Entering Gaussian System, Link 0=g03 Input=..\a0002.gjf Output=..\a0002.log Initial command: l1.exe .\gxx.inp ..\a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=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//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- Ethane (CH3CH3) --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.76518 -0.00002 0.00001 C 0.76518 0.00002 -0.00001 H -1.16469 1.02082 0.00021 H -1.16474 -0.51064 0.88395 H -1.16466 -0.51022 -0.88421 H 1.16466 0.51012 0.88427 H 1.16474 0.51074 -0.88389 H 1.16469 -1.02082 -0.00031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 estimate D2E/DX2 ! ! R2 R(1,3) 1.0962 estimate D2E/DX2 ! ! R3 R(1,4) 1.0962 estimate D2E/DX2 ! ! R4 R(1,5) 1.0962 estimate D2E/DX2 ! ! R5 R(2,6) 1.0962 estimate D2E/DX2 ! ! R6 R(2,7) 1.0962 estimate D2E/DX2 ! ! R7 R(2,8) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.3716 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.3768 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.3717 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5045 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.5024 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.5049 estimate D2E/DX2 ! ! A7 A(1,2,6) 111.3717 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.3768 estimate D2E/DX2 ! ! A9 A(1,2,8) 111.3716 estimate D2E/DX2 ! ! A10 A(6,2,7) 107.5049 estimate D2E/DX2 ! ! A11 A(6,2,8) 107.5023 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.5046 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 60.0105 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -59.992 estimate D2E/DX2 ! ! D3 D(3,1,2,8) -179.9939 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -59.9914 estimate D2E/DX2 ! ! D5 D(4,1,2,7) -179.9938 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 60.0042 estimate D2E/DX2 ! ! D7 D(5,1,2,6) -179.9938 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 60.0037 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -59.9982 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765183 -0.000020 0.000005 2 6 0 0.765183 0.000020 -0.000005 3 1 0 -1.164693 1.020821 0.000206 4 1 0 -1.164742 -0.510641 0.883947 5 1 0 -1.164661 -0.510218 -0.884211 6 1 0 1.164661 0.510123 0.884266 7 1 0 1.164742 0.510736 -0.883893 8 1 0 1.164693 -1.020821 -0.000314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530366 0.000000 3 H 1.096232 2.183222 0.000000 4 H 1.096236 2.183291 1.768155 0.000000 5 H 1.096231 2.183223 1.768127 1.768158 0.000000 6 H 2.183223 1.096231 2.543279 2.543242 3.097474 7 H 2.183291 1.096237 2.543243 3.097574 2.543318 8 H 2.183222 1.096232 3.097473 2.543319 2.543203 6 7 8 6 H 0.000000 7 H 1.768158 0.000000 8 H 1.768126 1.768156 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 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 -0.765183 0.000002 0.000000 2 6 0 0.765183 -0.000002 0.000000 3 1 0 -1.164669 -0.478788 -0.901607 4 1 0 -1.164759 1.020181 0.036192 5 1 0 -1.164669 -0.541480 0.865408 6 1 0 1.164669 0.541573 -0.865350 7 1 0 1.164758 -1.020177 -0.036302 8 1 0 1.164668 0.478692 0.901658 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1983384 19.8923560 19.8922411 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.445986597786 0.000004312078 0.000000000000 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 -1.445986597786 0.000004312078 0.000000000000 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 -1.445986597786 0.000004312078 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.445986597786 0.000004312078 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.445986597787 -0.000004526421 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.445986597787 -0.000004526421 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.445986597787 -0.000004526421 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.445986597787 -0.000004526421 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.200904579606 -0.904778480093 -1.703789831719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.200904579606 -0.904778480093 -1.703789831719 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.201074770289 1.927862199325 0.068392385246 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 -2.201074770289 1.927862199325 0.068392385246 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.200905927727 -1.023248792192 1.635384647349 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.200905927727 -1.023248792192 1.635384647349 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.200906373420 1.023424514771 -1.635274055049 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.200906373420 1.023424514771 -1.635274055049 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 2.201074548916 -1.927855382372 -0.068599948802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 2.201074548916 -1.927855382372 -0.068599948802 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 19 S 3 bf 41 - 41 2.200904355278 0.904597226623 1.703886135095 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 20 S 1 bf 42 - 42 2.200904355278 0.904597226623 1.703886135095 0.1612777588D+00 0.1000000000D+01 There are 42 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 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) 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) 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= 964125. 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) = -79.8304176900 A.U. after 9 cycles Convg = 0.5836D-08 -V/T = 2.0108 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17239 -10.17218 -0.74741 -0.61199 -0.43004 Alpha occ. eigenvalues -- -0.43003 -0.36298 -0.34003 -0.34002 Alpha virt. eigenvalues -- 0.10480 0.15598 0.16362 0.16362 0.19025 Alpha virt. eigenvalues -- 0.19026 0.24265 0.51312 0.54370 0.54371 Alpha virt. eigenvalues -- 0.63691 0.63695 0.66860 0.88291 0.88291 Alpha virt. eigenvalues -- 0.90664 0.91953 0.91954 0.97920 1.06590 Alpha virt. eigenvalues -- 1.43935 1.52631 1.52635 1.93241 1.98053 Alpha virt. eigenvalues -- 1.98060 2.27040 2.27045 2.33345 2.33350 Alpha virt. eigenvalues -- 2.58722 4.14491 4.36589 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17239 -10.17218 -0.74741 -0.61199 -0.43004 1 1 C 1S 0.70201 0.70219 -0.14858 -0.12948 0.00000 2 2S 0.03504 0.03539 0.28297 0.25601 0.00000 3 2PX -0.00012 0.00013 0.05468 -0.13164 -0.00001 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.31660 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04154 6 3S -0.00882 -0.01484 0.24104 0.25899 0.00001 7 3PX 0.00091 -0.00202 0.00719 -0.04763 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14296 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01876 10 4XX -0.00682 -0.00620 0.00477 -0.01512 0.00000 11 4YY -0.00651 -0.00635 -0.00157 0.00571 0.01071 12 4ZZ -0.00651 -0.00635 -0.00157 0.00571 -0.01071 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00319 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00299 16 2 C 1S 0.70202 -0.70218 -0.14858 0.12948 0.00000 17 2S 0.03505 -0.03539 0.28297 -0.25601 0.00000 18 2PX 0.00012 0.00013 -0.05468 -0.13164 -0.00001 19 2PY 0.00000 0.00000 0.00001 -0.00001 0.31660 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04155 21 3S -0.00882 0.01484 0.24104 -0.25899 -0.00001 22 3PX -0.00091 -0.00202 -0.00719 -0.04763 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.14296 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01876 25 4XX -0.00682 0.00620 0.00477 0.01512 0.00000 26 4YY -0.00651 0.00635 -0.00157 -0.00571 -0.01071 27 4ZZ -0.00651 0.00635 -0.00157 -0.00571 0.01071 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00319 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00042 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00299 31 3 H 1S -0.00016 0.00007 0.08549 0.11774 -0.06214 32 2S 0.00195 0.00189 0.01853 0.04419 -0.04774 33 4 H 1S -0.00016 0.00007 0.08549 0.11774 0.17506 34 2S 0.00195 0.00189 0.01852 0.04419 0.13450 35 5 H 1S -0.00016 0.00007 0.08549 0.11774 -0.11293 36 2S 0.00195 0.00189 0.01853 0.04419 -0.08675 37 6 H 1S -0.00016 -0.00007 0.08549 -0.11774 0.11294 38 2S 0.00195 -0.00189 0.01853 -0.04419 0.08677 39 7 H 1S -0.00016 -0.00007 0.08549 -0.11774 -0.17506 40 2S 0.00195 -0.00189 0.01852 -0.04419 -0.13449 41 8 H 1S -0.00016 -0.00007 0.08549 -0.11774 0.06213 42 2S 0.00195 -0.00189 0.01853 -0.04419 0.04773 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.43003 -0.36298 -0.34003 -0.34002 0.10480 1 1 C 1S 0.00000 -0.01833 -0.00001 0.00000 -0.09859 2 2S 0.00000 0.04379 0.00002 0.00000 0.12386 3 2PX 0.00000 0.41190 0.00014 0.00001 -0.12684 4 2PY 0.04154 -0.00010 0.31451 -0.00263 -0.00001 5 2PZ 0.31660 0.00000 0.00263 0.31451 0.00000 6 3S 0.00000 0.04913 0.00003 0.00000 1.59116 7 3PX 0.00000 0.19287 0.00007 0.00000 -0.49457 8 3PY 0.01876 -0.00004 0.15226 -0.00127 -0.00007 9 3PZ 0.14297 0.00000 0.00127 0.15226 0.00000 10 4XX 0.00000 0.01182 0.00001 0.00000 0.00178 11 4YY 0.00259 -0.01063 0.01448 0.00143 -0.01198 12 4ZZ -0.00259 -0.01062 -0.01449 -0.00143 -0.01198 13 4XY -0.00042 0.00001 -0.02165 0.00018 0.00000 14 4XZ -0.00318 0.00000 -0.00018 -0.02164 0.00000 15 4YZ -0.01237 0.00000 0.00165 -0.01673 0.00000 16 2 C 1S 0.00000 -0.01833 -0.00001 0.00000 -0.09859 17 2S 0.00000 0.04379 0.00002 0.00000 0.12386 18 2PX 0.00000 -0.41190 -0.00014 -0.00001 0.12684 19 2PY 0.04155 0.00010 -0.31451 0.00262 0.00001 20 2PZ 0.31660 0.00000 -0.00262 -0.31451 0.00000 21 3S 0.00000 0.04913 0.00003 0.00000 1.59116 22 3PX 0.00000 -0.19287 -0.00007 0.00000 0.49457 23 3PY 0.01876 0.00004 -0.15226 0.00127 0.00007 24 3PZ 0.14297 0.00000 -0.00127 -0.15226 0.00000 25 4XX 0.00000 0.01182 0.00001 0.00000 0.00178 26 4YY -0.00259 -0.01063 0.01448 0.00143 -0.01198 27 4ZZ 0.00259 -0.01062 -0.01449 -0.00143 -0.01198 28 4XY 0.00042 0.00001 -0.02165 0.00018 0.00000 29 4XZ 0.00318 0.00000 -0.00018 -0.02164 0.00000 30 4YZ 0.01237 0.00000 0.00165 -0.01673 0.00000 31 3 H 1S -0.16627 -0.08175 -0.10275 -0.18960 -0.01326 32 2S -0.12774 -0.07947 -0.10092 -0.18624 -0.78302 33 4 H 1S 0.02932 -0.08186 0.21553 0.00584 -0.01326 34 2S 0.02252 -0.07958 0.21171 0.00574 -0.78297 35 5 H 1S 0.13695 -0.08175 -0.11287 0.18376 -0.01326 36 2S 0.10521 -0.07947 -0.11087 0.18050 -0.78303 37 6 H 1S -0.13694 -0.08175 -0.11289 0.18374 -0.01326 38 2S -0.10520 -0.07947 -0.11089 0.18049 -0.78303 39 7 H 1S -0.02934 -0.08186 0.21553 0.00587 -0.01326 40 2S -0.02254 -0.07958 0.21171 0.00576 -0.78297 41 8 H 1S 0.16628 -0.08175 -0.10272 -0.18962 -0.01326 42 2S 0.12774 -0.07947 -0.10090 -0.18625 -0.78302 11 12 13 14 15 (A)--V (A)--V 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0.00011 0.00037 0.00044 33 4 H 1S 0.00527 -0.00085 0.00206 0.00000 0.00001 34 2S 0.00471 -0.00247 0.00048 0.00000 0.00000 35 5 H 1S -0.00032 0.00236 0.00058 0.00149 0.00240 36 2S -0.00071 0.00244 0.00013 0.00034 0.00052 37 6 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 38 2S -0.00002 0.00018 0.00010 0.00025 0.00003 39 7 H 1S 0.00001 0.00000 0.00007 0.00000 0.00000 40 2S 0.00032 -0.00013 0.00035 0.00000 0.00000 41 8 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 42 2S -0.00004 0.00021 0.00008 0.00027 0.00003 16 17 18 19 20 16 2 C 1S 2.05013 17 2S -0.01163 0.30003 18 2PX 0.00000 0.00000 0.37996 19 2PY 0.00000 0.00000 0.00000 0.40177 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40177 21 3S -0.03201 0.22066 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09812 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10704 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10704 25 4XX -0.00128 -0.00350 0.00000 0.00000 0.00000 26 4YY -0.00148 0.00014 0.00000 0.00000 0.00000 27 4ZZ -0.00148 0.00014 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00012 -0.00033 -0.00003 -0.00011 32 2S 0.00011 -0.00190 -0.00482 -0.00050 -0.00177 33 4 H 1S 0.00000 -0.00012 -0.00033 -0.00014 0.00000 34 2S 0.00011 -0.00190 -0.00482 -0.00227 0.00000 35 5 H 1S 0.00000 -0.00012 -0.00033 -0.00004 -0.00010 36 2S 0.00011 -0.00190 -0.00482 -0.00064 -0.00163 37 6 H 1S -0.00169 0.02738 0.01185 0.02385 0.06088 38 2S -0.00079 0.01250 0.00727 0.01534 0.03916 39 7 H 1S -0.00169 0.02738 0.01186 0.08462 0.00011 40 2S -0.00079 0.01250 0.00727 0.05443 0.00007 41 8 H 1S -0.00169 0.02738 0.01185 0.01863 0.06610 42 2S -0.00079 0.01250 0.00727 0.01198 0.04252 21 22 23 24 25 21 3S 0.25578 22 3PX 0.00000 0.07905 23 3PY 0.00000 0.00000 0.08795 24 3PZ 0.00000 0.00000 0.00000 0.08795 25 4XX -0.00256 0.00000 0.00000 0.00000 0.00095 26 4YY 0.00092 0.00000 0.00000 0.00000 -0.00009 27 4ZZ 0.00092 0.00000 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00185 -0.00305 -0.00027 -0.00096 0.00003 32 2S -0.00534 -0.00942 -0.00105 -0.00374 -0.00004 33 4 H 1S -0.00185 -0.00305 -0.00122 0.00000 0.00003 34 2S -0.00534 -0.00942 -0.00478 -0.00001 -0.00004 35 5 H 1S -0.00185 -0.00305 -0.00034 -0.00088 0.00003 36 2S -0.00534 -0.00942 -0.00135 -0.00344 -0.00004 37 6 H 1S 0.03527 0.00779 0.01576 0.04023 -0.00075 38 2S 0.01678 0.00736 0.01588 0.04055 -0.00111 39 7 H 1S 0.03527 0.00779 0.05592 0.00007 -0.00075 40 2S 0.01679 0.00736 0.05636 0.00007 -0.00111 41 8 H 1S 0.03527 0.00779 0.01231 0.04368 -0.00075 42 2S 0.01678 0.00736 0.01241 0.04402 -0.00111 26 27 28 29 30 26 4YY 0.00113 27 4ZZ -0.00007 0.00113 28 4XY 0.00000 0.00000 0.00096 29 4XZ 0.00000 0.00000 0.00000 0.00096 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 31 3 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 32 2S -0.00004 0.00021 0.00008 0.00027 0.00003 33 4 H 1S 0.00001 0.00000 0.00007 0.00000 0.00000 34 2S 0.00032 -0.00013 0.00035 0.00000 0.00000 35 5 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 36 2S -0.00002 0.00018 0.00010 0.00025 0.00003 37 6 H 1S -0.00032 0.00236 0.00058 0.00148 0.00240 38 2S -0.00071 0.00244 0.00013 0.00034 0.00052 39 7 H 1S 0.00527 -0.00085 0.00206 0.00000 0.00001 40 2S 0.00471 -0.00247 0.00048 0.00000 0.00000 41 8 H 1S -0.00052 0.00292 0.00045 0.00161 0.00204 42 2S -0.00111 0.00292 0.00011 0.00037 0.00044 31 32 33 34 35 31 3 H 1S 0.21174 32 2S 0.10950 0.14417 33 4 H 1S -0.00043 -0.00659 0.21174 34 2S -0.00659 -0.01878 0.10950 0.14417 35 5 H 1S -0.00043 -0.00659 -0.00043 -0.00659 0.21174 36 2S -0.00659 -0.01878 -0.00659 -0.01878 0.10950 37 6 H 1S -0.00001 -0.00050 -0.00001 -0.00050 0.00000 38 2S -0.00050 -0.00261 -0.00050 -0.00262 0.00036 39 7 H 1S -0.00001 -0.00050 0.00000 0.00036 -0.00001 40 2S -0.00050 -0.00262 0.00036 0.00391 -0.00050 41 8 H 1S 0.00000 0.00036 -0.00001 -0.00050 -0.00001 42 2S 0.00036 0.00391 -0.00050 -0.00261 -0.00050 36 37 38 39 40 36 2S 0.14417 37 6 H 1S 0.00036 0.21174 38 2S 0.00391 0.10950 0.14417 39 7 H 1S -0.00050 -0.00043 -0.00659 0.21174 40 2S -0.00261 -0.00659 -0.01878 0.10950 0.14417 41 8 H 1S -0.00050 -0.00043 -0.00659 -0.00043 -0.00659 42 2S -0.00262 -0.00659 -0.01878 -0.00659 -0.01878 41 42 41 8 H 1S 0.21174 42 2S 0.10950 0.14417 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.67647 3 2PX 0.68888 4 2PY 0.71498 5 2PZ 0.71498 6 3S 0.63349 7 3PX 0.27997 8 3PY 0.35233 9 3PZ 0.35234 10 4XX -0.00319 11 4YY 0.00492 12 4ZZ 0.00492 13 4XY 0.00726 14 4XZ 0.00726 15 4YZ 0.00638 16 2 C 1S 1.99182 17 2S 0.67647 18 2PX 0.68888 19 2PY 0.71498 20 2PZ 0.71498 21 3S 0.63349 22 3PX 0.27997 23 3PY 0.35233 24 3PZ 0.35234 25 4XX -0.00319 26 4YY 0.00492 27 4ZZ 0.00492 28 4XY 0.00726 29 4XZ 0.00726 30 4YZ 0.00638 31 3 H 1S 0.52701 32 2S 0.32872 33 4 H 1S 0.52701 34 2S 0.32872 35 5 H 1S 0.52701 36 2S 0.32872 37 6 H 1S 0.52701 38 2S 0.32872 39 7 H 1S 0.52701 40 2S 0.32872 41 8 H 1S 0.52701 42 2S 0.32872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011979 0.376186 0.382752 0.382753 0.382752 -0.034540 2 C 0.376186 5.011979 -0.034541 -0.034534 -0.034540 0.382752 3 H 0.382752 -0.034541 0.574914 -0.032390 -0.032390 -0.003625 4 H 0.382753 -0.034534 -0.032390 0.574904 -0.032389 -0.003626 5 H 0.382752 -0.034540 -0.032390 -0.032389 0.574911 0.004639 6 H -0.034540 0.382752 -0.003625 -0.003626 0.004639 0.574911 7 H -0.034534 0.382753 -0.003626 0.004637 -0.003624 -0.032389 8 H -0.034541 0.382752 0.004639 -0.003624 -0.003627 -0.032390 7 8 1 C -0.034534 -0.034541 2 C 0.382753 0.382752 3 H -0.003626 0.004639 4 H 0.004637 -0.003624 5 H -0.003624 -0.003627 6 H -0.032389 -0.032390 7 H 0.574904 -0.032390 8 H -0.032390 0.574914 Mulliken atomic charges: 1 1 C -0.432806 2 C -0.432806 3 H 0.144268 4 H 0.144269 5 H 0.144269 6 H 0.144269 7 H 0.144269 8 H 0.144268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 109.6872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2271 YY= -14.7156 ZZ= -14.7158 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3409 YY= 0.1706 ZZ= 0.1704 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7237 YYYY= -28.6633 ZZZZ= -28.6630 XXXY= -0.0006 XXXZ= -0.0001 YYYX= -1.1914 YYYZ= 0.0000 ZZZX= 0.1274 ZZZY= 0.0000 XXYY= -19.1598 XXZZ= -19.1605 YYZZ= -9.5543 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1913 N-N= 4.210864045307D+01 E-N=-2.680228386462D+02 KE= 7.897461178420D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17239 15.88009 2 (A)--O -10.17218 15.88533 3 (A)--O -0.74741 1.31673 4 (A)--O -0.61199 1.28596 5 (A)--O -0.43004 0.90783 6 (A)--O -0.43003 0.90783 7 (A)--O -0.36298 1.21915 8 (A)--O -0.34003 1.04219 9 (A)--O -0.34002 1.04220 10 (A)--V 0.10480 0.88856 11 (A)--V 0.15598 1.16351 12 (A)--V 0.16362 0.90208 13 (A)--V 0.16362 0.90208 14 (A)--V 0.19025 0.85032 15 (A)--V 0.19026 0.85035 16 (A)--V 0.24265 1.30432 17 (A)--V 0.51312 1.58461 18 (A)--V 0.54370 1.55973 19 (A)--V 0.54371 1.55973 20 (A)--V 0.63691 1.88706 21 (A)--V 0.63695 1.88715 22 (A)--V 0.66860 2.72319 23 (A)--V 0.88291 2.56578 24 (A)--V 0.88291 2.56578 25 (A)--V 0.90664 2.70688 26 (A)--V 0.91953 2.51737 27 (A)--V 0.91954 2.51735 28 (A)--V 0.97920 2.81166 29 (A)--V 1.06590 1.90674 30 (A)--V 1.43935 2.30776 31 (A)--V 1.52631 2.67889 32 (A)--V 1.52635 2.67894 33 (A)--V 1.93241 3.33990 34 (A)--V 1.98053 3.16414 35 (A)--V 1.98060 3.16424 36 (A)--V 2.27040 3.62861 37 (A)--V 2.27045 3.62867 38 (A)--V 2.33345 3.65634 39 (A)--V 2.33350 3.65641 40 (A)--V 2.58722 4.22792 41 (A)--V 4.14491 10.16484 42 (A)--V 4.36589 10.21834 Total kinetic energy from orbitals= 7.897461178419D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201792 0.000005005 0.000001271 2 6 0.000201791 -0.000005031 -0.000001249 3 1 0.000059975 -0.000012811 -0.000002065 4 1 0.000065565 0.000004723 -0.000017363 5 1 0.000061827 0.000006036 0.000010894 6 1 -0.000061838 -0.000005238 -0.000011220 7 1 -0.000065552 -0.000005513 0.000017038 8 1 -0.000059976 0.000012829 0.000002694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201792 RMS 0.000066528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056750 RMS 0.000038680 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00364 0.05453 0.05453 0.05454 0.05454 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29390 0.34102 0.34102 0.34102 Eigenvalues --- 0.34102 0.34102 0.341021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35732439D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030232 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89197 0.00001 0.00000 0.00005 0.00005 2.89202 R2 2.07158 -0.00003 0.00000 -0.00010 -0.00010 2.07148 R3 2.07159 -0.00004 0.00000 -0.00012 -0.00012 2.07147 R4 2.07158 -0.00003 0.00000 -0.00010 -0.00010 2.07148 R5 2.07158 -0.00003 0.00000 -0.00010 -0.00010 2.07148 R6 2.07159 -0.00004 0.00000 -0.00012 -0.00012 2.07147 R7 2.07158 -0.00003 0.00000 -0.00010 -0.00010 2.07148 A1 1.94380 -0.00005 0.00000 -0.00029 -0.00029 1.94351 A2 1.94389 -0.00006 0.00000 -0.00035 -0.00035 1.94354 A3 1.94380 -0.00005 0.00000 -0.00032 -0.00032 1.94349 A4 1.87631 0.00006 0.00000 0.00037 0.00037 1.87667 A5 1.87627 0.00005 0.00000 0.00034 0.00034 1.87661 A6 1.87631 0.00005 0.00000 0.00032 0.00032 1.87664 A7 1.94380 -0.00005 0.00000 -0.00032 -0.00032 1.94349 A8 1.94389 -0.00006 0.00000 -0.00035 -0.00035 1.94354 A9 1.94380 -0.00005 0.00000 -0.00029 -0.00029 1.94351 A10 1.87631 0.00005 0.00000 0.00032 0.00032 1.87664 A11 1.87627 0.00005 0.00000 0.00034 0.00034 1.87661 A12 1.87631 0.00006 0.00000 0.00036 0.00036 1.87667 D1 1.04738 0.00000 0.00000 -0.00009 -0.00009 1.04730 D2 -1.04706 0.00000 0.00000 -0.00004 -0.00004 -1.04710 D3 -3.14149 0.00000 0.00000 -0.00007 -0.00007 -3.14155 D4 -1.04705 0.00000 0.00000 -0.00011 -0.00011 -1.04716 D5 -3.14148 0.00000 0.00000 -0.00007 -0.00007 -3.14155 D6 1.04727 0.00000 0.00000 -0.00009 -0.00009 1.04718 D7 -3.14148 0.00000 0.00000 -0.00007 -0.00007 -3.14155 D8 1.04726 0.00000 0.00000 -0.00003 -0.00003 1.04724 D9 -1.04717 0.00000 0.00000 -0.00005 -0.00005 -1.04722 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.178660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3768 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.3717 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5045 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 107.5024 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.5048 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 111.3717 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3768 -DE/DX = -0.0001 ! ! A9 A(1,2,8) 111.3716 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.5048 -DE/DX = 0.0001 ! ! A11 A(6,2,8) 107.5023 -DE/DX = 0.0001 ! ! A12 A(7,2,8) 107.5046 -DE/DX = 0.0001 ! ! D1 D(3,1,2,6) 60.0105 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -59.9919 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) -179.9939 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -59.9915 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) -179.9938 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 60.0041 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) -179.9938 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 60.0038 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -59.9982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C2H6|PCUSER|09-Dec-2010|0||# B3LYP/6 -31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Ethane (CH3CH3)||0,1|C,-0.76518 31507,-0.0000142671,-0.000016442|C,0.7651831507,0.0000143318,0.0000165 394|H,-1.1646775502,-0.4791618865,0.9013965399|H,-1.164732953,-0.54105 89987,-0.8656751584|H,-1.1646858957,1.0202048497,-0.0357116518|H,1.164 6861337,-1.020208401,0.035601841|H,1.1647328363,0.5409659612,0.8657336 525|H,1.1646774289,0.4792578052,-0.9013455792||Version=x86-Win32-G03Re vB.04|State=1-A|HF=-79.8304177|RMSD=5.836e-009|RMSF=6.653e-005|Dipole= 0.,0.,0.0000002|PG=C01 [X(C2H6)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:02:26 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=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=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; --------------- Ethane (CH3CH3) --------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,-0.7651831507,-0.0000142671,-0.000016442 C,0,0.7651831507,0.0000143318,0.0000165394 H,0,-1.1646775502,-0.4791618865,0.9013965399 H,0,-1.164732953,-0.5410589987,-0.8656751584 H,0,-1.1646858957,1.0202048497,-0.0357116518 H,0,1.1646861337,-1.020208401,0.035601841 H,0,1.1647328363,0.5409659612,0.8657336525 H,0,1.1646774289,0.4792578052,-0.9013455792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0962 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0962 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0962 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.3716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.3768 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3717 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.5045 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 107.5024 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.5048 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 111.3717 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.3768 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 111.3716 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 107.5048 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 107.5023 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 107.5046 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 60.0105 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -59.9919 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,8) -179.9939 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -59.9915 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,7) -179.9938 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,8) 60.0041 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,6) -179.9938 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,7) 60.0038 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,8) -59.9982 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.765183 -0.000014 -0.000016 2 6 0 0.765183 0.000014 0.000017 3 1 0 -1.164678 -0.479162 0.901397 4 1 0 -1.164733 -0.541059 -0.865675 5 1 0 -1.164686 1.020205 -0.035712 6 1 0 1.164686 -1.020208 0.035602 7 1 0 1.164733 0.540966 0.865734 8 1 0 1.164677 0.479258 -0.901346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530366 0.000000 3 H 1.096232 2.183222 0.000000 4 H 1.096236 2.183291 1.768155 0.000000 5 H 1.096232 2.183222 1.768127 1.768158 0.000000 6 H 2.183222 1.096231 2.543279 2.543242 3.097474 7 H 2.183291 1.096237 2.543243 3.097574 2.543318 8 H 2.183222 1.096232 3.097473 2.543319 2.543203 6 7 8 6 H 0.000000 7 H 1.768158 0.000000 8 H 1.768126 1.768156 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 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 -0.765183 0.000002 0.000000 2 6 0 0.765183 -0.000002 0.000000 3 1 0 -1.164669 -0.478788 -0.901606 4 1 0 -1.164759 1.020181 0.036193 5 1 0 -1.164669 -0.541480 0.865409 6 1 0 1.164669 0.541573 -0.865350 7 1 0 1.164758 -1.020177 -0.036302 8 1 0 1.164669 0.478692 0.901657 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1983384 19.8923560 19.8922411 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.445986597785 0.000004312077 0.000000913251 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 -1.445986597785 0.000004312077 0.000000913251 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 -1.445986597785 0.000004312077 0.000000913251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.445986597785 0.000004312077 0.000000913251 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.445986597787 -0.000004526421 -0.000000839043 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.445986597787 -0.000004526421 -0.000000839043 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.445986597787 -0.000004526421 -0.000000839043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.445986597787 -0.000004526421 -0.000000839043 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.200905611959 -0.904778219209 -1.703788599590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.200905611959 -0.904778219209 -1.703788599590 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.201074728848 1.927862188853 0.068394051211 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 -2.201074728848 1.927862188853 0.068394051211 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.200904936820 -1.023249042602 1.635385861338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.200904936820 -1.023249042602 1.635385861338 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.200905382581 1.023424765164 -1.635275194802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.200905382581 1.023424765164 -1.635275194802 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 2.201074507349 -1.927855371868 -0.068601540557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 2.201074507349 -1.927855371868 -0.068601540557 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 19 S 3 bf 41 - 41 2.200905387690 0.904596965725 1.703884977148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 20 S 1 bf 42 - 42 2.200905387690 0.904596965725 1.703884977148 0.1612777588D+00 0.1000000000D+01 There are 42 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 Initial guess read from the checkpoint file: gxx.chk Initial guess orbital symmetries: Occupied (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) 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= 964125. SCF Done: E(RB+HF-LYP) = -79.8304176900 A.U. after 1 cycles Convg = 0.2382D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 839241. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 22 vectors were produced by pass 4. 5 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 123 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17239 -10.17218 -0.74741 -0.61199 -0.43004 Alpha occ. eigenvalues -- -0.43003 -0.36298 -0.34003 -0.34002 Alpha virt. eigenvalues -- 0.10480 0.15598 0.16362 0.16362 0.19025 Alpha virt. eigenvalues -- 0.19026 0.24265 0.51312 0.54370 0.54371 Alpha virt. eigenvalues -- 0.63691 0.63695 0.66860 0.88291 0.88291 Alpha virt. eigenvalues -- 0.90664 0.91953 0.91954 0.97920 1.06590 Alpha virt. eigenvalues -- 1.43935 1.52631 1.52635 1.93241 1.98053 Alpha virt. eigenvalues -- 1.98060 2.27040 2.27045 2.33345 2.33350 Alpha virt. eigenvalues -- 2.58722 4.14491 4.36589 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17239 -10.17218 -0.74741 -0.61199 -0.43004 1 1 C 1S 0.70201 0.70219 -0.14858 -0.12948 0.00000 2 2S 0.03504 0.03539 0.28297 0.25601 0.00000 3 2PX -0.00012 0.00013 0.05468 -0.13164 -0.00001 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.31662 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04138 6 3S -0.00882 -0.01484 0.24104 0.25899 0.00001 7 3PX 0.00091 -0.00202 0.00719 -0.04763 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.14297 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01869 10 4XX -0.00682 -0.00620 0.00477 -0.01512 0.00000 11 4YY -0.00651 -0.00635 -0.00157 0.00571 0.01071 12 4ZZ -0.00651 -0.00635 -0.00157 0.00571 -0.01071 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00319 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00298 16 2 C 1S 0.70202 -0.70218 -0.14858 0.12948 0.00000 17 2S 0.03505 -0.03539 0.28297 -0.25601 0.00000 18 2PX 0.00012 0.00013 -0.05468 -0.13164 -0.00001 19 2PY 0.00000 0.00000 0.00001 -0.00001 0.31662 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04138 21 3S -0.00882 0.01484 0.24104 -0.25899 -0.00001 22 3PX -0.00091 -0.00202 -0.00719 -0.04763 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.14297 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01869 25 4XX -0.00682 0.00620 0.00477 0.01512 0.00000 26 4YY -0.00651 0.00635 -0.00157 -0.00571 -0.01071 27 4ZZ -0.00651 0.00635 -0.00157 -0.00571 0.01071 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00319 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00042 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00298 31 3 H 1S -0.00016 0.00007 0.08549 0.11774 -0.06223 32 2S 0.00195 0.00189 0.01853 0.04419 -0.04781 33 4 H 1S -0.00016 0.00007 0.08549 0.11774 0.17508 34 2S 0.00195 0.00189 0.01852 0.04419 0.13451 35 5 H 1S -0.00016 0.00007 0.08549 0.11774 -0.11286 36 2S 0.00195 0.00189 0.01853 0.04419 -0.08670 37 6 H 1S -0.00016 -0.00007 0.08549 -0.11774 0.11287 38 2S 0.00195 -0.00189 0.01853 -0.04419 0.08671 39 7 H 1S -0.00016 -0.00007 0.08549 -0.11774 -0.17508 40 2S 0.00195 -0.00189 0.01852 -0.04419 -0.13450 41 8 H 1S -0.00016 -0.00007 0.08549 -0.11774 0.06221 42 2S 0.00195 -0.00189 0.01853 -0.04419 0.04779 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.43003 -0.36298 -0.34003 -0.34002 0.10480 1 1 C 1S 0.00000 -0.01833 -0.00001 0.00000 -0.09859 2 2S 0.00000 0.04379 0.00002 0.00000 0.12386 3 2PX 0.00000 0.41190 0.00014 0.00001 -0.12684 4 2PY 0.04138 -0.00010 0.31451 -0.00257 -0.00001 5 2PZ 0.31662 0.00000 0.00257 0.31451 0.00000 6 3S 0.00000 0.04913 0.00003 0.00000 1.59116 7 3PX 0.00000 0.19287 0.00007 0.00000 -0.49457 8 3PY 0.01869 -0.00004 0.15226 -0.00125 -0.00007 9 3PZ 0.14298 0.00000 0.00124 0.15226 0.00000 10 4XX 0.00000 0.01182 0.00001 0.00000 0.00178 11 4YY 0.00258 -0.01063 0.01448 0.00143 -0.01198 12 4ZZ -0.00258 -0.01062 -0.01449 -0.00143 -0.01198 13 4XY -0.00042 0.00001 -0.02165 0.00018 0.00000 14 4XZ -0.00318 0.00000 -0.00018 -0.02164 0.00000 15 4YZ -0.01237 0.00000 0.00165 -0.01673 0.00000 16 2 C 1S 0.00000 -0.01833 -0.00001 0.00000 -0.09859 17 2S 0.00000 0.04379 0.00002 0.00000 0.12386 18 2PX 0.00000 -0.41190 -0.00014 -0.00001 0.12684 19 2PY 0.04138 0.00010 -0.31451 0.00257 0.00001 20 2PZ 0.31662 0.00000 -0.00257 -0.31451 0.00000 21 3S 0.00000 0.04913 0.00003 0.00000 1.59116 22 3PX 0.00000 -0.19287 -0.00007 0.00000 0.49457 23 3PY 0.01868 0.00004 -0.15226 0.00124 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0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00000 -0.00012 -0.00033 -0.00003 -0.00011 32 2S 0.00011 -0.00190 -0.00482 -0.00050 -0.00177 33 4 H 1S 0.00000 -0.00012 -0.00033 -0.00014 0.00000 34 2S 0.00011 -0.00190 -0.00482 -0.00227 0.00000 35 5 H 1S 0.00000 -0.00012 -0.00033 -0.00004 -0.00010 36 2S 0.00011 -0.00190 -0.00482 -0.00064 -0.00163 37 6 H 1S -0.00169 0.02738 0.01185 0.02385 0.06088 38 2S -0.00079 0.01250 0.00727 0.01534 0.03916 39 7 H 1S -0.00169 0.02738 0.01186 0.08462 0.00011 40 2S -0.00079 0.01250 0.00727 0.05443 0.00007 41 8 H 1S -0.00169 0.02738 0.01185 0.01863 0.06610 42 2S -0.00079 0.01250 0.00727 0.01198 0.04252 21 22 23 24 25 21 3S 0.25578 22 3PX 0.00000 0.07905 23 3PY 0.00000 0.00000 0.08795 24 3PZ 0.00000 0.00000 0.00000 0.08795 25 4XX -0.00256 0.00000 0.00000 0.00000 0.00095 26 4YY 0.00092 0.00000 0.00000 0.00000 -0.00009 27 4ZZ 0.00092 0.00000 0.00000 0.00000 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00185 -0.00305 -0.00027 -0.00096 0.00003 32 2S -0.00534 -0.00942 -0.00105 -0.00374 -0.00004 33 4 H 1S -0.00185 -0.00305 -0.00122 0.00000 0.00003 34 2S -0.00534 -0.00942 -0.00478 -0.00001 -0.00004 35 5 H 1S -0.00185 -0.00305 -0.00034 -0.00088 0.00003 36 2S -0.00534 -0.00942 -0.00135 -0.00344 -0.00004 37 6 H 1S 0.03527 0.00779 0.01576 0.04023 -0.00075 38 2S 0.01678 0.00736 0.01588 0.04055 -0.00111 39 7 H 1S 0.03527 0.00779 0.05592 0.00007 -0.00075 40 2S 0.01679 0.00736 0.05636 0.00007 -0.00111 41 8 H 1S 0.03527 0.00779 0.01231 0.04368 -0.00075 42 2S 0.01678 0.00736 0.01241 0.04402 -0.00111 26 27 28 29 30 26 4YY 0.00113 27 4ZZ -0.00007 0.00113 28 4XY 0.00000 0.00000 0.00096 29 4XZ 0.00000 0.00000 0.00000 0.00096 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 31 3 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 32 2S -0.00004 0.00021 0.00008 0.00027 0.00003 33 4 H 1S 0.00001 0.00000 0.00007 0.00000 0.00000 34 2S 0.00032 -0.00013 0.00035 0.00000 0.00000 35 5 H 1S 0.00000 0.00000 0.00002 0.00005 0.00000 36 2S -0.00002 0.00018 0.00010 0.00025 0.00003 37 6 H 1S -0.00032 0.00236 0.00058 0.00148 0.00240 38 2S -0.00071 0.00244 0.00013 0.00034 0.00052 39 7 H 1S 0.00527 -0.00085 0.00206 0.00000 0.00001 40 2S 0.00471 -0.00247 0.00048 0.00000 0.00000 41 8 H 1S -0.00052 0.00292 0.00045 0.00161 0.00204 42 2S -0.00111 0.00292 0.00011 0.00037 0.00044 31 32 33 34 35 31 3 H 1S 0.21174 32 2S 0.10950 0.14417 33 4 H 1S -0.00043 -0.00659 0.21174 34 2S -0.00659 -0.01878 0.10950 0.14417 35 5 H 1S -0.00043 -0.00659 -0.00043 -0.00659 0.21174 36 2S -0.00659 -0.01878 -0.00659 -0.01878 0.10950 37 6 H 1S -0.00001 -0.00050 -0.00001 -0.00050 0.00000 38 2S -0.00050 -0.00261 -0.00050 -0.00262 0.00036 39 7 H 1S -0.00001 -0.00050 0.00000 0.00036 -0.00001 40 2S -0.00050 -0.00262 0.00036 0.00391 -0.00050 41 8 H 1S 0.00000 0.00036 -0.00001 -0.00050 -0.00001 42 2S 0.00036 0.00391 -0.00050 -0.00261 -0.00050 36 37 38 39 40 36 2S 0.14417 37 6 H 1S 0.00036 0.21174 38 2S 0.00391 0.10950 0.14417 39 7 H 1S -0.00050 -0.00043 -0.00659 0.21174 40 2S -0.00261 -0.00659 -0.01878 0.10950 0.14417 41 8 H 1S -0.00050 -0.00043 -0.00659 -0.00043 -0.00659 42 2S -0.00262 -0.00659 -0.01878 -0.00659 -0.01878 41 42 41 8 H 1S 0.21174 42 2S 0.10950 0.14417 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.67647 3 2PX 0.68888 4 2PY 0.71498 5 2PZ 0.71498 6 3S 0.63349 7 3PX 0.27997 8 3PY 0.35233 9 3PZ 0.35234 10 4XX -0.00319 11 4YY 0.00492 12 4ZZ 0.00492 13 4XY 0.00726 14 4XZ 0.00726 15 4YZ 0.00638 16 2 C 1S 1.99182 17 2S 0.67647 18 2PX 0.68888 19 2PY 0.71498 20 2PZ 0.71498 21 3S 0.63349 22 3PX 0.27997 23 3PY 0.35233 24 3PZ 0.35234 25 4XX -0.00319 26 4YY 0.00492 27 4ZZ 0.00492 28 4XY 0.00726 29 4XZ 0.00726 30 4YZ 0.00638 31 3 H 1S 0.52701 32 2S 0.32872 33 4 H 1S 0.52701 34 2S 0.32872 35 5 H 1S 0.52701 36 2S 0.32872 37 6 H 1S 0.52701 38 2S 0.32872 39 7 H 1S 0.52701 40 2S 0.32872 41 8 H 1S 0.52701 42 2S 0.32872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011979 0.376186 0.382752 0.382753 0.382752 -0.034540 2 C 0.376186 5.011979 -0.034541 -0.034534 -0.034540 0.382752 3 H 0.382752 -0.034541 0.574914 -0.032390 -0.032390 -0.003625 4 H 0.382753 -0.034534 -0.032390 0.574904 -0.032389 -0.003626 5 H 0.382752 -0.034540 -0.032390 -0.032389 0.574911 0.004639 6 H -0.034540 0.382752 -0.003625 -0.003626 0.004639 0.574911 7 H -0.034534 0.382753 -0.003626 0.004637 -0.003624 -0.032389 8 H -0.034541 0.382752 0.004639 -0.003624 -0.003627 -0.032390 7 8 1 C -0.034534 -0.034541 2 C 0.382753 0.382752 3 H -0.003626 0.004639 4 H 0.004637 -0.003624 5 H -0.003624 -0.003627 6 H -0.032389 -0.032390 7 H 0.574904 -0.032390 8 H -0.032390 0.574914 Mulliken atomic charges: 1 1 C -0.432807 2 C -0.432807 3 H 0.144269 4 H 0.144269 5 H 0.144269 6 H 0.144269 7 H 0.144269 8 H 0.144268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.106747 2 C 0.106747 3 H -0.035591 4 H -0.035565 5 H -0.035592 6 H -0.035592 7 H -0.035565 8 H -0.035591 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2271 YY= -14.7156 ZZ= -14.7158 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3409 YY= 0.1706 ZZ= 0.1704 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7237 YYYY= -28.6633 ZZZZ= -28.6630 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -1.1914 YYYZ= 0.0000 ZZZX= 0.1274 ZZZY= 0.0000 XXYY= -19.1598 XXZZ= -19.1605 YYZZ= -9.5543 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1913 N-N= 4.210864045307D+01 E-N=-2.680228387178D+02 KE= 7.897461181391D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17239 15.88009 2 (A)--O -10.17218 15.88533 3 (A)--O -0.74741 1.31673 4 (A)--O -0.61199 1.28596 5 (A)--O -0.43004 0.90783 6 (A)--O -0.43003 0.90783 7 (A)--O -0.36298 1.21915 8 (A)--O -0.34003 1.04219 9 (A)--O -0.34002 1.04220 10 (A)--V 0.10480 0.88856 11 (A)--V 0.15598 1.16351 12 (A)--V 0.16362 0.90208 13 (A)--V 0.16362 0.90208 14 (A)--V 0.19025 0.85032 15 (A)--V 0.19026 0.85035 16 (A)--V 0.24265 1.30432 17 (A)--V 0.51312 1.58461 18 (A)--V 0.54370 1.55973 19 (A)--V 0.54371 1.55973 20 (A)--V 0.63691 1.88706 21 (A)--V 0.63695 1.88715 22 (A)--V 0.66860 2.72319 23 (A)--V 0.88291 2.56578 24 (A)--V 0.88291 2.56578 25 (A)--V 0.90664 2.70688 26 (A)--V 0.91953 2.51737 27 (A)--V 0.91954 2.51735 28 (A)--V 0.97920 2.81166 29 (A)--V 1.06590 1.90674 30 (A)--V 1.43935 2.30776 31 (A)--V 1.52631 2.67889 32 (A)--V 1.52635 2.67894 33 (A)--V 1.93241 3.33990 34 (A)--V 1.98053 3.16414 35 (A)--V 1.98060 3.16424 36 (A)--V 2.27040 3.62861 37 (A)--V 2.27045 3.62867 38 (A)--V 2.33345 3.65634 39 (A)--V 2.33350 3.65641 40 (A)--V 2.58722 4.22792 41 (A)--V 4.14491 10.16484 42 (A)--V 4.36589 10.21834 Total kinetic energy from orbitals= 7.897461181391D+01 Exact polarizability: 23.942 0.000 22.416 0.000 0.000 22.416 Approx polarizability: 27.516 -0.001 28.748 0.000 0.000 28.748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201788 -0.000003469 0.000003842 2 6 0.000201787 0.000003462 -0.000003876 3 1 0.000059976 0.000007839 -0.000010351 4 1 0.000065562 0.000013113 0.000012310 5 1 0.000061828 -0.000012453 0.000000216 6 1 -0.000061839 0.000012367 0.000000642 7 1 -0.000065549 -0.000012456 -0.000012855 8 1 -0.000059977 -0.000008402 0.000010071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201788 RMS 0.000066527 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 42.1086404531 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= 964094. SCF Done: E(RB+HF-LYP) = -79.8304604384 A.U. after 7 cycles Convg = 0.7883D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 838425. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17435 -10.17024 -0.74745 -0.61198 -0.43011 Alpha occ. eigenvalues -- -0.43010 -0.36297 -0.33998 -0.33997 Alpha virt. eigenvalues -- 0.10458 0.15617 0.16324 0.16325 0.19062 Alpha virt. eigenvalues -- 0.19063 0.24265 0.51310 0.54366 0.54366 Alpha virt. eigenvalues -- 0.63694 0.63698 0.66864 0.88271 0.88271 Alpha virt. eigenvalues -- 0.90654 0.91973 0.91973 0.97926 1.06592 Alpha virt. eigenvalues -- 1.43936 1.52630 1.52634 1.93240 1.98052 Alpha virt. eigenvalues -- 1.98060 2.27035 2.27040 2.33349 2.33354 Alpha virt. eigenvalues -- 2.58722 4.14489 4.36590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008514 0.375994 0.383710 0.383711 0.383710 -0.034384 2 C 0.375994 5.015972 -0.034693 -0.034686 -0.034692 0.381742 3 H 0.383710 -0.034693 0.568827 -0.031684 -0.031684 -0.003625 4 H 0.383711 -0.034686 -0.031684 0.568817 -0.031682 -0.003627 5 H 0.383710 -0.034692 -0.031684 -0.031682 0.568824 0.004639 6 H -0.034384 0.381742 -0.003625 -0.003627 0.004639 0.581069 7 H -0.034377 0.381742 -0.003627 0.004638 -0.003624 -0.033107 8 H -0.034385 0.381741 0.004639 -0.003624 -0.003627 -0.033108 7 8 1 C -0.034377 -0.034385 2 C 0.381742 0.381741 3 H -0.003627 0.004639 4 H 0.004638 -0.003624 5 H -0.003624 -0.003627 6 H -0.033107 -0.033108 7 H 0.581062 -0.033108 8 H -0.033108 0.581072 Mulliken atomic charges: 1 1 C -0.432492 2 C -0.433121 3 H 0.148136 4 H 0.148138 5 H 0.148137 6 H 0.140401 7 H 0.140401 8 H 0.140401 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011918 2 C -0.011918 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102642 2 C 0.110788 3 H -0.031349 4 H -0.031319 5 H -0.031350 6 H -0.039814 7 H -0.039785 8 H -0.039813 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008624 2 C -0.008624 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1150 Y= 0.0000 Z= 0.0000 Tot= 0.1150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2274 YY= -14.7158 ZZ= -14.7160 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3410 YY= 0.1706 ZZ= 0.1704 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4078 YYY= 0.0342 ZZZ= -0.0035 XYY= -0.1084 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.1084 YZZ= -0.0342 YYZ= 0.0035 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7264 YYYY= -28.6640 ZZZZ= -28.6637 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -1.1912 YYYZ= 0.0000 ZZZX= 0.1274 ZZZY= 0.0000 XXYY= -19.1604 XXZZ= -19.1610 YYZZ= -9.5545 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1911 N-N= 4.210864045307D+01 E-N=-2.680227973414D+02 KE= 7.897461100780D+01 Exact polarizability: 23.943 0.000 22.415 0.000 0.000 22.415 Approx polarizability: 27.519 -0.001 28.749 0.000 0.000 28.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362985 -0.000001267 -0.000005006 2 6 0.000044055 0.000001252 0.000005054 3 1 0.000109077 0.000087993 0.000170096 4 1 0.000114666 -0.000196074 -0.000002365 5 1 0.000110943 0.000101547 -0.000161926 6 1 -0.000004628 0.000090450 -0.000146589 7 1 -0.000008348 -0.000166809 -0.000009699 8 1 -0.000002780 0.000082909 0.000150435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362985 RMS 0.000124157 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 42.1086404531 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= 964094. SCF Done: E(RB+HF-LYP) = -79.8304604384 A.U. after 7 cycles Convg = 0.7883D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 838425. 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. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17435 -10.17024 -0.74745 -0.61198 -0.43011 Alpha occ. eigenvalues -- -0.43010 -0.36297 -0.33998 -0.33997 Alpha virt. eigenvalues -- 0.10458 0.15617 0.16324 0.16325 0.19062 Alpha virt. eigenvalues -- 0.19063 0.24265 0.51310 0.54366 0.54366 Alpha virt. eigenvalues -- 0.63694 0.63698 0.66864 0.88271 0.88271 Alpha virt. eigenvalues -- 0.90654 0.91973 0.91973 0.97926 1.06592 Alpha virt. eigenvalues -- 1.43936 1.52630 1.52634 1.93240 1.98052 Alpha virt. eigenvalues -- 1.98060 2.27035 2.27040 2.33349 2.33354 Alpha virt. eigenvalues -- 2.58722 4.14489 4.36590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015972 0.375994 0.381741 0.381742 0.381742 -0.034692 2 C 0.375994 5.008514 -0.034385 -0.034377 -0.034384 0.383710 3 H 0.381741 -0.034385 0.581072 -0.033108 -0.033108 -0.003625 4 H 0.381742 -0.034377 -0.033108 0.581063 -0.033107 -0.003627 5 H 0.381742 -0.034384 -0.033108 -0.033107 0.581069 0.004639 6 H -0.034692 0.383710 -0.003625 -0.003627 0.004639 0.568824 7 H -0.034686 0.383711 -0.003626 0.004638 -0.003624 -0.031682 8 H -0.034693 0.383710 0.004639 -0.003624 -0.003627 -0.031684 7 8 1 C -0.034686 -0.034693 2 C 0.383711 0.383710 3 H -0.003626 0.004639 4 H 0.004638 -0.003624 5 H -0.003624 -0.003627 6 H -0.031682 -0.031684 7 H 0.568817 -0.031683 8 H -0.031683 0.568827 Mulliken atomic charges: 1 1 C -0.433121 2 C -0.432492 3 H 0.140401 4 H 0.140401 5 H 0.140401 6 H 0.148137 7 H 0.148138 8 H 0.148136 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011918 2 C 0.011918 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.110788 2 C 0.102642 3 H -0.039813 4 H -0.039785 5 H -0.039814 6 H -0.031350 7 H -0.031319 8 H -0.031349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008624 2 C 0.008624 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1150 Y= 0.0000 Z= 0.0000 Tot= 0.1150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2274 YY= -14.7158 ZZ= -14.7160 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3410 YY= 0.1706 ZZ= 0.1704 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4078 YYY= -0.0341 ZZZ= 0.0038 XYY= 0.1084 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.1084 YZZ= 0.0341 YYZ= -0.0038 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7264 YYYY= -28.6640 ZZZZ= -28.6637 XXXY= -0.0006 XXXZ= 0.0000 YYYX= -1.1912 YYYZ= 0.0000 ZZZX= 0.1274 ZZZY= 0.0000 XXYY= -19.1604 XXZZ= -19.1610 YYZZ= -9.5545 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1911 N-N= 4.210864045307D+01 E-N=-2.680227973418D+02 KE= 7.897461100783D+01 Exact polarizability: 23.943 0.000 22.415 0.000 0.000 22.415 Approx polarizability: 27.519 -0.001 28.749 0.000 0.000 28.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044057 -0.000001220 -0.000005041 2 6 0.000362984 0.000001299 0.000005019 3 1 0.000002779 -0.000082379 -0.000150736 4 1 0.000008361 0.000166894 0.000010529 5 1 0.000004617 -0.000091096 0.000146048 6 1 -0.000110954 -0.000102226 0.000161364 7 1 -0.000114653 0.000196157 0.000003233 8 1 -0.000109078 -0.000087428 -0.000170415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362984 RMS 0.000124158 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 42.1086404531 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= 964094. SCF Done: E(RB+HF-LYP) = -79.8304577115 A.U. after 7 cycles Convg = 0.1239D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 838425. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17240 -10.17219 -0.74742 -0.61200 -0.43005 Alpha occ. eigenvalues -- -0.43004 -0.36298 -0.34003 -0.34003 Alpha virt. eigenvalues -- 0.10472 0.15585 0.16354 0.16362 0.19032 Alpha virt. eigenvalues -- 0.19044 0.24265 0.51312 0.54370 0.54370 Alpha virt. eigenvalues -- 0.63691 0.63695 0.66859 0.88284 0.88288 Alpha virt. eigenvalues -- 0.90668 0.91952 0.91955 0.97924 1.06590 Alpha virt. eigenvalues -- 1.43935 1.52631 1.52634 1.93240 1.98052 Alpha virt. eigenvalues -- 1.98059 2.27039 2.27044 2.33344 2.33349 Alpha virt. eigenvalues -- 2.58721 4.14491 4.36588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012087 0.376196 0.383749 0.380495 0.383875 -0.034909 2 C 0.376196 5.012085 -0.034216 -0.035232 -0.034172 0.381584 3 H 0.383749 -0.034216 0.568960 -0.032861 -0.031505 -0.003627 4 H 0.380495 -0.035232 -0.032861 0.587759 -0.032805 -0.003676 5 H 0.383875 -0.034172 -0.031505 -0.032805 0.568184 0.004638 6 H -0.034909 0.381584 -0.003627 -0.003676 0.004638 0.581695 7 H -0.033843 0.384812 -0.003579 0.004637 -0.003575 -0.031970 8 H -0.034868 0.381724 0.004639 -0.003672 -0.003625 -0.033286 7 8 1 C -0.033843 -0.034868 2 C 0.384812 0.381724 3 H -0.003579 0.004639 4 H 0.004637 -0.003672 5 H -0.003575 -0.003625 6 H -0.031970 -0.033286 7 H 0.562305 -0.031916 8 H -0.031916 0.580905 Mulliken atomic charges: 1 1 C -0.432782 2 C -0.432781 3 H 0.148441 4 H 0.135355 5 H 0.148986 6 H 0.139551 7 H 0.153130 8 H 0.140100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.106732 2 C 0.106734 3 H -0.032177 4 H -0.042820 5 H -0.031735 6 H -0.039425 7 H -0.028333 8 H -0.038976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1077 Z= 0.0000 Tot= 0.1077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2274 YY= -14.7161 ZZ= -14.7160 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3409 YY= 0.1704 ZZ= 0.1705 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2321 ZZZ= 0.0002 XYY= 0.0580 XXY= -0.1831 XXZ= 0.0000 XZZ= -0.0580 YZZ= -0.0774 YYZ= -0.0002 XYZ= 0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7253 YYYY= -28.6658 ZZZZ= -28.6635 XXXY= 0.0003 XXXZ= 0.0001 YYYX= -1.1902 YYYZ= 0.0000 ZZZX= 0.1275 ZZZY= 0.0000 XXYY= -19.1611 XXZZ= -19.1608 YYZZ= -9.5547 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1913 N-N= 4.210864045307D+01 E-N=-2.680227598931D+02 KE= 7.897460016439D+01 Exact polarizability: 23.942 -0.001 22.415 0.000 0.000 22.414 Approx polarizability: 27.516 -0.001 28.749 0.000 0.000 28.748 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197571 -0.000230705 -0.000005759 2 6 0.000197738 -0.000214863 0.000005740 3 1 0.000121194 -0.000032774 0.000170886 4 1 -0.000069621 0.000261639 0.000017928 5 1 0.000131114 -0.000007159 -0.000182391 6 1 0.000009788 -0.000013660 -0.000165141 7 1 -0.000196009 0.000271768 0.000010360 8 1 0.000003367 -0.000034246 0.000148378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271768 RMS 0.000145749 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 42.1086404531 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= 964094. SCF Done: E(RB+HF-LYP) = -79.8304577123 A.U. after 7 cycles Convg = 0.1239D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 838425. 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. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17240 -10.17219 -0.74742 -0.61200 -0.43005 Alpha occ. eigenvalues -- -0.43005 -0.36298 -0.34003 -0.34003 Alpha virt. eigenvalues -- 0.10472 0.15585 0.16354 0.16362 0.19032 Alpha virt. eigenvalues -- 0.19044 0.24265 0.51312 0.54369 0.54370 Alpha virt. eigenvalues -- 0.63691 0.63695 0.66859 0.88284 0.88288 Alpha virt. eigenvalues -- 0.90668 0.91952 0.91955 0.97924 1.06590 Alpha virt. eigenvalues -- 1.43935 1.52631 1.52634 1.93240 1.98052 Alpha virt. eigenvalues -- 1.98059 2.27039 2.27044 2.33344 2.33349 Alpha virt. eigenvalues -- 2.58721 4.14491 4.36588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012085 0.376196 0.381723 0.384812 0.381584 -0.034172 2 C 0.376196 5.012087 -0.034868 -0.033843 -0.034909 0.383875 3 H 0.381723 -0.034868 0.580906 -0.031916 -0.033286 -0.003623 4 H 0.384812 -0.033843 -0.031916 0.562305 -0.031969 -0.003577 5 H 0.381584 -0.034909 -0.033286 -0.031969 0.581694 0.004638 6 H -0.034172 0.383875 -0.003623 -0.003577 0.004638 0.568183 7 H -0.035232 0.380495 -0.003674 0.004637 -0.003674 -0.032805 8 H -0.034216 0.383749 0.004639 -0.003577 -0.003629 -0.031505 7 8 1 C -0.035232 -0.034216 2 C 0.380495 0.383749 3 H -0.003674 0.004639 4 H 0.004637 -0.003577 5 H -0.003674 -0.003629 6 H -0.032805 -0.031505 7 H 0.587759 -0.032861 8 H -0.032861 0.568962 Mulliken atomic charges: 1 1 C -0.432781 2 C -0.432782 3 H 0.140100 4 H 0.153130 5 H 0.139551 6 H 0.148986 7 H 0.135355 8 H 0.148441 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.106734 2 C 0.106732 3 H -0.038976 4 H -0.028333 5 H -0.039425 6 H -0.031734 7 H -0.042820 8 H -0.032178 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1077 Z= 0.0000 Tot= 0.1077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2274 YY= -14.7161 ZZ= -14.7160 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3409 YY= 0.1704 ZZ= 0.1705 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2321 ZZZ= 0.0002 XYY= -0.0580 XXY= 0.1832 XXZ= 0.0000 XZZ= 0.0580 YZZ= 0.0774 YYZ= -0.0002 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7253 YYYY= -28.6658 ZZZZ= -28.6635 XXXY= 0.0003 XXXZ= 0.0001 YYYX= -1.1902 YYYZ= 0.0000 ZZZX= 0.1275 ZZZY= 0.0000 XXYY= -19.1611 XXZZ= -19.1609 YYZZ= -9.5547 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1913 N-N= 4.210864045307D+01 E-N=-2.680227598988D+02 KE= 7.897460016249D+01 Exact polarizability: 23.942 -0.001 22.415 0.000 0.000 22.414 Approx polarizability: 27.516 -0.001 28.749 0.000 0.000 28.748 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197740 0.000214894 -0.000005712 2 6 0.000197570 0.000230737 0.000005759 3 1 -0.000003374 0.000034761 -0.000148709 4 1 0.000196023 -0.000271687 -0.000009472 5 1 -0.000009794 0.000013032 0.000164573 6 1 -0.000131129 0.000006463 0.000181855 7 1 0.000069634 -0.000261552 -0.000017118 8 1 -0.000121190 0.000033351 -0.000171177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271687 RMS 0.000145716 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 42.1086404531 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= 964094. SCF Done: E(RB+HF-LYP) = -79.8304577117 A.U. after 7 cycles Convg = 0.1238D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 838425. 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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17240 -10.17219 -0.74742 -0.61200 -0.43005 Alpha occ. eigenvalues -- -0.43005 -0.36298 -0.34004 -0.34003 Alpha virt. eigenvalues -- 0.10472 0.15585 0.16354 0.16362 0.19033 Alpha virt. eigenvalues -- 0.19043 0.24265 0.51312 0.54369 0.54370 Alpha virt. eigenvalues -- 0.63691 0.63695 0.66859 0.88283 0.88288 Alpha virt. eigenvalues -- 0.90668 0.91951 0.91956 0.97924 1.06590 Alpha virt. eigenvalues -- 1.43935 1.52631 1.52634 1.93240 1.98052 Alpha virt. eigenvalues -- 1.98059 2.27039 2.27044 2.33344 2.33349 Alpha virt. eigenvalues -- 2.58721 4.14491 4.36588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012086 0.376196 0.384584 0.382684 0.380852 -0.033954 2 C 0.376196 5.012086 -0.033930 -0.034558 -0.035132 0.384514 3 H 0.384584 -0.033930 0.563763 -0.031637 -0.032355 -0.003570 4 H 0.382684 -0.034558 -0.031637 0.575344 -0.033179 -0.003601 5 H 0.380852 -0.035132 -0.032355 -0.033179 0.585796 0.004638 6 H -0.033954 0.384514 -0.003570 -0.003601 0.004638 0.564205 7 H -0.034509 0.382837 -0.003597 0.004637 -0.003651 -0.031605 8 H -0.035158 0.380768 0.004638 -0.003654 -0.003683 -0.032419 7 8 1 C -0.034509 -0.035158 2 C 0.382837 0.380768 3 H -0.003597 0.004638 4 H 0.004637 -0.003654 5 H -0.003651 -0.003683 6 H -0.031605 -0.032419 7 H 0.574440 -0.033148 8 H -0.033148 0.586260 Mulliken atomic charges: 1 1 C -0.432781 2 C -0.432781 3 H 0.152104 4 H 0.143964 5 H 0.136713 6 H 0.151791 7 H 0.144595 8 H 0.136395 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.106733 2 C 0.106733 3 H -0.029196 4 H -0.035797 5 H -0.041741 6 H -0.029452 7 H -0.035282 8 H -0.042000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1077 Tot= 0.1077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2274 YY= -14.7157 ZZ= -14.7164 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3409 YY= 0.1708 ZZ= 0.1701 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2320 XYY= 0.0062 XXY= 0.0000 XXZ= -0.1831 XZZ= -0.0062 YZZ= 0.0000 YYZ= -0.0775 XYZ= -0.0580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7253 YYYY= -28.6636 ZZZZ= -28.6653 XXXY= -0.0016 XXXZ= -0.0001 YYYX= -1.1921 YYYZ= 0.0000 ZZZX= 0.1273 ZZZY= 0.0000 XXYY= -19.1602 XXZZ= -19.1617 YYZZ= -9.5548 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1907 N-N= 4.210864045307D+01 E-N=-2.680227598964D+02 KE= 7.897460016180D+01 Exact polarizability: 23.942 0.000 22.415 0.000 0.000 22.415 Approx polarizability: 27.516 0.000 28.748 0.000 0.000 28.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197685 0.000005433 -0.000227023 2 6 0.000197625 -0.000005391 -0.000218389 3 1 0.000175341 0.000161478 0.000184971 4 1 0.000060164 -0.000004131 -0.000114104 5 1 -0.000052704 -0.000169377 0.000157084 6 1 -0.000172577 -0.000178322 0.000159626 7 1 -0.000069552 0.000031564 -0.000121576 8 1 0.000059387 0.000158746 0.000179412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227023 RMS 0.000145753 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. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1086404531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 The nuclear repulsion energy is now 42.1086404531 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= 964094. SCF Done: E(RB+HF-LYP) = -79.8304577112 A.U. after 7 cycles Convg = 0.1238D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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= 838425. 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. 2 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 24 with in-core refinement. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17240 -10.17219 -0.74742 -0.61200 -0.43005 Alpha occ. eigenvalues -- -0.43005 -0.36298 -0.34004 -0.34003 Alpha virt. eigenvalues -- 0.10472 0.15585 0.16354 0.16362 0.19033 Alpha virt. eigenvalues -- 0.19043 0.24265 0.51312 0.54369 0.54370 Alpha virt. eigenvalues -- 0.63691 0.63695 0.66859 0.88284 0.88288 Alpha virt. eigenvalues -- 0.90668 0.91951 0.91956 0.97924 1.06590 Alpha virt. eigenvalues -- 1.43935 1.52631 1.52634 1.93240 1.98052 Alpha virt. eigenvalues -- 1.98059 2.27039 2.27044 2.33344 2.33349 Alpha virt. eigenvalues -- 2.58721 4.14491 4.36588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012086 0.376196 0.380768 0.382837 0.384514 -0.035132 2 C 0.376196 5.012086 -0.035158 -0.034509 -0.033954 0.380852 3 H 0.380768 -0.035158 0.586259 -0.033148 -0.032418 -0.003681 4 H 0.382837 -0.034509 -0.033148 0.574441 -0.031605 -0.003653 5 H 0.384514 -0.033954 -0.032418 -0.031605 0.564204 0.004638 6 H -0.035132 0.380852 -0.003681 -0.003653 0.004638 0.585796 7 H -0.034558 0.382684 -0.003656 0.004637 -0.003599 -0.033179 8 H -0.033930 0.384584 0.004638 -0.003595 -0.003572 -0.032355 7 8 1 C -0.034558 -0.033930 2 C 0.382684 0.384584 3 H -0.003656 0.004638 4 H 0.004637 -0.003595 5 H -0.003599 -0.003572 6 H -0.033179 -0.032355 7 H 0.575346 -0.031637 8 H -0.031637 0.563763 Mulliken atomic charges: 1 1 C -0.432781 2 C -0.432781 3 H 0.136395 4 H 0.144595 5 H 0.151791 6 H 0.136714 7 H 0.143963 8 H 0.152105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.106733 2 C 0.106733 3 H -0.041999 4 H -0.035283 5 H -0.029451 6 H -0.041740 7 H -0.035797 8 H -0.029195 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109.6879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1077 Tot= 0.1077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2274 YY= -14.7157 ZZ= -14.7164 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3409 YY= 0.1707 ZZ= 0.1701 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2323 XYY= -0.0062 XXY= 0.0000 XXZ= 0.1831 XZZ= 0.0062 YZZ= 0.0000 YYZ= 0.0772 XYZ= 0.0580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7253 YYYY= -28.6637 ZZZZ= -28.6653 XXXY= -0.0016 XXXZ= -0.0001 YYYX= -1.1921 YYYZ= 0.0000 ZZZX= 0.1273 ZZZY= 0.0000 XXYY= -19.1602 XXZZ= -19.1617 YYZZ= -9.5548 XXYZ= 0.0000 YYXZ= -0.1274 ZZXY= 1.1907 N-N= 4.210864045307D+01 E-N=-2.680227598948D+02 KE= 7.897460016260D+01 Exact polarizability: 23.942 0.000 22.415 0.000 0.000 22.415 Approx polarizability: 27.516 0.000 28.748 0.000 0.000 28.749 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197626 0.000005408 0.000218401 2 6 0.000197684 -0.000005387 0.000227034 3 1 -0.000059385 -0.000158220 -0.000179690 4 1 0.000069559 -0.000031443 0.000122428 5 1 0.000172569 0.000177642 -0.000160210 6 1 0.000052691 0.000168732 -0.000157600 7 1 -0.000060146 0.000004178 0.000114950 8 1 -0.000175345 -0.000160910 -0.000185311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227034 RMS 0.000145776 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= 1.3628614900D-04 Isotropic polarizability= 22.92 Bohr**3. 1 2 3 1 0.239418D+02 2 -0.348910D-03 0.224146D+02 3 0.117007D-04 -0.926488D-05 0.224144D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.5379229090D-09 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 6 D= 1.2404796257D-04 Max difference in off-diagonal hyperpolarizabilities= 8.0259117186D-08 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.117192D-04 2 0.117658D-04 0.700322D-03 K= 3 block: 1 2 3 1 -0.141296D-04 2 0.492916D-05 -0.646430D-02 3 -0.108697D-04 -0.687072D-03 0.646250D-02 Full mass-weighted force constant matrix: Low frequencies --- -33.6990 -11.7904 -0.0007 0.0002 0.0005 18.9964 Low frequencies --- 313.7119 831.5606 832.7354 Diagonal vibrational polarizability: 0.1745737 0.4712432 0.4712495 Diagonal vibrational hyperpolarizability: 0.0000004 -0.0001212 -0.0011590 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 -- 313.7119 831.5606 832.7354 Red. masses -- 1.0078 1.0576 1.0576 Frc consts -- 0.0584 0.4309 0.4321 IR Inten -- 0.0000 4.6840 4.6924 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.0008 0.7500 0.7498 Depolar (U) -- 0.0015 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.05 3 1 0.00 0.36 -0.19 -0.27 0.20 -0.01 -0.43 -0.04 0.17 4 1 0.00 -0.01 0.41 0.51 0.16 0.01 -0.02 -0.01 0.22 5 1 0.00 -0.35 -0.22 -0.24 0.20 0.04 0.45 0.01 0.17 6 1 0.00 -0.35 -0.22 -0.24 0.20 0.04 0.45 0.01 0.17 7 1 0.00 -0.01 0.41 0.51 0.16 0.01 -0.02 -0.01 0.22 8 1 0.00 0.36 -0.19 -0.27 0.20 -0.01 -0.43 -0.04 0.17 4 5 6 A A A Frequencies -- 1010.3520 1234.7021 1235.6886 Red. masses -- 3.2479 1.4647 1.4654 Frc consts -- 1.9535 1.3156 1.3183 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 8.6766 3.1770 3.1328 Depolar (P) -- 0.3084 0.7500 0.7500 Depolar (U) -- 0.4715 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.00 0.00 0.14 0.05 0.00 -0.05 0.14 2 6 -0.32 0.00 0.00 0.00 -0.14 -0.05 0.00 0.05 -0.14 3 1 0.36 -0.01 -0.01 0.36 -0.17 0.04 0.35 0.14 -0.12 4 1 0.36 0.01 0.00 -0.48 -0.06 -0.07 0.14 0.03 -0.24 5 1 0.36 -0.01 0.01 0.12 -0.21 -0.12 -0.49 -0.02 -0.08 6 1 -0.36 0.01 -0.01 -0.12 0.21 0.12 0.49 0.02 0.08 7 1 -0.36 -0.01 0.00 0.48 0.06 0.07 -0.14 -0.03 0.24 8 1 -0.36 0.01 0.01 -0.36 0.17 -0.04 -0.35 -0.14 0.12 7 8 9 A A A Frequencies -- 1432.6891 1454.3726 1531.9359 Red. masses -- 1.1980 1.2573 1.0199 Frc consts -- 1.4488 1.5669 1.4103 IR Inten -- 0.2550 0.0000 0.0000 Raman Activ -- 0.0000 7.9718 39.9993 Depolar (P) -- 0.7369 0.7304 0.7500 Depolar (U) -- 0.8485 0.8442 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 2 6 0.09 0.00 0.00 0.11 0.00 0.00 0.00 0.02 0.00 3 1 -0.37 0.08 0.15 0.36 -0.08 -0.15 0.08 0.40 -0.25 4 1 -0.37 -0.17 -0.01 0.36 0.17 0.01 -0.27 -0.11 -0.13 5 1 -0.37 0.09 -0.14 0.36 -0.09 0.15 0.20 0.25 0.25 6 1 -0.37 0.09 -0.14 -0.36 0.09 -0.15 -0.20 -0.25 -0.25 7 1 -0.37 -0.17 -0.01 -0.36 -0.17 -0.01 0.27 0.11 0.13 8 1 -0.37 0.08 0.15 -0.36 0.08 0.15 -0.08 -0.40 0.25 10 11 12 A A A Frequencies -- 1532.3021 1537.4424 1538.0722 Red. masses -- 1.0198 1.0620 1.0620 Frc consts -- 1.4107 1.4790 1.4802 IR Inten -- 0.0000 7.4781 7.4720 Raman Activ -- 40.0143 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.03 0.04 0.00 0.04 0.03 2 6 0.00 -0.01 -0.02 0.00 -0.03 0.04 0.00 0.04 0.03 3 1 -0.27 0.17 0.04 -0.11 0.42 -0.15 -0.19 -0.19 0.22 4 1 0.07 0.05 -0.47 -0.11 -0.04 -0.45 0.20 0.12 -0.24 5 1 0.20 -0.33 -0.11 0.23 -0.08 0.10 -0.01 -0.44 -0.28 6 1 -0.20 0.33 0.11 0.23 -0.08 0.10 -0.01 -0.44 -0.28 7 1 -0.07 -0.05 0.47 -0.11 -0.04 -0.45 0.20 0.12 -0.24 8 1 0.27 -0.17 -0.04 -0.11 0.42 -0.15 -0.19 -0.19 0.22 13 14 15 A A A Frequencies -- 3047.3024 3048.1485 3098.3423 Red. masses -- 1.0367 1.0343 1.1021 Frc consts -- 5.6721 5.6622 6.2333 IR Inten -- 0.0000 59.1191 0.0000 Raman Activ -- 209.0511 0.0000 135.2216 Depolar (P) -- 0.0109 0.0127 0.7500 Depolar (U) -- 0.0216 0.0251 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.03 0.00 0.00 0.00 -0.07 -0.01 2 6 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.07 0.01 3 1 0.14 0.18 0.34 -0.14 -0.18 -0.34 0.12 0.13 0.28 4 1 0.14 -0.38 -0.01 -0.14 0.38 0.01 -0.20 0.53 0.02 5 1 0.14 0.20 -0.32 -0.14 -0.20 0.32 0.09 0.11 -0.20 6 1 -0.14 -0.20 0.32 -0.14 -0.20 0.32 -0.09 -0.11 0.20 7 1 -0.14 0.38 0.01 -0.14 0.38 0.01 0.20 -0.53 -0.02 8 1 -0.14 -0.18 -0.34 -0.14 -0.18 -0.34 -0.12 -0.13 -0.28 16 17 18 A A A Frequencies -- 3098.5649 3122.7661 3122.9176 Red. masses -- 1.1020 1.1030 1.1030 Frc consts -- 6.2338 6.3374 6.3379 IR Inten -- 0.0000 73.9016 73.9362 Raman Activ -- 135.2393 0.0000 0.0000 Depolar (P) -- 0.7500 0.7452 0.7450 Depolar (U) -- 0.8571 0.8540 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 0.00 0.07 0.00 0.00 0.00 0.07 2 6 0.00 -0.01 0.07 0.00 0.07 0.00 0.00 0.00 0.07 3 1 0.17 0.22 0.39 -0.10 -0.12 -0.24 -0.18 -0.22 -0.41 4 1 0.02 -0.04 -0.02 0.21 -0.53 -0.02 0.00 0.00 0.01 5 1 -0.19 -0.26 0.41 -0.10 -0.13 0.23 0.18 0.25 -0.39 6 1 0.19 0.26 -0.41 -0.10 -0.13 0.23 0.18 0.25 -0.39 7 1 -0.02 0.04 0.02 0.21 -0.53 -0.02 0.00 0.00 0.01 8 1 -0.17 -0.22 -0.39 -0.10 -0.12 -0.24 -0.18 -0.22 -0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 22.50347 90.72536 90.72589 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.84891 0.95468 0.95468 Rotational constants (GHZ): 80.19834 19.89236 19.89224 Zero-point vibrational energy 197525.0 (Joules/Mol) 47.20962 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 451.36 1196.43 1198.12 1453.67 1776.46 (Kelvin) 1777.88 2061.32 2092.52 2204.11 2204.64 2212.03 2212.94 4384.38 4385.60 4457.82 4458.14 4492.96 4493.18 Zero-point correction= 0.075233 (Hartree/Particle) Thermal correction to Energy= 0.078702 Thermal correction to Enthalpy= 0.079647 Thermal correction to Gibbs Free Energy= 0.052123 Sum of electronic and zero-point Energies= -79.755184 Sum of electronic and thermal Energies= -79.751715 Sum of electronic and thermal Enthalpies= -79.750771 Sum of electronic and thermal Free Energies= -79.778295 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.386 9.988 57.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.855 Vibrational 47.609 4.026 1.940 Vibration 1 0.702 1.648 1.343 Q Log10(Q) Ln(Q) Total Bot 0.105973D-23 -23.974805 -55.204029 Total V=0 0.426622D+11 10.630043 24.476579 Vib (Bot) 0.335999D-34 -34.473662 -79.378541 Vib (Bot) 1 0.601456D+00 -0.220796 -0.508403 Vib (V=0) 0.135265D+01 0.131186 0.302068 Vib (V=0) 1 0.128214D+01 0.107937 0.248533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.487193D+04 3.687701 8.491246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201788 -0.000003469 0.000003842 2 6 0.000201787 0.000003462 -0.000003876 3 1 0.000059976 0.000007839 -0.000010351 4 1 0.000065562 0.000013113 0.000012310 5 1 0.000061828 -0.000012453 0.000000216 6 1 -0.000061839 0.000012367 0.000000642 7 1 -0.000065549 -0.000012456 -0.000012855 8 1 -0.000059977 -0.000008402 0.000010071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201788 RMS 0.000066527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056750 RMS 0.000038680 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 --- 0.00232 0.04646 0.04648 0.04868 0.04870 Eigenvalues --- 0.12416 0.12578 0.12605 0.12843 0.18074 Eigenvalues --- 0.18091 0.30710 0.33484 0.33495 0.33753 Eigenvalues --- 0.33757 0.34588 0.348141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 19.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032130 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89197 0.00001 0.00000 0.00034 0.00034 2.89231 R2 2.07158 -0.00003 0.00000 -0.00013 -0.00013 2.07145 R3 2.07159 -0.00004 0.00000 -0.00014 -0.00014 2.07144 R4 2.07158 -0.00003 0.00000 -0.00013 -0.00013 2.07145 R5 2.07158 -0.00003 0.00000 -0.00013 -0.00013 2.07145 R6 2.07159 -0.00004 0.00000 -0.00014 -0.00014 2.07144 R7 2.07158 -0.00003 0.00000 -0.00013 -0.00013 2.07145 A1 1.94380 -0.00005 0.00000 -0.00038 -0.00038 1.94342 A2 1.94389 -0.00006 0.00000 -0.00043 -0.00043 1.94347 A3 1.94380 -0.00005 0.00000 -0.00040 -0.00040 1.94340 A4 1.87631 0.00006 0.00000 0.00046 0.00046 1.87676 A5 1.87627 0.00005 0.00000 0.00042 0.00042 1.87669 A6 1.87631 0.00005 0.00000 0.00041 0.00041 1.87672 A7 1.94380 -0.00005 0.00000 -0.00040 -0.00040 1.94340 A8 1.94389 -0.00006 0.00000 -0.00043 -0.00043 1.94347 A9 1.94380 -0.00005 0.00000 -0.00038 -0.00038 1.94342 A10 1.87631 0.00005 0.00000 0.00041 0.00041 1.87672 A11 1.87627 0.00005 0.00000 0.00042 0.00042 1.87669 A12 1.87631 0.00006 0.00000 0.00046 0.00045 1.87676 D1 1.04738 0.00000 0.00000 -0.00012 -0.00012 1.04726 D2 -1.04706 0.00000 0.00000 -0.00007 -0.00007 -1.04713 D3 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14159 D4 -1.04705 0.00000 0.00000 -0.00015 -0.00015 -1.04720 D5 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D6 1.04727 0.00000 0.00000 -0.00014 -0.00014 1.04713 D7 -3.14148 0.00000 0.00000 -0.00011 -0.00011 3.14159 D8 1.04726 0.00000 0.00000 -0.00006 -0.00006 1.04720 D9 -1.04717 0.00000 0.00000 -0.00010 -0.00010 -1.04726 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.493911D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3716 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.3768 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 111.3717 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5045 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 107.5024 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 107.5048 -DE/DX = 0.0001 ! ! A7 A(1,2,6) 111.3717 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3768 -DE/DX = -0.0001 ! ! A9 A(1,2,8) 111.3716 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.5048 -DE/DX = 0.0001 ! ! A11 A(6,2,8) 107.5023 -DE/DX = 0.0001 ! ! A12 A(7,2,8) 107.5046 -DE/DX = 0.0001 ! ! D1 D(3,1,2,6) 60.0105 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -59.9919 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 180.0061 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -59.9915 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 180.0062 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 60.0041 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 180.0062 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 60.0038 -DE/DX = 0.0 ! ! 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 4 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:07:14 2010.