Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4008. 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 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------- Oxetane ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.76478 -0.00008 -0.75191 C -0.77303 -0.0001 0.69406 C 0.76819 -0.0001 0.75527 C 0.68085 0.00025 -0.7847 H -1.26732 -0.89261 1.1001 H -1.26725 0.89243 1.10013 H 1.21989 -0.89084 1.19915 H 1.21995 0.89036 1.19964 H 1.07826 0.893 -1.28552 H 1.07865 -0.89204 -1.28602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.764781 -0.000076 -0.751914 2 6 0 -0.773031 -0.000102 0.694064 3 6 0 0.768194 -0.000100 0.755269 4 6 0 0.680848 0.000251 -0.784695 5 1 0 -1.267319 -0.892609 1.100102 6 1 0 -1.267254 0.892434 1.100128 7 1 0 1.219892 -0.890837 1.199154 8 1 0 1.219953 0.890364 1.199638 9 1 0 1.078257 0.893003 -1.285521 10 1 0 1.078655 -0.892041 -1.286017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.446001 0.000000 3 C 2.149794 1.542439 0.000000 4 C 1.446001 2.073763 1.542440 0.000000 5 H 2.116394 1.098070 2.249176 2.853947 0.000000 6 H 2.116392 1.098074 2.249132 2.853709 1.785044 7 H 2.922165 2.240594 1.092921 2.240594 2.489182 8 H 2.922432 2.240651 1.092921 2.240651 3.061931 9 H 2.116392 2.853709 2.249132 1.098074 3.792273 10 H 2.116394 2.853947 2.249176 1.098070 3.346215 6 7 8 9 10 6 H 0.000000 7 H 3.061986 0.000000 8 H 2.489197 1.781202 0.000000 9 H 3.345556 3.061985 2.489197 0.000000 10 H 3.792272 2.489181 3.061930 1.785044 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 8 0 0.000001 -1.072504 -0.000107 2 6 0 1.036881 -0.064636 0.000073 3 6 0 0.000000 1.077290 -0.000068 4 6 0 -1.036881 -0.064638 0.000073 5 1 0 1.673108 -0.132410 -0.892329 6 1 0 1.672778 -0.132397 0.892715 7 1 0 -0.000002 1.710612 -0.890787 8 1 0 -0.000002 1.710944 0.890414 9 1 0 -1.672778 -0.132400 0.892715 10 1 0 -1.673108 -0.132413 -0.892329 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0628273 11.7355165 6.7080223 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000002004495 -2.026738942430 -0.000202821849 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000002004495 -2.026738942430 -0.000202821849 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000002004495 -2.026738942430 -0.000202821849 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000002004495 -2.026738942430 -0.000202821849 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.959421936822 -0.122143963375 0.000137058790 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 1.959421936822 -0.122143963375 0.000137058790 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 1.959421936822 -0.122143963375 0.000137058790 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.959421936822 -0.122143963375 0.000137058790 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000000000000 2.035782758997 -0.000129351856 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.000000000000 2.035782758997 -0.000129351856 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.000000000000 2.035782758997 -0.000129351856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000000000000 2.035782758997 -0.000129351856 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.959421632802 -0.122147963094 0.000137099833 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.959421632802 -0.122147963094 0.000137099833 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.959421632802 -0.122147963094 0.000137099833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.959421632802 -0.122147963094 0.000137099833 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 3.161715276613 -0.250218774094 -1.686257301514 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 3.161715276613 -0.250218774094 -1.686257301514 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.161091551248 -0.250194776153 1.686986742380 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.161091551248 -0.250194776153 1.686986742380 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.000004146861 3.232588187451 -1.683343930722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.000004146861 3.232588187451 -1.683343930722 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.000003927659 3.233215153931 1.682639240249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.000003927659 3.233215153931 1.682639240249 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -3.161092180443 -0.250199814653 1.686986225546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -3.161092180443 -0.250199814653 1.686986225546 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -3.161715116030 -0.250223432210 -1.686257241748 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -3.161715116030 -0.250223432210 -1.686257241748 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4191579. 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) = -193.105018491 A.U. after 12 cycles Convg = 0.4528D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.14D-15 Conv= 1.00D-12. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 33.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13242 -10.23138 -10.23138 -10.19176 -1.02998 Alpha occ. eigenvalues -- -0.74118 -0.68707 -0.56017 -0.49644 -0.48272 Alpha occ. eigenvalues -- -0.43466 -0.40150 -0.37372 -0.32936 -0.30230 Alpha occ. eigenvalues -- -0.24167 Alpha virt. eigenvalues -- 0.08811 0.09816 0.11347 0.13027 0.16845 Alpha virt. eigenvalues -- 0.17574 0.18583 0.23315 0.23962 0.31720 Alpha virt. eigenvalues -- 0.50322 0.51923 0.52334 0.54477 0.59182 Alpha virt. eigenvalues -- 0.63622 0.64860 0.73118 0.75609 0.80420 Alpha virt. eigenvalues -- 0.83764 0.85885 0.88814 0.90281 0.91952 Alpha virt. eigenvalues -- 0.93017 1.04997 1.09585 1.20343 1.28613 Alpha virt. eigenvalues -- 1.34912 1.36329 1.39545 1.75600 1.75975 Alpha virt. eigenvalues -- 1.78214 1.92573 1.93099 2.00114 2.00652 Alpha virt. eigenvalues -- 2.05929 2.10844 2.15057 2.24843 2.28756 Alpha virt. eigenvalues -- 2.30610 2.40755 2.58337 2.59860 2.64685 Alpha virt. eigenvalues -- 2.75043 2.97418 3.98402 4.13721 4.28806 Alpha virt. eigenvalues -- 4.54218 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13242 -10.23138 -10.23138 -10.19176 -1.02998 1 1 O 1S 0.99276 0.00000 -0.00013 0.00009 -0.18455 2 2S 0.02586 0.00000 -0.00013 0.00039 0.40168 3 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 4 2PY 0.00095 0.00000 0.00000 0.00009 0.12400 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S 0.01234 0.00001 0.00271 -0.00261 0.41023 7 3PX 0.00000 -0.00092 0.00000 0.00000 0.00000 8 3PY 0.00055 0.00000 -0.00042 -0.00079 0.07120 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4XX -0.00809 0.00000 -0.00054 0.00021 0.00240 11 4YY -0.00815 0.00000 -0.00077 0.00035 0.01082 12 4ZZ -0.00802 0.00000 0.00007 0.00024 -0.01253 13 4XY 0.00000 0.00044 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 -0.70011 0.70420 -0.00260 -0.07529 17 2S 0.00028 -0.03486 0.03472 -0.00048 0.14364 18 2PX -0.00020 0.00034 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0.00011 0.00004 -0.00013 0.00011 0.00011 69 9 H 1S -0.00115 0.00285 0.00005 0.00442 -0.00001 70 2S -0.00238 0.00261 0.00001 0.00124 -0.00002 71 10 H 1S -0.00115 0.00284 0.00005 0.00442 -0.00001 72 2S -0.00238 0.00261 0.00001 0.00124 -0.00002 61 62 63 64 65 61 5 H 1S 0.22008 62 2S 0.11758 0.17406 63 6 H 1S -0.00064 -0.01033 0.22008 64 2S -0.01033 -0.03750 0.11759 0.17409 65 7 H 1S -0.00001 -0.00098 0.00000 0.00028 0.21419 66 2S -0.00100 -0.00552 0.00030 0.00308 0.10713 67 8 H 1S 0.00000 0.00028 -0.00001 -0.00098 -0.00049 68 2S 0.00030 0.00308 -0.00100 -0.00552 -0.00694 69 9 H 1S 0.00000 -0.00003 0.00000 0.00005 0.00000 70 2S -0.00003 -0.00102 0.00005 0.00139 0.00028 71 10 H 1S 0.00000 0.00005 0.00000 -0.00003 -0.00001 72 2S 0.00005 0.00139 -0.00003 -0.00102 -0.00098 66 67 68 69 70 66 2S 0.13955 67 8 H 1S -0.00695 0.21419 68 2S -0.01900 0.10713 0.13955 69 9 H 1S 0.00030 -0.00001 -0.00100 0.22008 70 2S 0.00308 -0.00098 -0.00552 0.11759 0.17409 71 10 H 1S -0.00100 0.00000 0.00030 -0.00064 -0.01033 72 2S -0.00552 0.00028 0.00308 -0.01033 -0.03750 71 72 71 10 H 1S 0.22008 72 2S 0.11758 0.17406 Gross orbital populations: 1 1 1 O 1S 1.99250 2 2S 0.90186 3 2PX 0.78843 4 2PY 0.94725 5 2PZ 1.15244 6 3S 1.03936 7 3PX 0.40047 8 3PY 0.54816 9 3PZ 0.71436 10 4XX 0.00610 11 4YY -0.00014 12 4ZZ -0.01604 13 4XY 0.01363 14 4XZ 0.00270 15 4YZ 0.00429 16 2 C 1S 1.99192 17 2S 0.69629 18 2PX 0.67574 19 2PY 0.60524 20 2PZ 0.75022 21 3S 0.52726 22 3PX 0.19412 23 3PY 0.18409 24 3PZ 0.32367 25 4XX 0.00710 26 4YY -0.00624 27 4ZZ 0.00675 28 4XY 0.01793 29 4XZ 0.02028 30 4YZ 0.00545 31 3 C 1S 1.99204 32 2S 0.68179 33 2PX 0.66476 34 2PY 0.72035 35 2PZ 0.72838 36 3S 0.62726 37 3PX 0.27223 38 3PY 0.29122 39 3PZ 0.35214 40 4XX -0.01152 41 4YY 0.00436 42 4ZZ 0.00808 43 4XY 0.01043 44 4XZ 0.00247 45 4YZ 0.01279 46 4 C 1S 1.99192 47 2S 0.69629 48 2PX 0.67574 49 2PY 0.60524 50 2PZ 0.75022 51 3S 0.52726 52 3PX 0.19412 53 3PY 0.18409 54 3PZ 0.32367 55 4XX 0.00710 56 4YY -0.00624 57 4ZZ 0.00675 58 4XY 0.01793 59 4XZ 0.02028 60 4YZ 0.00545 61 5 H 1S 0.53681 62 2S 0.32689 63 6 H 1S 0.53681 64 2S 0.32690 65 7 H 1S 0.52954 66 2S 0.31713 67 8 H 1S 0.52954 68 2S 0.31714 69 9 H 1S 0.53681 70 2S 0.32690 71 10 H 1S 0.53681 72 2S 0.32689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.219539 0.257844 -0.089940 0.257844 -0.039858 -0.039864 2 C 0.257844 4.848401 0.354779 -0.148043 0.359822 0.359800 3 C -0.089940 0.354779 5.134898 0.354779 -0.030187 -0.030196 4 C 0.257844 -0.148043 0.354779 4.848402 0.006878 0.006870 5 H -0.039858 0.359822 -0.030187 0.006878 0.629303 -0.058798 6 H -0.039864 0.359800 -0.030196 0.006870 -0.058798 0.629347 7 H 0.004760 -0.023254 0.361506 -0.023254 -0.007511 0.003658 8 H 0.004761 -0.023252 0.361503 -0.023253 0.003655 -0.007507 9 H -0.039864 0.006870 -0.030196 0.359800 -0.001079 0.001483 10 H -0.039858 0.006878 -0.030187 0.359821 0.001479 -0.001079 7 8 9 10 1 O 0.004760 0.004761 -0.039864 -0.039858 2 C -0.023254 -0.023252 0.006870 0.006878 3 C 0.361506 0.361503 -0.030196 -0.030187 4 C -0.023254 -0.023253 0.359800 0.359821 5 H -0.007511 0.003655 -0.001079 0.001479 6 H 0.003658 -0.007507 0.001483 -0.001079 7 H 0.568001 -0.033380 0.003658 -0.007511 8 H -0.033380 0.568003 -0.007507 0.003655 9 H 0.003658 -0.007507 0.629347 -0.058798 10 H -0.007511 0.003655 -0.058798 0.629303 Mulliken atomic charges: 1 1 O -0.495366 2 C 0.000156 3 C -0.356759 4 C 0.000155 5 H 0.136296 6 H 0.136286 7 H 0.153328 8 H 0.153322 9 H 0.136286 10 H 0.136296 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.495366 2 C 0.272738 3 C -0.050109 4 C 0.272737 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.623435 2 C 0.476791 3 C 0.037413 4 C 0.476791 5 H -0.080279 6 H -0.080307 7 H -0.023193 8 H -0.023195 9 H -0.080307 10 H -0.080279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.623435 2 C 0.316205 3 C -0.008975 4 C 0.316205 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.4058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9780 Z= 0.0002 Tot= 1.9780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7922 YY= -27.4573 ZZ= -24.0658 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9796 YY= -2.6855 ZZ= 0.7059 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5020 ZZZ= -0.0005 XYY= 0.0000 XXY= -2.5573 XXZ= -0.0009 XZZ= 0.0000 YZZ= -0.2864 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.7767 YYYY= -126.7020 ZZZZ= -43.4527 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0011 ZZZX= 0.0000 ZZZY= -0.0005 XXYY= -43.8174 XXZZ= -28.2685 YYZZ= -26.7922 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.279022557113D+02 E-N=-7.058719054181D+02 KE= 1.913523541512D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13242 29.02849 2 (A)--O -10.23138 15.88678 3 (A)--O -10.23138 15.88580 4 (A)--O -10.19176 15.88359 5 (A)--O -1.02998 2.30425 6 (A)--O -0.74118 1.72232 7 (A)--O -0.68707 1.50190 8 (A)--O -0.56017 1.42792 9 (A)--O -0.49644 0.98826 10 (A)--O -0.48272 1.38669 11 (A)--O -0.43466 1.73763 12 (A)--O -0.40150 1.03200 13 (A)--O -0.37372 1.20541 14 (A)--O -0.32936 1.42803 15 (A)--O -0.30230 2.13653 16 (A)--O -0.24167 2.12059 17 (A)--V 0.08811 1.44120 18 (A)--V 0.09816 1.15855 19 (A)--V 0.11347 0.93291 20 (A)--V 0.13027 1.47811 21 (A)--V 0.16845 1.24269 22 (A)--V 0.17574 1.29983 23 (A)--V 0.18583 1.00616 24 (A)--V 0.23315 2.06319 25 (A)--V 0.23962 1.09527 26 (A)--V 0.31720 1.63238 27 (A)--V 0.50322 2.05884 28 (A)--V 0.51923 1.81867 29 (A)--V 0.52334 1.67279 30 (A)--V 0.54477 1.71435 31 (A)--V 0.59182 2.50694 32 (A)--V 0.63622 2.98656 33 (A)--V 0.64860 2.44464 34 (A)--V 0.73118 2.16252 35 (A)--V 0.75609 1.73264 36 (A)--V 0.80420 2.57800 37 (A)--V 0.83764 2.63353 38 (A)--V 0.85885 2.59783 39 (A)--V 0.88814 2.99166 40 (A)--V 0.90281 2.76859 41 (A)--V 0.91952 2.57276 42 (A)--V 0.93017 2.73749 43 (A)--V 1.04997 2.45647 44 (A)--V 1.09585 2.72423 45 (A)--V 1.20343 2.53407 46 (A)--V 1.28613 2.67741 47 (A)--V 1.34912 2.45459 48 (A)--V 1.36329 2.37137 49 (A)--V 1.39545 2.68838 50 (A)--V 1.75600 3.25346 51 (A)--V 1.75975 3.01036 52 (A)--V 1.78214 2.79594 53 (A)--V 1.92573 3.27975 54 (A)--V 1.93099 3.10588 55 (A)--V 2.00114 3.46234 56 (A)--V 2.00652 3.39494 57 (A)--V 2.05929 3.32526 58 (A)--V 2.10844 4.10243 59 (A)--V 2.15057 3.54307 60 (A)--V 2.24843 3.57139 61 (A)--V 2.28756 3.57576 62 (A)--V 2.30610 3.54092 63 (A)--V 2.40755 4.09578 64 (A)--V 2.58337 4.27783 65 (A)--V 2.59860 3.98894 66 (A)--V 2.64685 4.08054 67 (A)--V 2.75043 4.46433 68 (A)--V 2.97418 4.65312 69 (A)--V 3.98402 10.67014 70 (A)--V 4.13721 10.12101 71 (A)--V 4.28806 10.19860 72 (A)--V 4.54218 10.64442 Total kinetic energy from orbitals= 1.913523541512D+02 Exact polarizability: 37.721 0.000 30.017 0.000 0.000 31.339 Approx polarizability: 47.282 0.000 40.880 0.000 0.001 42.251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018709 0.000000243 -0.000018427 2 6 -0.000215737 0.000000636 -0.000034479 3 6 0.000271693 -0.000001151 0.000266022 4 6 -0.000038013 0.000000655 -0.000214543 5 1 0.000064715 -0.000017145 -0.000059435 6 1 0.000064337 0.000016874 -0.000059332 7 1 -0.000005514 -0.000010322 -0.000005224 8 1 -0.000006018 0.000010543 -0.000005719 9 1 -0.000058340 0.000016865 0.000065398 10 1 -0.000058414 -0.000017196 0.000065739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271693 RMS 0.000095355 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000019( 1) 0.000000( 11) -0.000018( 21) 2 C -0.000216( 2) 0.000001( 12) -0.000034( 22) 3 C 0.000272( 3) -0.000001( 13) 0.000266( 23) 4 C -0.000038( 4) 0.000001( 14) -0.000215( 24) 5 H 0.000065( 5) -0.000017( 15) -0.000059( 25) 6 H 0.000064( 6) 0.000017( 16) -0.000059( 26) 7 H -0.000006( 7) -0.000010( 17) -0.000005( 27) 8 H -0.000006( 8) 0.000011( 18) -0.000006( 28) 9 H -0.000058( 9) 0.000017( 19) 0.000065( 29) 10 H -0.000058( 10) -0.000017( 20) 0.000066( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000271693 RMS 0.000095355 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 127.9022557289 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= 4191529. SCF Done: E(RB+HF-LYP) = -193.105085843 A.U. after 8 cycles Convg = 0.5740D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 33.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13243 -10.23360 -10.22918 -10.19177 -1.03000 Alpha occ. eigenvalues -- -0.74121 -0.68709 -0.56016 -0.49650 -0.48274 Alpha occ. eigenvalues -- -0.43467 -0.40154 -0.37367 -0.32936 -0.30230 Alpha occ. eigenvalues -- -0.24167 Alpha virt. eigenvalues -- 0.08802 0.09794 0.11334 0.13028 0.16808 Alpha virt. eigenvalues -- 0.17633 0.18575 0.23318 0.23982 0.31718 Alpha virt. eigenvalues -- 0.50309 0.51913 0.52332 0.54490 0.59184 Alpha virt. eigenvalues -- 0.63625 0.64863 0.73117 0.75609 0.80400 Alpha virt. eigenvalues -- 0.83764 0.85895 0.88823 0.90230 0.91986 Alpha virt. eigenvalues -- 0.93031 1.04997 1.09586 1.20342 1.28612 Alpha virt. eigenvalues -- 1.34911 1.36329 1.39545 1.75599 1.75974 Alpha virt. eigenvalues -- 1.78213 1.92568 1.93102 2.00108 2.00656 Alpha virt. eigenvalues -- 2.05928 2.10841 2.15060 2.24842 2.28753 Alpha virt. eigenvalues -- 2.30612 2.40754 2.58336 2.59860 2.64684 Alpha virt. eigenvalues -- 2.75042 2.97418 3.98401 4.13719 4.28806 Alpha virt. eigenvalues -- 4.54219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.219547 0.259735 -0.089928 0.255886 -0.040216 -0.040222 2 C 0.259735 4.851567 0.354211 -0.148033 0.357100 0.357078 3 C -0.089928 0.354211 5.135051 0.355144 -0.029913 -0.029922 4 C 0.255886 -0.148033 0.355144 4.845786 0.006973 0.006965 5 H -0.040216 0.357100 -0.029913 0.006973 0.640890 -0.061005 6 H -0.040222 0.357078 -0.029922 0.006965 -0.061005 0.640931 7 H 0.004760 -0.023505 0.361506 -0.023004 -0.007640 0.003728 8 H 0.004761 -0.023503 0.361504 -0.023002 0.003725 -0.007636 9 H -0.039506 0.006776 -0.030453 0.362368 -0.001079 0.001483 10 H -0.039499 0.006784 -0.030443 0.362389 0.001479 -0.001079 7 8 9 10 1 O 0.004760 0.004761 -0.039506 -0.039499 2 C -0.023505 -0.023503 0.006776 0.006784 3 C 0.361506 0.361504 -0.030453 -0.030443 4 C -0.023004 -0.023002 0.362368 0.362389 5 H -0.007640 0.003725 -0.001079 0.001479 6 H 0.003728 -0.007636 0.001483 -0.001079 7 H 0.567995 -0.033382 0.003590 -0.007386 8 H -0.033382 0.567997 -0.007381 0.003587 9 H 0.003590 -0.007381 0.617993 -0.056645 10 H -0.007386 0.003587 -0.056645 0.617946 Mulliken atomic charges: 1 1 O -0.495319 2 C 0.001790 3 C -0.356755 4 C -0.001472 5 H 0.129687 6 H 0.129680 7 H 0.153338 8 H 0.153332 9 H 0.142854 10 H 0.142866 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.495319 2 C 0.261157 3 C -0.050085 4 C 0.284248 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.623401 2 C 0.479166 3 C 0.037374 4 C 0.474398 5 H -0.087306 6 H -0.087332 7 H -0.023161 8 H -0.023162 9 H -0.073303 10 H -0.073272 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.623401 2 C 0.304528 3 C -0.008950 4 C 0.327823 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.4069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1812 Y= 1.9780 Z= 0.0002 Tot= 1.9862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7935 YY= -27.4570 ZZ= -24.0663 XY= 0.0088 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9788 YY= -2.6848 ZZ= 0.7060 XY= 0.0088 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8011 YYY= 0.5021 ZZZ= -0.0005 XYY= -0.1433 XXY= -2.5570 XXZ= -0.0009 XZZ= -0.2200 YZZ= -0.2862 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.7868 YYYY= -126.7011 ZZZZ= -43.4548 XXXY= 0.0858 XXXZ= 0.0001 YYYX= -0.0282 YYYZ= 0.0011 ZZZX= -0.0001 ZZZY= -0.0005 XXYY= -43.8184 XXZZ= -28.2715 YYZZ= -26.7922 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0247 N-N= 1.279022557289D+02 E-N=-7.058717343584D+02 KE= 1.913523601193D+02 Exact polarizability: 37.722 0.004 30.018 0.000 0.000 31.339 Approx polarizability: 47.287 0.065 40.881 0.000 0.001 42.254 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001780531 -0.000028352 0.000000241 2 6 -0.001216849 -0.000776492 0.000000519 3 6 0.000153073 0.000383996 -0.000001141 4 6 -0.001465279 0.000421635 0.000000765 5 1 0.000148485 0.000013087 -0.000289780 6 1 0.000148699 0.000012937 0.000289519 7 1 -0.000078622 -0.000007978 -0.000011251 8 1 -0.000078629 -0.000008684 0.000011471 9 1 0.000304090 -0.000005192 -0.000246356 10 1 0.000304499 -0.000004957 0.000246012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780531 RMS 0.000525419 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 127.9022556937 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= 4191529. SCF Done: E(RB+HF-LYP) = -193.105085840 A.U. after 8 cycles Convg = 0.5742D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 33.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13243 -10.23360 -10.22918 -10.19177 -1.03000 Alpha occ. eigenvalues -- -0.74121 -0.68710 -0.56016 -0.49650 -0.48274 Alpha occ. eigenvalues -- -0.43467 -0.40154 -0.37367 -0.32936 -0.30230 Alpha occ. eigenvalues -- -0.24167 Alpha virt. eigenvalues -- 0.08802 0.09794 0.11334 0.13028 0.16808 Alpha virt. eigenvalues -- 0.17633 0.18575 0.23318 0.23982 0.31718 Alpha virt. eigenvalues -- 0.50309 0.51913 0.52332 0.54490 0.59184 Alpha virt. eigenvalues -- 0.63625 0.64863 0.73117 0.75609 0.80400 Alpha virt. eigenvalues -- 0.83764 0.85895 0.88823 0.90230 0.91986 Alpha virt. eigenvalues -- 0.93031 1.04997 1.09586 1.20342 1.28612 Alpha virt. eigenvalues -- 1.34911 1.36329 1.39545 1.75599 1.75974 Alpha virt. eigenvalues -- 1.78213 1.92568 1.93102 2.00108 2.00656 Alpha virt. eigenvalues -- 2.05928 2.10841 2.15060 2.24842 2.28753 Alpha virt. eigenvalues -- 2.30612 2.40754 2.58336 2.59860 2.64684 Alpha virt. eigenvalues -- 2.75042 2.97418 3.98401 4.13719 4.28806 Alpha virt. eigenvalues -- 4.54219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.219547 0.255887 -0.089928 0.259735 -0.039499 -0.039506 2 C 0.255887 4.845786 0.355144 -0.148033 0.362390 0.362368 3 C -0.089928 0.355144 5.135051 0.354211 -0.030444 -0.030453 4 C 0.259735 -0.148033 0.354211 4.851568 0.006784 0.006776 5 H -0.039499 0.362390 -0.030444 0.006784 0.617946 -0.056644 6 H -0.039506 0.362368 -0.030453 0.006776 -0.056644 0.617993 7 H 0.004760 -0.023004 0.361506 -0.023505 -0.007386 0.003590 8 H 0.004761 -0.023002 0.361504 -0.023504 0.003587 -0.007381 9 H -0.040222 0.006965 -0.029922 0.357078 -0.001079 0.001483 10 H -0.040216 0.006973 -0.029913 0.357100 0.001479 -0.001079 7 8 9 10 1 O 0.004760 0.004761 -0.040222 -0.040216 2 C -0.023004 -0.023002 0.006965 0.006973 3 C 0.361506 0.361504 -0.029922 -0.029913 4 C -0.023505 -0.023504 0.357078 0.357100 5 H -0.007386 0.003587 -0.001079 0.001479 6 H 0.003590 -0.007381 0.001483 -0.001079 7 H 0.567995 -0.033382 0.003728 -0.007640 8 H -0.033382 0.567997 -0.007636 0.003725 9 H 0.003728 -0.007636 0.640931 -0.061005 10 H -0.007640 0.003725 -0.061005 0.640891 Mulliken atomic charges: 1 1 O -0.495319 2 C -0.001472 3 C -0.356755 4 C 0.001790 5 H 0.142866 6 H 0.142854 7 H 0.153338 8 H 0.153332 9 H 0.129679 10 H 0.129687 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.495319 2 C 0.284248 3 C -0.050085 4 C 0.261156 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.623401 2 C 0.474398 3 C 0.037374 4 C 0.479166 5 H -0.073272 6 H -0.073302 7 H -0.023161 8 H -0.023163 9 H -0.087332 10 H -0.087306 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.623401 2 C 0.327824 3 C -0.008950 4 C 0.304527 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.4069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1812 Y= 1.9780 Z= 0.0002 Tot= 1.9862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7935 YY= -27.4570 ZZ= -24.0663 XY= -0.0088 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9788 YY= -2.6848 ZZ= 0.7060 XY= -0.0088 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8011 YYY= 0.5021 ZZZ= -0.0005 XYY= 0.1433 XXY= -2.5570 XXZ= -0.0009 XZZ= 0.2200 YZZ= -0.2862 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.7868 YYYY= -126.7011 ZZZZ= -43.4548 XXXY= -0.0859 XXXZ= -0.0001 YYYX= 0.0282 YYYZ= 0.0011 ZZZX= 0.0001 ZZZY= -0.0005 XXYY= -43.8184 XXZZ= -28.2715 YYZZ= -26.7922 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= -0.0247 N-N= 1.279022556937D+02 E-N=-7.058717342331D+02 KE= 1.913523601291D+02 Exact polarizability: 37.722 -0.004 30.018 0.000 0.000 31.339 Approx polarizability: 47.287 -0.065 40.881 0.000 0.001 42.254 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001780577 -0.000028352 0.000000241 2 6 0.001465606 0.000421143 0.000000789 3 6 -0.000154642 0.000383994 -0.000001141 4 6 0.001217175 -0.000775999 0.000000495 5 1 -0.000304415 -0.000004915 0.000246033 6 1 -0.000303975 -0.000005160 -0.000246377 7 1 0.000078906 -0.000007976 -0.000011252 8 1 0.000078908 -0.000008683 0.000011472 9 1 -0.000148585 0.000012904 0.000289540 10 1 -0.000148402 0.000013044 -0.000289801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780577 RMS 0.000525457 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 127.9022557113 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= 4191529. SCF Done: E(RB+HF-LYP) = -193.103601567 A.U. after 8 cycles Convg = 0.8072D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13157 -10.23176 -10.23175 -10.19441 -1.02947 Alpha occ. eigenvalues -- -0.74284 -0.68717 -0.56127 -0.49738 -0.48369 Alpha occ. eigenvalues -- -0.43467 -0.40169 -0.37592 -0.33034 -0.30209 Alpha occ. eigenvalues -- -0.24085 Alpha virt. eigenvalues -- 0.08769 0.09607 0.11103 0.12930 0.16587 Alpha virt. eigenvalues -- 0.17523 0.18592 0.23271 0.23701 0.31591 Alpha virt. eigenvalues -- 0.50242 0.51687 0.52196 0.54471 0.59169 Alpha virt. eigenvalues -- 0.63479 0.64659 0.73085 0.75570 0.80356 Alpha virt. eigenvalues -- 0.83752 0.85548 0.88825 0.90270 0.91940 Alpha virt. eigenvalues -- 0.92731 1.05130 1.09636 1.20277 1.28732 Alpha virt. eigenvalues -- 1.34877 1.36243 1.39629 1.75487 1.75942 Alpha virt. eigenvalues -- 1.78226 1.92462 1.92952 1.99943 2.00633 Alpha virt. eigenvalues -- 2.05832 2.10832 2.15030 2.24813 2.28711 Alpha virt. eigenvalues -- 2.30652 2.40628 2.58220 2.59771 2.64687 Alpha virt. eigenvalues -- 2.75081 2.97457 3.98524 4.13576 4.28772 Alpha virt. eigenvalues -- 4.54082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.210868 0.258948 -0.090239 0.258947 -0.039774 -0.039780 2 C 0.258948 4.845028 0.353320 -0.146685 0.359902 0.359879 3 C -0.090239 0.353320 5.144848 0.353320 -0.030482 -0.030492 4 C 0.258947 -0.146685 0.353320 4.845028 0.006823 0.006815 5 H -0.039774 0.359902 -0.030482 0.006823 0.628693 -0.058800 6 H -0.039780 0.359879 -0.030492 0.006815 -0.058800 0.628738 7 H 0.004794 -0.022963 0.359137 -0.022963 -0.007607 0.003714 8 H 0.004795 -0.022961 0.359134 -0.022962 0.003711 -0.007603 9 H -0.039780 0.006815 -0.030492 0.359879 -0.001086 0.001509 10 H -0.039774 0.006823 -0.030482 0.359901 0.001504 -0.001086 7 8 9 10 1 O 0.004794 0.004795 -0.039780 -0.039774 2 C -0.022963 -0.022961 0.006815 0.006823 3 C 0.359137 0.359134 -0.030492 -0.030482 4 C -0.022963 -0.022962 0.359879 0.359901 5 H -0.007607 0.003711 -0.001086 0.001504 6 H 0.003714 -0.007603 0.001509 -0.001086 7 H 0.577381 -0.034776 0.003714 -0.007607 8 H -0.034776 0.577387 -0.007603 0.003711 9 H 0.003714 -0.007603 0.628738 -0.058800 10 H -0.007607 0.003711 -0.058800 0.628693 Mulliken atomic charges: 1 1 O -0.489005 2 C 0.001895 3 C -0.357571 4 C 0.001895 5 H 0.137116 6 H 0.137106 7 H 0.147176 8 H 0.147167 9 H 0.137106 10 H 0.137116 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.489005 2 C 0.276117 3 C -0.063228 4 C 0.276116 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.615106 2 C 0.476880 3 C 0.037188 4 C 0.476880 5 H -0.079401 6 H -0.079430 7 H -0.029088 8 H -0.029092 9 H -0.079430 10 H -0.079402 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.615106 2 C 0.318049 3 C -0.020991 4 C 0.318048 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8336 Z= 0.0002 Tot= 1.8336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7608 YY= -27.5552 ZZ= -24.0886 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0407 YY= -2.7537 ZZ= 0.7129 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0389 ZZZ= -0.0004 XYY= 0.0000 XXY= -2.6948 XXZ= -0.0009 XZZ= 0.0000 YZZ= -0.4125 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.5908 YYYY= -127.4084 ZZZZ= -43.5344 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0010 ZZZX= 0.0000 ZZZY= -0.0004 XXYY= -43.8383 XXZZ= -28.2305 YYZZ= -26.9727 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.279022557113D+02 E-N=-7.058506893638D+02 KE= 1.913517648812D+02 Exact polarizability: 37.725 0.000 30.110 0.000 0.000 31.385 Approx polarizability: 47.306 0.000 41.030 0.000 0.001 42.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000023 0.001133568 0.000000236 2 6 -0.000055864 -0.000796819 0.000000660 3 6 -0.000000783 0.000291435 -0.000001215 4 6 0.000056191 -0.000796326 0.000000636 5 1 -0.000106763 -0.000006047 0.000012029 6 1 -0.000106412 -0.000006189 -0.000012314 7 1 0.000000141 0.000096625 -0.000231217 8 1 0.000000139 0.000096064 0.000231472 9 1 0.000106528 -0.000006221 -0.000012294 10 1 0.000106847 -0.000006089 0.000012008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133568 RMS 0.000306435 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 127.9022557113 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= 4191529. SCF Done: E(RB+HF-LYP) = -193.106542607 A.U. after 8 cycles Convg = 0.8332D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 32.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13329 -10.23102 -10.23101 -10.18912 -1.03051 Alpha occ. eigenvalues -- -0.73956 -0.68698 -0.55909 -0.49555 -0.48177 Alpha occ. eigenvalues -- -0.43468 -0.40133 -0.37150 -0.32838 -0.30248 Alpha occ. eigenvalues -- -0.24249 Alpha virt. eigenvalues -- 0.08841 0.10016 0.11581 0.13119 0.17118 Alpha virt. eigenvalues -- 0.17626 0.18573 0.23359 0.24231 0.31847 Alpha virt. eigenvalues -- 0.50398 0.52156 0.52471 0.54483 0.59191 Alpha virt. eigenvalues -- 0.63770 0.65065 0.73150 0.75647 0.80477 Alpha virt. eigenvalues -- 0.83776 0.86218 0.88811 0.90291 0.91921 Alpha virt. eigenvalues -- 0.93340 1.04870 1.09532 1.20408 1.28493 Alpha virt. eigenvalues -- 1.34946 1.36416 1.39462 1.75712 1.76008 Alpha virt. eigenvalues -- 1.78200 1.92682 1.93245 2.00284 2.00670 Alpha virt. eigenvalues -- 2.06024 2.10855 2.15083 2.24872 2.28799 Alpha virt. eigenvalues -- 2.30568 2.40882 2.58452 2.59949 2.64682 Alpha virt. eigenvalues -- 2.75004 2.97379 3.98280 4.13864 4.28839 Alpha virt. eigenvalues -- 4.54355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.228295 0.256679 -0.089617 0.256679 -0.039942 -0.039948 2 C 0.256679 4.852004 0.356044 -0.149377 0.359736 0.359715 3 C -0.089617 0.356044 5.125546 0.356044 -0.029891 -0.029901 4 C 0.256679 -0.149377 0.356044 4.852004 0.006934 0.006926 5 H -0.039942 0.359736 -0.029891 0.006934 0.629912 -0.058800 6 H -0.039948 0.359715 -0.029901 0.006926 -0.058800 0.629955 7 H 0.004726 -0.023533 0.363738 -0.023533 -0.007417 0.003603 8 H 0.004727 -0.023531 0.363737 -0.023531 0.003600 -0.007413 9 H -0.039948 0.006926 -0.029901 0.359715 -0.001072 0.001458 10 H -0.039942 0.006934 -0.029891 0.359736 0.001454 -0.001072 7 8 9 10 1 O 0.004726 0.004727 -0.039948 -0.039942 2 C -0.023533 -0.023531 0.006926 0.006934 3 C 0.363738 0.363737 -0.029901 -0.029891 4 C -0.023533 -0.023531 0.359715 0.359736 5 H -0.007417 0.003600 -0.001072 0.001454 6 H 0.003603 -0.007413 0.001458 -0.001072 7 H 0.558798 -0.032012 0.003603 -0.007417 8 H -0.032012 0.558796 -0.007413 0.003600 9 H 0.003603 -0.007413 0.629955 -0.058800 10 H -0.007417 0.003600 -0.058800 0.629912 Mulliken atomic charges: 1 1 O -0.501710 2 C -0.001596 3 C -0.355909 4 C -0.001596 5 H 0.135487 6 H 0.135478 7 H 0.159442 8 H 0.159439 9 H 0.135477 10 H 0.135487 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.501710 2 C 0.269369 3 C -0.037027 4 C 0.269368 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.631744 2 C 0.476610 3 C 0.037610 4 C 0.476609 5 H -0.081104 6 H -0.081132 7 H -0.017306 8 H -0.017305 9 H -0.081133 10 H -0.081105 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.631744 2 C 0.314373 3 C 0.002999 4 C 0.314372 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.3406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.1219 Z= 0.0002 Tot= 2.1219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8236 YY= -27.3606 ZZ= -24.0434 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9190 YY= -2.6180 ZZ= 0.6991 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0397 ZZZ= -0.0005 XYY= 0.0000 XXY= -2.4200 XXZ= -0.0009 XZZ= 0.0000 YZZ= -0.1614 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.9629 YYYY= -126.0052 ZZZZ= -43.3728 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0011 ZZZX= 0.0000 ZZZY= -0.0005 XXYY= -43.7978 XXZZ= -28.3065 YYZZ= -26.6142 XXYZ= 0.0004 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.279022557113D+02 E-N=-7.058929700528D+02 KE= 1.913529501787D+02 Exact polarizability: 37.716 0.000 29.926 0.000 0.000 31.292 Approx polarizability: 47.259 0.000 40.735 0.000 0.001 42.186 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000023 -0.001211816 0.000000246 2 6 0.000315959 0.000436977 0.000000646 3 6 -0.000000786 0.000470982 -0.000001070 4 6 -0.000315632 0.000437468 0.000000622 5 1 -0.000068671 0.000014004 -0.000048929 6 1 -0.000068359 0.000013750 0.000048613 7 1 0.000000143 -0.000094101 0.000202978 8 1 0.000000141 -0.000094943 -0.000202790 9 1 0.000068473 0.000013718 0.000048634 10 1 0.000068754 0.000013961 -0.000048951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211816 RMS 0.000282925 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 127.9022557113 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= 4191529. SCF Done: E(RB+HF-LYP) = -193.105074296 A.U. after 8 cycles Convg = 0.4419D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 8.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13243 -10.23139 -10.23139 -10.19177 -1.02999 Alpha occ. eigenvalues -- -0.74119 -0.68708 -0.56019 -0.49647 -0.48271 Alpha occ. eigenvalues -- -0.43468 -0.40151 -0.37373 -0.32937 -0.30230 Alpha occ. eigenvalues -- -0.24168 Alpha virt. eigenvalues -- 0.08805 0.09784 0.11383 0.13018 0.16832 Alpha virt. eigenvalues -- 0.17542 0.18622 0.23314 0.23973 0.31720 Alpha virt. eigenvalues -- 0.50321 0.51919 0.52337 0.54476 0.59182 Alpha virt. eigenvalues -- 0.63621 0.64859 0.73118 0.75608 0.80418 Alpha virt. eigenvalues -- 0.83760 0.85880 0.88809 0.90285 0.91955 Alpha virt. eigenvalues -- 0.93022 1.04997 1.09585 1.20342 1.28612 Alpha virt. eigenvalues -- 1.34911 1.36329 1.39545 1.75599 1.75972 Alpha virt. eigenvalues -- 1.78215 1.92572 1.93098 2.00114 2.00651 Alpha virt. eigenvalues -- 2.05928 2.10843 2.15056 2.24842 2.28755 Alpha virt. eigenvalues -- 2.30609 2.40754 2.58336 2.59859 2.64684 Alpha virt. eigenvalues -- 2.75042 2.97417 3.98402 4.13720 4.28805 Alpha virt. eigenvalues -- 4.54218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.219528 0.257847 -0.089937 0.257847 -0.039269 -0.040459 2 C 0.257847 4.848518 0.354784 -0.148042 0.362348 0.357128 3 C -0.089937 0.354784 5.134981 0.354784 -0.029551 -0.030839 4 C 0.257847 -0.148042 0.354784 4.848518 0.006777 0.006971 5 H -0.039269 0.362348 -0.029551 0.006777 0.618167 -0.058795 6 H -0.040459 0.357128 -0.030839 0.006971 -0.058795 0.640675 7 H 0.004649 -0.022680 0.362991 -0.022680 -0.007335 0.003664 8 H 0.004873 -0.023834 0.359900 -0.023834 0.003649 -0.007688 9 H -0.040459 0.006971 -0.030839 0.357128 -0.001079 0.001512 10 H -0.039269 0.006777 -0.029551 0.362348 0.001451 -0.001079 7 8 9 10 1 O 0.004649 0.004873 -0.040459 -0.039269 2 C -0.022680 -0.023834 0.006971 0.006777 3 C 0.362991 0.359900 -0.030839 -0.029551 4 C -0.022680 -0.023834 0.357128 0.362348 5 H -0.007335 0.003649 -0.001079 0.001451 6 H 0.003664 -0.007688 0.001512 -0.001079 7 H 0.557875 -0.033377 0.003664 -0.007335 8 H -0.033377 0.578294 -0.007688 0.003649 9 H 0.003664 -0.007688 0.640675 -0.058795 10 H -0.007335 0.003649 -0.058795 0.618167 Mulliken atomic charges: 1 1 O -0.495353 2 C 0.000182 3 C -0.356723 4 C 0.000182 5 H 0.143636 6 H 0.128910 7 H 0.160564 8 H 0.146055 9 H 0.128910 10 H 0.143636 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.495353 2 C 0.272728 3 C -0.050104 4 C 0.272728 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.623429 2 C 0.476791 3 C 0.037403 4 C 0.476791 5 H -0.073965 6 H -0.086626 7 H -0.017790 8 H -0.028584 9 H -0.086626 10 H -0.073965 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.623429 2 C 0.316200 3 C -0.008972 4 C 0.316200 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.4070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9779 Z= -0.1503 Tot= 1.9836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7929 YY= -27.4575 ZZ= -24.0666 XY= 0.0000 XZ= 0.0000 YZ= -0.0559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9794 YY= -2.6852 ZZ= 0.7057 XY= 0.0000 XZ= 0.0000 YZ= -0.0559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5011 ZZZ= -0.3367 XYY= 0.0000 XXY= -2.5572 XXZ= -0.3314 XZZ= 0.0000 YZZ= -0.2868 YYZ= -0.1989 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.7823 YYYY= -126.7042 ZZZZ= -43.4562 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2933 ZZZX= 0.0000 ZZZY= -0.1395 XXYY= -43.8181 XXZZ= -28.2711 YYZZ= -26.7934 XXYZ= 0.0241 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.279022557113D+02 E-N=-7.058716896109D+02 KE= 1.913523363314D+02 Exact polarizability: 37.721 0.000 30.018 0.000 0.047 31.339 Approx polarizability: 47.284 0.000 40.881 0.000 0.082 42.254 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000023 -0.000023505 0.000581363 2 6 0.000119341 -0.000178745 -0.000744054 3 6 -0.000000785 0.000374451 -0.000277169 4 6 -0.000119014 -0.000178253 -0.000744078 5 1 -0.000257567 0.000011871 0.000212635 6 1 0.000090356 -0.000004236 0.000264481 7 1 0.000000143 -0.000143828 0.000096771 8 1 0.000000139 0.000134683 0.000132935 9 1 -0.000090241 -0.000004268 0.000264502 10 1 0.000257651 0.000011828 0.000212614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744078 RMS 0.000270833 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9022557113 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 127.9022557113 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= 4191529. SCF Done: E(RB+HF-LYP) = -193.105074593 A.U. after 8 cycles Convg = 0.4441D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 33.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13243 -10.23139 -10.23139 -10.19177 -1.02999 Alpha occ. eigenvalues -- -0.74119 -0.68708 -0.56018 -0.49647 -0.48271 Alpha occ. eigenvalues -- -0.43468 -0.40151 -0.37373 -0.32937 -0.30230 Alpha occ. eigenvalues -- -0.24168 Alpha virt. eigenvalues -- 0.08805 0.09784 0.11383 0.13018 0.16832 Alpha virt. eigenvalues -- 0.17542 0.18622 0.23314 0.23973 0.31720 Alpha virt. eigenvalues -- 0.50321 0.51919 0.52337 0.54476 0.59182 Alpha virt. eigenvalues -- 0.63621 0.64859 0.73118 0.75608 0.80418 Alpha virt. eigenvalues -- 0.83760 0.85880 0.88810 0.90285 0.91955 Alpha virt. eigenvalues -- 0.93022 1.04997 1.09585 1.20342 1.28612 Alpha virt. eigenvalues -- 1.34911 1.36329 1.39545 1.75599 1.75973 Alpha virt. eigenvalues -- 1.78215 1.92572 1.93098 2.00114 2.00651 Alpha virt. eigenvalues -- 2.05928 2.10843 2.15056 2.24842 2.28755 Alpha virt. eigenvalues -- 2.30609 2.40754 2.58336 2.59859 2.64684 Alpha virt. eigenvalues -- 2.75042 2.97417 3.98402 4.13720 4.28805 Alpha virt. eigenvalues -- 4.54218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.219532 0.257847 -0.089938 0.257847 -0.040452 -0.039276 2 C 0.257847 4.848515 0.354784 -0.148041 0.357151 0.362328 3 C -0.089938 0.354784 5.134981 0.354784 -0.030830 -0.029560 4 C 0.257847 -0.148041 0.354784 4.848516 0.006979 0.006769 5 H -0.040452 0.357151 -0.030830 0.006979 0.640627 -0.058794 6 H -0.039276 0.362328 -0.029560 0.006769 -0.058794 0.618206 7 H 0.004873 -0.023836 0.359902 -0.023836 -0.007693 0.003652 8 H 0.004650 -0.022679 0.362988 -0.022679 0.003661 -0.007330 9 H -0.039275 0.006769 -0.029560 0.362328 -0.001079 0.001455 10 H -0.040452 0.006979 -0.030830 0.357151 0.001507 -0.001079 7 8 9 10 1 O 0.004873 0.004650 -0.039275 -0.040452 2 C -0.023836 -0.022679 0.006769 0.006979 3 C 0.359902 0.362988 -0.029560 -0.030830 4 C -0.023836 -0.022679 0.362328 0.357151 5 H -0.007693 0.003661 -0.001079 0.001507 6 H 0.003652 -0.007330 0.001455 -0.001079 7 H 0.578295 -0.033377 0.003652 -0.007693 8 H -0.033377 0.557880 -0.007330 0.003661 9 H 0.003652 -0.007330 0.618207 -0.058794 10 H -0.007693 0.003661 -0.058794 0.640628 Mulliken atomic charges: 1 1 O -0.495355 2 C 0.000181 3 C -0.356722 4 C 0.000181 5 H 0.128922 6 H 0.143628 7 H 0.146059 8 H 0.160555 9 H 0.143628 10 H 0.128922 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.495355 2 C 0.272731 3 C -0.050107 4 C 0.272731 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.623431 2 C 0.476789 3 C 0.037404 4 C 0.476789 5 H -0.086595 6 H -0.073991 7 H -0.028585 8 H -0.017794 9 H -0.073991 10 H -0.086596 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.623431 2 C 0.316203 3 C -0.008975 4 C 0.316203 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 237.4070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.9779 Z= 0.1507 Tot= 1.9836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7929 YY= -27.4575 ZZ= -24.0665 XY= 0.0000 XZ= 0.0000 YZ= 0.0553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9794 YY= -2.6852 ZZ= 0.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5011 ZZZ= 0.3358 XYY= 0.0000 XXY= -2.5572 XXZ= 0.3296 XZZ= 0.0000 YZZ= -0.2868 YYZ= 0.1995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.7827 YYYY= -126.7041 ZZZZ= -43.4560 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2954 ZZZX= 0.0000 ZZZY= 0.1386 XXYY= -43.8181 XXZZ= -28.2709 YYZZ= -26.7935 XXYZ= -0.0233 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.279022557113D+02 E-N=-7.058716993743D+02 KE= 1.913523370883D+02 Exact polarizability: 37.721 0.000 30.018 0.000 -0.046 31.338 Approx polarizability: 47.284 0.000 40.881 0.000 -0.080 42.253 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000023 -0.000024039 -0.000580882 2 6 0.000119359 -0.000178606 0.000745348 3 6 -0.000000784 0.000374696 0.000274897 4 6 -0.000119032 -0.000178114 0.000745325 5 1 0.000090053 -0.000004029 -0.000264559 6 1 -0.000257204 0.000011681 -0.000213146 7 1 0.000000142 0.000135380 -0.000132849 8 1 0.000000140 -0.000144546 -0.000096428 9 1 0.000257319 0.000011649 -0.000213126 10 1 -0.000089970 -0.000004072 -0.000264581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745348 RMS 0.000270983 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.3851250569D-07 Isotropic polarizability= 33.03 Bohr**3. 1 2 3 1 0.377207D+02 2 0.880357D-05 0.300173D+02 3 0.000000D+00 0.113813D-03 0.313376D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.8987497908D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 3.5928977168D-04 Max difference in off-diagonal hyperpolarizabilities= 1.5467222272D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.482796D-04 K= 2 block: 1 2 1 0.237104D+01 2 -0.567673D-04 0.488059D+02 K= 3 block: 1 2 3 1 -0.543011D-02 2 0.774890D-05 0.109441D-01 3 -0.905707D-04 0.246536D+02 0.220247D-01 Full mass-weighted force constant matrix: Low frequencies --- -25.1179 -22.4129 -0.0008 -0.0005 -0.0003 3.7012 Low frequencies --- 66.0233 774.5600 816.4690 Diagonal vibrational polarizability: 3.3739093 1.3173783 16.4067961 Diagonal vibrational hyperpolarizability: -0.0000144 4.6433440 0.0944459 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 -- 65.8638 774.5600 816.4690 Red. masses -- 1.8729 1.0649 5.9934 Frc consts -- 0.0048 0.3764 2.3540 IR Inten -- 2.5730 0.1871 3.7346 Raman Activ -- 0.0049 0.8176 6.1111 Depolar (P) -- 0.7500 0.7500 0.7260 Depolar (U) -- 0.8571 0.8571 0.8412 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.36 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.02 0.29 -0.03 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 -0.33 0.00 4 6 0.00 0.00 -0.13 0.00 0.00 -0.02 -0.29 -0.03 0.00 5 1 -0.26 0.00 -0.32 0.20 -0.20 0.14 0.30 -0.13 0.00 6 1 0.26 0.00 -0.31 -0.20 0.20 0.14 0.30 -0.12 0.00 7 1 0.00 0.25 0.27 0.00 0.47 0.27 0.00 -0.28 0.03 8 1 0.00 -0.25 0.27 0.00 -0.47 0.27 0.00 -0.29 -0.03 9 1 -0.26 0.00 -0.31 0.20 0.20 0.14 -0.30 -0.12 0.00 10 1 0.26 0.00 -0.32 -0.20 -0.20 0.14 -0.30 -0.13 0.00 4 5 6 A A A Frequencies -- 847.9557 935.1382 952.4231 Red. masses -- 1.0848 3.1092 2.4330 Frc consts -- 0.4596 1.6019 1.3003 IR Inten -- 0.0000 26.9271 5.4874 Raman Activ -- 0.9502 1.0555 10.3560 Depolar (P) -- 0.7500 0.4167 0.7500 Depolar (U) -- 0.8571 0.5883 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.21 0.00 0.05 0.00 0.00 2 6 0.00 0.00 0.06 -0.06 -0.19 0.00 -0.17 0.11 0.00 3 6 0.00 0.00 0.00 0.00 0.22 0.00 0.22 0.00 0.00 4 6 0.00 0.00 -0.06 0.06 -0.19 0.00 -0.17 -0.11 0.00 5 1 -0.29 0.22 -0.17 -0.06 -0.42 0.01 -0.14 0.22 0.01 6 1 0.29 -0.22 -0.17 -0.06 -0.42 -0.01 -0.14 0.22 -0.01 7 1 0.41 0.00 0.00 0.00 0.21 -0.01 0.55 0.00 0.00 8 1 -0.41 0.00 0.00 0.00 0.21 0.01 0.55 0.00 0.00 9 1 0.29 0.22 0.17 0.06 -0.42 -0.01 -0.14 -0.22 0.01 10 1 -0.29 -0.22 0.17 0.06 -0.42 0.01 -0.14 -0.22 -0.01 7 8 9 A A A Frequencies -- 1048.3017 1056.1336 1156.6633 Red. masses -- 11.0997 4.4875 1.3960 Frc consts -- 7.1868 2.9491 1.1004 IR Inten -- 103.3802 6.5370 1.5632 Raman Activ -- 3.1855 19.5414 6.6735 Depolar (P) -- 0.7500 0.1185 0.7500 Depolar (U) -- 0.8571 0.2118 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.56 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.09 2 6 -0.28 -0.40 0.00 0.30 -0.01 0.00 0.00 0.00 -0.10 3 6 -0.13 0.00 0.00 0.00 0.29 0.00 0.00 0.00 0.06 4 6 -0.28 0.40 0.00 -0.30 -0.01 0.00 0.00 0.00 -0.10 5 1 -0.13 -0.16 0.04 0.30 -0.14 0.01 0.36 0.29 0.12 6 1 -0.13 -0.16 -0.04 0.30 -0.14 -0.01 -0.36 -0.29 0.12 7 1 -0.10 0.00 0.00 0.00 0.36 0.03 0.00 -0.13 -0.04 8 1 -0.10 0.00 0.00 0.00 0.36 -0.03 0.00 0.13 -0.04 9 1 -0.13 0.16 0.04 -0.30 -0.14 -0.01 0.36 -0.29 0.12 10 1 -0.13 0.16 -0.04 -0.30 -0.14 0.01 -0.36 0.29 0.12 10 11 12 A A A Frequencies -- 1171.2179 1206.7453 1246.8120 Red. masses -- 1.0840 1.3852 1.1420 Frc consts -- 0.8761 1.1885 1.0460 IR Inten -- 0.0000 1.2553 0.0000 Raman Activ -- 5.1590 16.4582 7.5885 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 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 4 6 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.08 5 1 0.24 0.43 0.07 0.09 -0.42 0.03 0.15 -0.20 0.05 6 1 -0.24 -0.43 0.07 -0.09 0.42 0.03 -0.15 0.20 0.05 7 1 0.06 0.00 0.00 0.00 -0.32 -0.07 0.60 0.00 0.00 8 1 -0.06 0.00 0.00 0.00 0.32 -0.07 -0.60 0.00 0.00 9 1 -0.24 0.43 -0.07 0.09 0.42 0.03 -0.15 -0.20 -0.05 10 1 0.24 -0.43 -0.07 -0.09 -0.42 0.03 0.15 0.20 -0.05 13 14 15 A A A Frequencies -- 1277.0050 1323.0470 1399.7464 Red. masses -- 1.5054 1.2818 1.4293 Frc consts -- 1.4464 1.3220 1.6500 IR Inten -- 7.0865 0.6551 5.7329 Raman Activ -- 0.0744 10.5389 0.6729 Depolar (P) -- 0.7500 0.7500 0.0367 Depolar (U) -- 0.8571 0.8571 0.0708 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.03 0.00 2 6 -0.04 0.00 0.00 -0.02 0.10 0.00 -0.02 0.13 0.00 3 6 0.21 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 4 6 -0.04 0.00 0.00 -0.02 -0.10 0.00 0.02 0.13 0.00 5 1 -0.03 0.06 0.00 -0.07 -0.49 0.02 -0.04 -0.49 0.03 6 1 -0.03 0.06 0.00 -0.07 -0.49 -0.02 -0.04 -0.49 -0.03 7 1 -0.69 0.00 0.00 -0.04 0.00 0.00 0.00 -0.07 -0.01 8 1 -0.68 0.00 0.00 -0.04 0.00 0.00 0.00 -0.07 0.01 9 1 -0.03 -0.06 0.00 -0.07 0.49 0.02 0.04 -0.49 -0.03 10 1 -0.03 -0.06 0.00 -0.07 0.49 -0.02 0.04 -0.49 0.03 16 17 18 A A A Frequencies -- 1521.3542 1546.5550 1577.4279 Red. masses -- 1.1012 1.0833 1.1198 Frc consts -- 1.5017 1.5266 1.6416 IR Inten -- 1.3868 6.1272 0.0262 Raman Activ -- 15.8625 0.2253 23.6535 Depolar (P) -- 0.7484 0.7500 0.6167 Depolar (U) -- 0.8561 0.8571 0.7629 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.06 -0.01 0.00 -0.07 0.00 0.00 3 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 6 -0.01 0.00 0.00 0.06 0.01 0.00 0.07 0.00 0.00 5 1 -0.12 -0.01 -0.08 -0.40 0.02 -0.30 0.38 0.00 0.29 6 1 -0.12 -0.01 0.08 -0.40 0.02 0.30 0.38 0.00 -0.29 7 1 0.00 0.53 0.42 0.01 0.00 0.00 0.00 0.15 0.12 8 1 0.00 0.53 -0.42 0.01 0.00 0.00 0.00 0.15 -0.12 9 1 0.12 -0.01 0.08 -0.40 -0.02 -0.30 -0.38 0.00 -0.29 10 1 0.12 -0.01 -0.08 -0.40 -0.02 0.30 -0.38 0.00 0.29 19 20 21 A A A Frequencies -- 3027.3147 3038.4951 3069.0927 Red. masses -- 1.0526 1.0576 1.1151 Frc consts -- 5.6835 5.7531 6.1884 IR Inten -- 164.6713 2.3279 96.9304 Raman Activ -- 1.9155 221.0429 12.3721 Depolar (P) -- 0.7500 0.1100 0.7500 Depolar (U) -- 0.8571 0.1981 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 4 6 0.04 0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.07 5 1 -0.27 0.03 0.42 0.27 -0.03 -0.41 0.28 -0.04 -0.40 6 1 -0.27 0.03 -0.42 0.27 -0.03 0.42 -0.28 0.04 -0.40 7 1 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 -0.07 0.11 8 1 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.07 0.11 9 1 -0.27 -0.03 0.42 -0.27 -0.03 0.42 0.28 0.04 -0.40 10 1 -0.27 -0.03 -0.42 -0.27 -0.03 -0.41 -0.28 -0.04 -0.40 22 23 24 A A A Frequencies -- 3069.9402 3093.9182 3145.2509 Red. masses -- 1.1113 1.0595 1.1101 Frc consts -- 6.1710 5.9754 6.4701 IR Inten -- 0.0001 27.8545 38.6893 Raman Activ -- 173.0576 105.5257 52.9236 Depolar (P) -- 0.7500 0.0804 0.7500 Depolar (U) -- 0.8571 0.1489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.09 4 6 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 0.00 0.01 5 1 -0.29 0.04 0.41 -0.02 0.00 0.04 0.05 -0.01 -0.08 6 1 0.29 -0.04 0.41 -0.02 0.00 -0.04 -0.05 0.01 -0.08 7 1 0.00 0.00 0.00 0.00 -0.39 0.59 0.00 0.40 -0.56 8 1 0.00 0.00 0.00 0.00 -0.39 -0.58 0.00 -0.40 -0.56 9 1 0.29 0.04 -0.40 0.02 0.00 -0.04 0.05 0.01 -0.08 10 1 -0.29 -0.04 -0.41 0.02 0.00 0.04 -0.05 -0.01 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 149.61179 153.78456 269.04222 X 0.00001 1.00000 0.00000 Y 1.00000 -0.00001 -0.00001 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.57892 0.56322 0.32193 Rotational constants (GHZ): 12.06283 11.73552 6.70802 Zero-point vibrational energy 229488.2 (Joules/Mol) 54.84900 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 1114.42 1174.72 1220.02 1345.45 (Kelvin) 1370.32 1508.27 1519.54 1664.18 1685.12 1736.24 1793.88 1837.32 1903.57 2013.92 2188.89 2225.15 2269.56 4355.63 4371.71 4415.73 4416.95 4451.45 4525.31 Zero-point correction= 0.087407 (Hartree/Particle) Thermal correction to Energy= 0.091530 Thermal correction to Enthalpy= 0.092474 Thermal correction to Gibbs Free Energy= 0.060657 Sum of electronic and zero-point Energies= -193.017611 Sum of electronic and thermal Energies= -193.013488 Sum of electronic and thermal Enthalpies= -193.012544 Sum of electronic and thermal Free Energies= -193.044361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.436 12.788 66.964 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 23.341 Vibrational 55.659 6.826 5.526 Vibration 1 0.597 1.971 4.273 Q Log10(Q) Ln(Q) Total Bot 0.125764D-27 -27.900444 -64.243147 Total V=0 0.201420D+13 12.304103 28.331244 Vib (Bot) 0.256917D-39 -39.590207 -91.159821 Vib (Bot) 1 0.313306D+01 0.495969 1.142010 Vib (V=0) 0.411471D+01 0.614340 1.414569 Vib (V=0) 1 0.367271D+01 0.564986 1.300929 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173807D+08 7.240067 16.670871 Rotational 0.281641D+05 4.449696 10.245803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018709 0.000000243 -0.000018427 2 6 -0.000215737 0.000000636 -0.000034479 3 6 0.000271693 -0.000001151 0.000266022 4 6 -0.000038013 0.000000655 -0.000214543 5 1 0.000064715 -0.000017145 -0.000059435 6 1 0.000064337 0.000016874 -0.000059332 7 1 -0.000005514 -0.000010322 -0.000005224 8 1 -0.000006018 0.000010543 -0.000005719 9 1 -0.000058340 0.000016865 0.000065398 10 1 -0.000058414 -0.000017196 0.000065739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271693 RMS 0.000095355 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O -0.000019( 1) 0.000000( 11) -0.000018( 21) 2 C -0.000216( 2) 0.000001( 12) -0.000034( 22) 3 C 0.000272( 3) -0.000001( 13) 0.000266( 23) 4 C -0.000038( 4) 0.000001( 14) -0.000215( 24) 5 H 0.000065( 5) -0.000017( 15) -0.000059( 25) 6 H 0.000064( 6) 0.000017( 16) -0.000059( 26) 7 H -0.000006( 7) -0.000010( 17) -0.000005( 27) 8 H -0.000006( 8) 0.000011( 18) -0.000006( 28) 9 H -0.000058( 9) 0.000017( 19) 0.000065( 29) 10 H -0.000058( 10) -0.000017( 20) 0.000066( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000271693 RMS 0.000095355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00041 0.02659 0.03059 0.05164 0.05459 Eigenvalues --- 0.06191 0.07524 0.09807 0.10778 0.11650 Eigenvalues --- 0.12241 0.16354 0.19610 0.20910 0.26548 Eigenvalues --- 0.32769 0.56369 0.56862 0.70195 0.72021 Eigenvalues --- 0.73372 0.76035 0.89519 0.93177 Angle between quadratic step and forces= 56.70 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000057 -0.000001 -0.000009 0.000000 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.44523 -0.00002 0.00000 -0.00010 -0.00010 -1.44533 Y1 -0.00014 0.00000 0.00000 0.00035 0.00044 0.00029 Z1 -1.42091 -0.00002 0.00000 -0.00010 -0.00010 -1.42101 X2 -1.46082 -0.00022 0.00000 -0.00015 -0.00015 -1.46097 Y2 -0.00019 0.00000 0.00000 -0.00008 0.00001 -0.00019 Z2 1.31159 -0.00003 0.00000 -0.00032 -0.00032 1.31127 X3 1.45168 0.00027 0.00000 0.00060 0.00060 1.45227 Y3 -0.00019 0.00000 0.00000 0.00005 0.00008 -0.00010 Z3 1.42725 0.00027 0.00000 0.00059 0.00059 1.42784 X4 1.28662 -0.00004 0.00000 -0.00032 -0.00032 1.28630 Y4 0.00047 0.00000 0.00000 -0.00008 -0.00004 0.00043 Z4 -1.48286 -0.00021 0.00000 -0.00014 -0.00014 -1.48300 X5 -2.39489 0.00006 0.00000 0.00065 0.00062 -2.39426 Y5 -1.68679 -0.00002 0.00000 -0.00072 -0.00061 -1.68740 Z5 2.07889 -0.00006 0.00000 -0.00113 -0.00113 2.07777 X6 -2.39476 0.00006 0.00000 0.00036 0.00039 -2.39438 Y6 1.68646 0.00002 0.00000 0.00014 0.00024 1.68670 Z6 2.07894 -0.00006 0.00000 -0.00058 -0.00058 2.07836 X7 2.30526 -0.00001 0.00000 0.00048 0.00045 2.30571 Y7 -1.68344 -0.00001 0.00000 -0.00003 -0.00001 -1.68345 Z7 2.26607 -0.00001 0.00000 0.00047 0.00047 2.26654 X8 2.30538 -0.00001 0.00000 0.00018 0.00021 2.30559 Y8 1.68255 0.00001 0.00000 0.00043 0.00044 1.68299 Z8 2.26699 -0.00001 0.00000 0.00018 0.00018 2.26717 X9 2.03761 -0.00006 0.00000 -0.00058 -0.00055 2.03706 Y9 1.68753 0.00002 0.00000 0.00014 0.00016 1.68769 Z9 -2.42928 0.00007 0.00000 0.00037 0.00037 -2.42892 X10 2.03836 -0.00006 0.00000 -0.00112 -0.00115 2.03722 Y10 -1.68571 -0.00002 0.00000 -0.00072 -0.00070 -1.68641 Z10 -2.43022 0.00007 0.00000 0.00067 0.00067 -2.42955 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-3.845933D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6O1|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Oxetane||0,1|O,-0.7647814117,-0.0 000760773,-0.7519137897|C,-0.7730305754,-0.0001018144,0.6940638386|C,0 .7681933282,-0.0000998411,0.755269752|C,0.6808480062,0.0002506598,-0.7 84695331|H,-1.2673187219,-0.8926094177,1.1001019441|H,-1.267253872,0.8 924344776,1.1001282893|H,1.2198915519,-0.8908370736,1.1991535388|H,1.2 199528255,0.8903644679,1.1996384822|H,1.0782568492,0.8930028079,-1.285 5206765|H,1.0786546506,-0.8920406701,-1.2860173024||Version=x86-Win32- G03RevB.04|State=1-A|HF=-193.1050185|RMSD=4.528e-009|RMSF=9.536e-005|D ipole=0.5549154,0.000056,0.5455787|DipoleDeriv=-0.7786734,-0.00017,0.1 607835,-0.0000671,-0.307502,0.0000853,0.1607834,-0.0000159,-0.7841293, 0.307273,0.0000258,-0.0788815,-0.0000191,0.3941442,-0.0000068,-0.29734 7,-0.0000475,0.7289558,-0.0158371,0.0000212,0.0644689,0.0000023,0.1461 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 17:33:54 2010.