 -0.51 -0.02 0.00 0.00 0.00 0.15 12 1 0.06 -0.31 0.00 -0.14 -0.15 -0.01 0.26 -0.10 0.09 7 8 9 A A A Frequencies -- 884.2956 999.2610 1012.4811 Red. masses -- 1.7506 1.2380 1.0542 Frc consts -- 0.8066 0.7284 0.6367 IR Inten -- 0.0000 14.4330 25.1971 Raman Activ -- 5.7811 0.0000 0.0000 Depolar (P) -- 0.3408 0.7471 0.7399 Depolar (U) -- 0.5084 0.8552 0.8505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.00 0.04 0.02 0.00 0.00 0.00 -0.04 2 1 -0.23 0.09 0.00 0.40 0.07 0.00 0.00 0.00 0.68 3 6 0.03 -0.11 0.00 0.04 0.02 0.00 0.00 0.00 -0.04 4 1 0.23 -0.09 0.00 0.40 0.07 0.00 0.00 0.00 0.68 5 6 0.14 0.02 0.00 -0.07 -0.06 0.00 0.00 0.00 -0.03 6 1 0.30 -0.27 -0.03 -0.20 0.23 0.04 0.12 -0.05 0.03 7 1 -0.30 -0.01 0.00 0.36 -0.03 0.00 0.00 0.00 0.03 8 1 0.30 -0.27 0.03 -0.20 0.23 -0.04 -0.12 0.05 0.03 9 6 -0.14 -0.02 0.00 -0.07 -0.06 0.00 0.00 0.00 -0.03 10 1 -0.30 0.27 -0.03 -0.20 0.23 -0.04 -0.12 0.05 0.03 11 1 0.30 0.01 0.00 0.36 -0.03 0.00 0.00 0.00 0.03 12 1 -0.30 0.27 0.03 -0.20 0.23 0.04 0.12 -0.05 0.03 10 11 12 A A A Frequencies -- 1076.3160 1083.1294 1086.1660 Red. masses -- 1.5959 1.4392 3.3374 Frc consts -- 1.0893 0.9948 2.3198 IR Inten -- 0.0000 0.1863 1.2907 Raman Activ -- 0.6262 0.0000 0.0000 Depolar (P) -- 0.7500 0.1967 0.7499 Depolar (U) -- 0.8571 0.3288 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.09 0.23 -0.11 0.00 2 1 0.00 0.00 0.26 0.00 0.00 -0.18 0.13 -0.13 0.00 3 6 0.00 0.00 0.13 0.00 0.00 0.09 0.23 -0.11 0.00 4 1 0.00 0.00 -0.26 0.00 0.00 -0.18 0.13 -0.13 0.00 5 6 0.00 0.00 0.10 0.00 0.00 -0.11 -0.17 0.12 0.00 6 1 -0.40 0.07 -0.12 0.42 -0.08 0.13 -0.12 -0.05 -0.04 7 1 0.00 0.00 -0.21 0.00 0.00 0.22 -0.56 0.10 0.00 8 1 0.40 -0.07 -0.12 -0.42 0.08 0.13 -0.12 -0.04 0.04 9 6 0.00 0.00 -0.10 0.00 0.00 -0.11 -0.17 0.12 0.00 10 1 -0.40 0.07 0.12 -0.42 0.08 0.13 -0.12 -0.05 0.04 11 1 0.00 0.00 0.21 0.00 0.00 0.22 -0.56 0.10 0.00 12 1 0.40 -0.07 0.12 0.42 -0.08 0.13 -0.12 -0.04 -0.04 13 14 15 A A A Frequencies -- 1179.5556 1345.6787 1346.6930 Red. masses -- 2.0079 1.2836 1.2603 Frc consts -- 1.6460 1.3695 1.3467 IR Inten -- 0.0000 5.9561 0.0000 Raman Activ -- 7.4583 0.0000 23.5514 Depolar (P) -- 0.7343 0.4626 0.4598 Depolar (U) -- 0.8468 0.6326 0.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.13 0.00 -0.08 -0.04 0.00 0.00 0.11 0.00 2 1 0.26 -0.10 0.00 0.63 0.05 0.00 0.67 0.20 0.00 3 6 -0.11 0.13 0.00 -0.08 -0.04 0.00 0.00 -0.11 0.00 4 1 -0.26 0.10 0.00 0.63 0.05 0.00 -0.67 -0.20 0.00 5 6 -0.03 0.13 0.00 0.02 0.06 0.00 -0.01 0.01 0.00 6 1 0.05 -0.16 -0.07 0.11 -0.16 -0.04 0.04 0.02 0.03 7 1 -0.55 0.10 0.00 -0.07 0.05 0.00 0.01 0.01 0.00 8 1 0.05 -0.16 0.07 0.11 -0.16 0.04 0.04 0.02 -0.03 9 6 0.03 -0.13 0.00 0.02 0.06 0.00 0.01 -0.01 0.00 10 1 -0.05 0.16 -0.07 0.11 -0.16 0.04 -0.04 -0.02 0.03 11 1 0.55 -0.10 0.00 -0.07 0.05 0.00 -0.01 -0.01 0.00 12 1 -0.05 0.16 0.07 0.11 -0.16 -0.04 -0.04 -0.02 -0.03 16 17 18 A A A Frequencies -- 1442.0214 1443.8203 1510.6640 Red. masses -- 1.2716 1.2479 1.0448 Frc consts -- 1.5580 1.5327 1.4048 IR Inten -- 2.5015 0.0000 11.2319 Raman Activ -- 0.0000 40.4161 0.0000 Depolar (P) -- 0.6319 0.5412 0.7002 Depolar (U) -- 0.7744 0.7023 0.8237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 2 1 0.08 0.01 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.04 3 6 -0.02 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 4 1 0.08 0.01 0.00 0.03 0.03 0.00 0.00 0.00 -0.04 5 6 0.10 -0.02 0.00 -0.10 0.04 0.00 0.00 0.00 0.04 6 1 -0.33 0.15 -0.18 0.33 -0.19 0.16 0.12 -0.32 -0.04 7 1 -0.39 -0.04 0.00 0.38 0.05 0.00 0.00 0.00 -0.51 8 1 -0.33 0.15 0.18 0.33 -0.19 -0.16 -0.12 0.32 -0.04 9 6 0.10 -0.02 0.00 0.10 -0.04 0.00 0.00 0.00 0.04 10 1 -0.33 0.15 0.18 -0.33 0.19 0.16 -0.12 0.32 -0.04 11 1 -0.39 -0.04 0.00 -0.38 -0.05 0.00 0.00 0.00 -0.51 12 1 -0.33 0.15 -0.18 -0.33 0.19 -0.16 0.12 -0.32 -0.04 19 20 21 A A A Frequencies -- 1510.9144 1520.1654 1527.9075 Red. masses -- 1.0458 1.0613 1.0439 Frc consts -- 1.4066 1.4450 1.4358 IR Inten -- 0.0000 0.0000 13.6431 Raman Activ -- 36.7649 64.1740 0.0000 Depolar (P) -- 0.7500 0.6489 0.7500 Depolar (U) -- 0.8571 0.7871 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.03 0.00 0.00 0.02 0.01 0.00 2 1 0.00 0.00 0.02 -0.05 -0.01 0.00 -0.08 0.00 0.00 3 6 0.00 0.00 0.01 -0.03 0.00 0.00 0.02 0.01 0.00 4 1 0.00 0.00 -0.02 0.05 0.01 0.00 -0.08 0.00 0.00 5 6 0.00 0.00 -0.04 -0.01 -0.04 0.00 0.00 0.03 0.00 6 1 -0.12 0.32 0.04 0.21 0.31 0.27 -0.21 -0.29 -0.25 7 1 0.00 0.00 0.51 -0.28 -0.04 0.00 0.32 0.04 0.00 8 1 0.12 -0.32 0.04 0.21 0.30 -0.27 -0.21 -0.29 0.25 9 6 0.00 0.00 0.04 0.01 0.04 0.00 0.00 0.03 0.00 10 1 -0.12 0.32 -0.04 -0.21 -0.31 0.27 -0.21 -0.29 0.25 11 1 0.00 0.00 -0.51 0.28 0.04 0.00 0.32 0.04 0.00 12 1 0.12 -0.32 -0.04 -0.21 -0.30 -0.27 -0.21 -0.29 -0.25 22 23 24 A A A Frequencies -- 1764.1741 3028.8648 3029.5761 Red. masses -- 5.5894 1.0376 1.0374 Frc consts -- 10.2494 5.6085 5.6098 IR Inten -- 0.0000 74.8514 0.0001 Raman Activ -- 22.8470 0.0004 349.8865 Depolar (P) -- 0.1723 0.3457 0.0522 Depolar (U) -- 0.2939 0.5138 0.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.42 0.14 0.00 0.00 0.01 0.00 0.00 0.03 0.00 3 6 -0.41 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.42 -0.14 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 5 6 -0.06 -0.01 0.00 0.04 0.00 0.00 0.04 0.00 0.00 6 1 -0.16 -0.01 -0.07 -0.21 -0.15 0.37 -0.21 -0.15 0.37 7 1 0.18 0.01 0.00 -0.01 0.30 0.00 -0.01 0.29 0.00 8 1 -0.16 -0.01 0.07 -0.21 -0.15 -0.37 -0.21 -0.15 -0.37 9 6 0.06 0.01 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 10 1 0.16 0.01 -0.07 -0.21 -0.15 -0.37 0.21 0.15 0.37 11 1 -0.18 -0.01 0.00 -0.01 0.30 0.00 0.01 -0.29 0.00 12 1 0.16 0.01 0.07 -0.21 -0.15 0.37 0.21 0.15 -0.37 25 26 27 A A A Frequencies -- 3073.9984 3074.2413 3110.8509 Red. masses -- 1.1001 1.1002 1.0977 Frc consts -- 6.1245 6.1261 6.2588 IR Inten -- 59.7643 0.0009 18.5316 Raman Activ -- 0.0034 221.6521 0.0001 Depolar (P) -- 0.6783 0.7500 0.7423 Depolar (U) -- 0.8083 0.8571 0.8521 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 -0.02 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.27 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.27 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.01 0.06 0.00 6 1 0.25 0.17 -0.40 -0.25 -0.17 0.39 -0.09 -0.05 0.16 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.59 0.00 8 1 -0.25 -0.18 -0.40 0.25 0.17 0.39 -0.09 -0.05 -0.16 9 6 0.00 0.00 0.06 0.00 0.00 0.07 0.01 0.06 0.00 10 1 -0.25 -0.17 -0.39 -0.25 -0.17 -0.40 -0.09 -0.05 -0.16 11 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.59 0.00 12 1 0.25 0.17 -0.39 0.25 0.18 -0.40 -0.09 -0.05 0.16 28 29 30 A A A Frequencies -- 3112.8588 3131.6935 3139.3471 Red. masses -- 1.0978 1.0934 1.0879 Frc consts -- 6.2677 6.3181 6.3173 IR Inten -- 0.0000 0.0000 85.8978 Raman Activ -- 176.9482 97.5215 0.0000 Depolar (P) -- 0.6770 0.1101 0.7039 Depolar (U) -- 0.8074 0.1983 0.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.06 0.00 0.01 -0.05 0.00 2 1 0.03 -0.24 0.00 -0.09 0.66 0.00 -0.09 0.65 0.00 3 6 0.00 -0.02 0.00 0.00 0.06 0.00 0.01 -0.05 0.00 4 1 -0.03 0.24 0.00 0.09 -0.66 0.00 -0.09 0.65 0.00 5 6 -0.01 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 6 1 0.09 0.05 -0.15 0.05 0.02 -0.07 0.04 0.02 -0.07 7 1 -0.03 0.61 0.00 -0.01 0.20 0.00 -0.02 0.24 0.00 8 1 0.09 0.05 0.15 0.05 0.02 0.07 0.04 0.02 0.07 9 6 0.01 0.06 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 10 1 -0.09 -0.05 -0.15 -0.05 -0.02 -0.07 0.04 0.02 0.07 11 1 0.03 -0.61 0.00 0.01 -0.20 0.00 -0.02 0.24 0.00 12 1 -0.09 -0.05 0.15 -0.05 -0.02 0.07 0.04 0.02 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 51.90582 487.55036 517.13903 X 0.99998 -0.00557 0.00000 Y 0.00557 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.66867 0.17765 0.16749 Rotational constants (GHZ): 34.76954 3.70165 3.48986 Zero-point vibrational energy 284956.5 (Joules/Mol) 68.10623 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.38 338.89 354.92 408.25 721.24 (Kelvin) 1088.74 1272.30 1437.71 1456.73 1548.58 1558.38 1562.75 1697.12 1936.13 1937.59 2074.74 2077.33 2173.51 2173.87 2187.18 2198.32 2538.25 4357.86 4358.88 4422.79 4423.14 4475.82 4478.70 4505.80 4516.81 Zero-point correction= 0.108534 (Hartree/Particle) Thermal correction to Energy= 0.113989 Thermal correction to Enthalpy= 0.114933 Thermal correction to Gibbs Free Energy= 0.081158 Sum of electronic and zero-point Energies= -157.118381 Sum of electronic and thermal Energies= -157.112927 Sum of electronic and thermal Enthalpies= -157.111983 Sum of electronic and thermal Free Energies= -157.145758 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.529 18.174 71.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 24.085 Vibrational 69.751 12.213 9.006 Vibration 1 0.630 1.864 2.304 Vibration 2 0.655 1.786 1.836 Vibration 3 0.661 1.768 1.754 Vibration 4 0.682 1.704 1.511 Vibration 5 0.857 1.247 0.655 Q Log10(Q) Ln(Q) Total Bot 0.467658D-37 -37.330071 -85.955666 Total V=0 0.390920D+13 12.592088 28.994353 Vib (Bot) 0.692143D-49 -49.159804 -113.194632 Vib (Bot) 1 0.110046D+01 0.041573 0.095725 Vib (Bot) 2 0.834156D+00 -0.078753 -0.181334 Vib (Bot) 3 0.792435D+00 -0.101036 -0.232645 Vib (Bot) 4 0.676231D+00 -0.169905 -0.391220 Vib (Bot) 5 0.327488D+00 -0.484804 -1.116304 Vib (V=0) 0.578569D+01 0.762355 1.755387 Vib (V=0) 1 0.170872D+01 0.232671 0.535745 Vib (V=0) 2 0.147253D+01 0.168064 0.386983 Vib (V=0) 3 0.143699D+01 0.157454 0.362552 Vib (V=0) 4 0.134100D+01 0.127430 0.293419 Vib (V=0) 5 0.109770D+01 0.040485 0.093219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.409513D+05 4.612268 10.620139 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001175 -0.000000869 0.000005925 2 1 0.000019552 0.000003113 -0.000012138 3 6 0.000002378 -0.000001817 -0.000005494 4 1 -0.000020127 0.000002542 0.000012102 5 6 0.000043522 0.000000718 0.000013231 6 1 -0.000006140 0.000001832 0.000002619 7 1 -0.000014186 0.000001091 -0.000002674 8 1 -0.000005937 -0.000005179 -0.000000286 9 6 -0.000044477 0.000000423 -0.000013726 10 1 0.000006173 0.000002213 -0.000002196 11 1 0.000014271 0.000000773 0.000002668 12 1 0.000006145 -0.000004841 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044477 RMS 0.000012964 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000001( 1) -0.000001( 13) 0.000006( 25) 2 H 0.000020( 2) 0.000003( 14) -0.000012( 26) 3 C 0.000002( 3) -0.000002( 15) -0.000005( 27) 4 H -0.000020( 4) 0.000003( 16) 0.000012( 28) 5 C 0.000044( 5) 0.000001( 17) 0.000013( 29) 6 H -0.000006( 6) 0.000002( 18) 0.000003( 30) 7 H -0.000014( 7) 0.000001( 19) -0.000003( 31) 8 H -0.000006( 8) -0.000005( 20) 0.000000( 32) 9 C -0.000044( 9) 0.000000( 21) -0.000014( 33) 10 H 0.000006( 10) 0.000002( 22) -0.000002( 34) 11 H 0.000014( 11) 0.000001( 23) 0.000003( 35) 12 H 0.000006( 12) -0.000005( 24) 0.000000( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000044477 RMS 0.000012964 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 --- 0.00132 0.00289 0.00560 0.00737 0.02245 Eigenvalues --- 0.03883 0.04740 0.04912 0.05203 0.07533 Eigenvalues --- 0.09149 0.10216 0.10602 0.11487 0.11522 Eigenvalues --- 0.15083 0.16445 0.18006 0.21465 0.24426 Eigenvalues --- 0.33003 0.55541 0.58939 0.70389 0.73871 Eigenvalues --- 0.75229 0.76373 0.85030 0.92783 1.45442 Angle between quadratic step and forces= 80.69 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000019 0.000000 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.08656 0.00000 0.00000 0.00005 0.00005 -1.08651 Y1 -0.00005 0.00000 0.00000 0.00016 0.00018 0.00013 Z1 0.64157 0.00001 0.00000 0.00005 0.00005 0.64162 X2 -1.01766 0.00002 0.00000 0.00034 0.00034 -1.01732 Y2 0.00006 0.00000 0.00000 0.00029 0.00031 0.00038 Z2 2.70429 -0.00001 0.00000 0.00000 0.00000 2.70429 X3 1.08656 0.00000 0.00000 -0.00005 -0.00005 1.08651 Y3 -0.00016 0.00000 0.00000 0.00008 0.00010 -0.00006 Z3 -0.64158 -0.00001 0.00000 -0.00004 -0.00004 -0.64162 X4 1.01768 -0.00002 0.00000 -0.00035 -0.00036 1.01732 Y4 -0.00037 0.00000 0.00000 0.00004 0.00006 -0.00031 Z4 -2.70430 0.00001 0.00000 0.00001 0.00001 -2.70429 X5 -3.67704 0.00004 0.00000 0.00015 0.00015 -3.67689 Y5 0.00005 0.00000 0.00000 -0.00004 -0.00001 0.00004 Z5 -0.52019 0.00001 0.00000 0.00001 0.00001 -0.52017 X6 -4.76956 -0.00001 0.00000 -0.00052 -0.00051 -4.77007 Y6 1.66456 0.00000 0.00000 -0.00074 -0.00072 1.66384 Z6 0.06847 0.00000 0.00000 0.00082 0.00082 0.06929 X7 -3.58162 -0.00001 0.00000 0.00004 0.00004 -3.58159 Y7 -0.00132 0.00000 0.00000 0.00109 0.00112 -0.00021 Z7 -2.58819 0.00000 0.00000 -0.00002 -0.00001 -2.58821 X8 -4.77071 -0.00001 0.00000 0.00058 0.00058 -4.77013 Y8 -1.66289 -0.00001 0.00000 -0.00072 -0.00070 -1.66359 Z8 0.07069 0.00000 0.00000 -0.00101 -0.00101 0.06968 X9 3.67704 -0.00004 0.00000 -0.00015 -0.00015 3.67689 Y9 0.00007 0.00000 0.00000 -0.00005 -0.00004 0.00003 Z9 0.52019 -0.00001 0.00000 -0.00001 -0.00001 0.52018 X10 4.76971 0.00001 0.00000 0.00043 0.00043 4.77013 Y10 1.66430 0.00000 0.00000 -0.00065 -0.00064 1.66366 Z10 -0.06897 0.00000 0.00000 -0.00071 -0.00071 -0.06968 X11 3.58161 0.00001 0.00000 -0.00003 -0.00003 3.58159 Y11 -0.00067 0.00000 0.00000 0.00094 0.00096 0.00028 Z11 2.58820 0.00000 0.00000 0.00001 0.00001 2.58821 X12 4.77056 0.00001 0.00000 -0.00049 -0.00049 4.77007 Y12 -1.66315 0.00000 0.00000 -0.00063 -0.00062 -1.66377 Z12 -0.07018 0.00000 0.00000 0.00089 0.00089 -0.06928 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-1.840582D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8|PCUSER|26-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||2-Butene (trans-CH3CH=CHCH3)||0,1|C ,-0.5749835968,-0.0000258612,0.3395063009|H,-0.5385245085,0.0000342284 ,1.4310492303|C,0.574983716,-0.0000837666,-0.3395096336|H,0.5385324955 ,-0.0001947248,-1.4310526822|C,-1.9458063841,0.0000273494,-0.275270727 7|H,-2.5239412785,0.8808480494,0.0362308349|H,-1.8953131437,-0.0007009 805,-1.369611976|H,-2.5245528221,-0.8799629815,0.037408157|C,1.9458059 073,0.0000365684,0.2752730872|H,2.5240192413,0.880709409,-0.0364968453 |H,1.8953080177,-0.0003564015,1.3696142461|H,2.524474144,-0.8801023372 ,-0.0371351254||Version=x86-Win32-G03RevB.04|State=1-A|HF=-157.2269156 |RMSD=1.933e-009|RMSF=1.296e-005|Dipole=-0.0000007,0.0000731,-0.000000 5|DipoleDeriv=0.134683,-0.0000372,-0.0007193,-0.0001706,-0.1939913,0.0 000709,0.0666612,-0.0000031,0.1349949,-0.0071464,-0.0000057,-0.0447814 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