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= 3636. 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 10-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; --------------------------------- 1,2-Propanediol(Propylene glycol) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.84899 -0.3963 -0.10987 C -0.33104 -0.42859 -0.21471 C 0.27878 0.9679 -0.3035 H -2.2372 -1.41533 -0.02022 H -2.29598 0.06768 -0.9964 H -2.16059 0.16415 0.77869 H -0.0376 -0.97725 -1.12673 H -0.06338 1.48365 -1.21392 H -0.03665 1.55449 0.57242 O 1.6978 0.78673 -0.31448 H 2.11819 1.63743 -0.12267 O 0.17553 -1.09263 0.93624 H 1.13403 -0.92573 0.9232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848990 -0.396296 -0.109869 2 6 0 -0.331042 -0.428588 -0.214713 3 6 0 0.278783 0.967902 -0.303501 4 1 0 -2.237197 -1.415330 -0.020224 5 1 0 -2.295979 0.067683 -0.996396 6 1 0 -2.160594 0.164150 0.778691 7 1 0 -0.037598 -0.977251 -1.126728 8 1 0 -0.063384 1.483649 -1.213917 9 1 0 -0.036648 1.554487 0.572422 10 8 0 1.697802 0.786728 -0.314476 11 1 0 2.118189 1.637426 -0.122672 12 8 0 0.175532 -1.092626 0.936241 13 1 0 1.134032 -0.925735 0.923205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521907 0.000000 3 C 2.534945 1.526419 0.000000 4 H 1.094154 2.155206 3.477096 0.000000 5 H 1.095904 2.172162 2.814231 1.776428 0.000000 6 H 1.095781 2.164590 2.787062 1.771692 1.782854 7 H 2.157001 1.104043 2.135748 2.500901 2.491819 8 H 2.818068 2.174098 1.100877 3.815030 2.652688 9 H 2.748756 2.153796 1.100373 3.743456 3.126715 10 O 3.744482 2.367099 1.430580 4.518835 4.114891 11 H 4.458105 3.205561 1.965802 5.319700 4.765749 12 O 2.382837 1.422062 2.406948 2.615382 3.345111 13 H 3.200932 1.920535 2.412906 3.534819 4.054222 6 7 8 9 10 6 H 0.000000 7 H 3.072545 0.000000 8 H 3.179599 2.462580 0.000000 9 H 2.546905 3.049067 1.787943 0.000000 10 O 4.058305 2.604418 2.096776 2.093886 0.000000 11 H 4.614215 3.534414 2.444120 2.265692 0.968091 12 O 2.657403 2.077156 3.364143 2.680409 2.722788 13 H 3.473225 2.361693 3.436019 2.764966 2.186829 11 12 13 11 H 0.000000 12 O 3.514029 0.000000 13 H 2.938064 0.973008 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 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 1.807970 -0.563637 0.037985 2 6 0 0.468820 0.051615 -0.341939 3 6 0 -0.715318 -0.745171 0.199269 4 1 0 2.624018 0.055561 -0.346505 5 1 0 1.911837 -1.571522 -0.379610 6 1 0 1.909566 -0.619261 1.127627 7 1 0 0.375805 0.078222 -1.441736 8 1 0 -0.730033 -1.758636 -0.230385 9 1 0 -0.623386 -0.828185 1.292648 10 8 0 -1.890509 -0.013628 -0.161745 11 1 0 -2.632775 -0.344551 0.364308 12 8 0 0.427361 1.373170 0.181542 13 1 0 -0.498691 1.655196 0.083389 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6569393 3.6350568 2.7957561 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.416568597318 -1.065119732649 0.071781655776 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 3.416568597318 -1.065119732649 0.071781655776 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 3.416568597318 -1.065119732649 0.071781655776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.416568597318 -1.065119732649 0.071781655776 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.885941668811 0.097537557527 -0.646171691630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.885941668811 0.097537557527 -0.646171691630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.885941668811 0.097537557527 -0.646171691630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.885941668811 0.097537557527 -0.646171691630 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.351754332258 -1.408168902358 0.376563176043 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 -1.351754332258 -1.408168902358 0.376563176043 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 -1.351754332258 -1.408168902358 0.376563176043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.351754332258 -1.408168902358 0.376563176043 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.958674699543 0.104995497589 -0.654798790215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.958674699543 0.104995497589 -0.654798790215 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.612847834978 -2.969745506088 -0.717358289648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.612847834978 -2.969745506088 -0.717358289648 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.608556158084 -1.170234361960 2.130906878260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.608556158084 -1.170234361960 2.130906878260 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.710168875391 0.147818678500 -2.724485749400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.710168875391 0.147818678500 -2.724485749400 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -1.379561850777 -3.323341147918 -0.435364176306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -1.379561850777 -3.323341147918 -0.435364176306 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -1.178029239881 -1.565043265997 2.442750384412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -1.178029239881 -1.565043265997 2.442750384412 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 25 S 6 bf 58 - 58 -3.572543438038 -0.025753313495 -0.305653173539 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 O10 Shell 26 SP 3 bf 59 - 62 -3.572543438038 -0.025753313495 -0.305653173539 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 O10 Shell 27 SP 1 bf 63 - 66 -3.572543438038 -0.025753313495 -0.305653173539 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 28 D 1 bf 67 - 72 -3.572543438038 -0.025753313495 -0.305653173539 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -4.975223369390 -0.651107246055 0.688442030341 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -4.975223369390 -0.651107246055 0.688442030341 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 31 S 6 bf 75 - 75 0.807595937231 2.594915372638 0.343064014007 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 O12 Shell 32 SP 3 bf 76 - 79 0.807595937231 2.594915372638 0.343064014007 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 O12 Shell 33 SP 1 bf 80 - 83 0.807595937231 2.594915372638 0.343064014007 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 34 D 1 bf 84 - 89 0.807595937231 2.594915372638 0.343064014007 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -0.942388704713 3.127867343657 0.157582147680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -0.942388704713 3.127867343657 0.157582147680 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -269.560754061 A.U. after 13 cycles Convg = 0.3557D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 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= 2.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 212 with in-core refinement. Isotropic polarizability for W= 0.000000 40.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15686 -19.12774 -10.23272 -10.22944 -10.17363 Alpha occ. eigenvalues -- -1.03198 -0.99819 -0.76361 -0.68095 -0.57997 Alpha occ. eigenvalues -- -0.52723 -0.49544 -0.46829 -0.42644 -0.38611 Alpha occ. eigenvalues -- -0.38120 -0.36732 -0.34799 -0.31931 -0.28189 Alpha occ. eigenvalues -- -0.25513 Alpha virt. eigenvalues -- 0.06112 0.10092 0.12263 0.15020 0.15496 Alpha virt. eigenvalues -- 0.17262 0.18302 0.19393 0.21029 0.22960 Alpha virt. eigenvalues -- 0.25903 0.26511 0.52381 0.54884 0.55286 Alpha virt. eigenvalues -- 0.57813 0.60675 0.66693 0.67923 0.70243 Alpha virt. eigenvalues -- 0.74415 0.81539 0.82304 0.84732 0.86038 Alpha virt. eigenvalues -- 0.89790 0.90704 0.91569 0.93058 0.96552 Alpha virt. eigenvalues -- 0.98210 1.03637 1.04721 1.06518 1.19782 Alpha virt. eigenvalues -- 1.24472 1.30432 1.39446 1.40225 1.43164 Alpha virt. eigenvalues -- 1.60117 1.62206 1.70655 1.73479 1.77997 Alpha virt. eigenvalues -- 1.82744 1.88768 1.91698 1.95930 1.98926 Alpha virt. eigenvalues -- 2.04736 2.09630 2.14177 2.21098 2.24813 Alpha virt. eigenvalues -- 2.28036 2.38282 2.40228 2.48229 2.50389 Alpha virt. eigenvalues -- 2.55584 2.59496 2.72642 2.86719 2.90223 Alpha virt. eigenvalues -- 3.73136 3.81060 4.19852 4.31460 4.52773 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15686 -19.12774 -10.23272 -10.22944 -10.17363 1 1 C 1S 0.00002 0.00001 -0.00004 0.00192 0.99291 2 2S 0.00011 0.00014 -0.00025 -0.00026 0.05015 3 2PX 0.00002 -0.00004 0.00013 0.00000 -0.00010 4 2PY -0.00003 0.00009 0.00005 -0.00006 -0.00003 5 2PZ 0.00000 0.00002 -0.00004 0.00003 -0.00001 6 3S -0.00099 0.00014 0.00090 0.00567 -0.01719 7 3PX 0.00046 0.00006 -0.00049 -0.00243 0.00105 8 3PY -0.00003 -0.00030 -0.00024 0.00124 -0.00034 9 3PZ 0.00009 -0.00016 0.00025 -0.00031 0.00016 10 4XX -0.00001 -0.00002 -0.00005 -0.00028 -0.00922 11 4YY 0.00004 -0.00004 -0.00008 -0.00021 -0.00912 12 4ZZ 0.00003 0.00002 -0.00009 -0.00013 -0.00913 13 4XY 0.00001 0.00004 0.00001 0.00010 0.00005 14 4XZ 0.00000 0.00000 -0.00001 -0.00011 -0.00004 15 4YZ -0.00001 -0.00002 -0.00004 0.00008 0.00002 16 2 C 1S -0.00001 0.00000 0.03393 0.99262 -0.00215 17 2S 0.00000 0.00019 0.00144 0.04977 -0.00026 18 2PX -0.00009 0.00002 0.00005 -0.00005 -0.00014 19 2PY 0.00004 0.00031 0.00002 0.00038 0.00002 20 2PZ 0.00000 0.00015 -0.00006 0.00036 -0.00007 21 3S 0.00118 -0.00138 0.00354 -0.02167 0.00389 22 3PX 0.00049 -0.00028 -0.00192 0.00017 0.00194 23 3PY -0.00045 -0.00098 -0.00124 0.00115 -0.00098 24 3PZ 0.00032 -0.00032 0.00064 -0.00193 0.00027 25 4XX -0.00009 0.00007 -0.00057 -0.00873 -0.00030 26 4YY 0.00001 0.00024 -0.00052 -0.00854 -0.00021 27 4ZZ -0.00002 0.00006 -0.00044 -0.00855 -0.00010 28 4XY 0.00001 0.00001 -0.00006 -0.00003 0.00009 29 4XZ 0.00002 0.00000 0.00008 0.00003 -0.00008 30 4YZ 0.00001 0.00009 0.00002 0.00007 0.00001 31 3 C 1S 0.00001 0.00002 0.99244 -0.03419 0.00001 32 2S 0.00024 0.00014 0.04938 -0.00214 -0.00020 33 2PX -0.00024 0.00002 -0.00054 0.00003 -0.00007 34 2PY 0.00020 0.00002 0.00033 -0.00008 0.00001 35 2PZ -0.00013 -0.00001 -0.00013 0.00001 -0.00001 36 3S -0.00206 -0.00034 -0.01658 0.00692 0.00044 37 3PX 0.00043 -0.00012 -0.00110 0.00229 0.00072 38 3PY -0.00066 -0.00017 -0.00071 0.00185 -0.00044 39 3PZ 0.00046 0.00017 0.00030 -0.00056 0.00035 40 4XX 0.00021 0.00001 -0.00887 0.00009 -0.00007 41 4YY 0.00009 -0.00006 -0.00887 0.00006 -0.00011 42 4ZZ 0.00005 0.00001 -0.00889 0.00013 -0.00009 43 4XY -0.00014 -0.00003 -0.00016 -0.00007 0.00005 44 4XZ 0.00007 0.00003 0.00010 0.00009 -0.00002 45 4YZ -0.00005 0.00000 0.00003 0.00010 0.00001 46 4 H 1S 0.00002 0.00007 -0.00002 -0.00019 -0.00004 47 2S -0.00004 -0.00002 0.00044 -0.00007 0.00261 48 5 H 1S 0.00005 -0.00001 -0.00005 -0.00015 -0.00004 49 2S 0.00008 -0.00032 -0.00030 0.00009 0.00272 50 6 H 1S 0.00004 0.00006 -0.00006 -0.00025 -0.00002 51 2S 0.00001 0.00002 -0.00038 0.00000 0.00281 52 7 H 1S 0.00004 0.00005 -0.00017 0.00010 -0.00016 53 2S 0.00002 0.00005 0.00023 0.00266 0.00005 54 8 H 1S 0.00008 0.00003 -0.00004 -0.00016 -0.00005 55 2S 0.00004 -0.00009 0.00269 0.00002 -0.00028 56 9 H 1S 0.00004 0.00003 0.00000 -0.00028 -0.00008 57 2S 0.00005 -0.00005 0.00287 -0.00027 -0.00032 58 10 O 1S 0.99277 -0.00005 -0.00012 0.00002 -0.00004 59 2S 0.02596 -0.00008 -0.00026 0.00003 -0.00020 60 2PX -0.00012 -0.00001 -0.00011 -0.00006 -0.00005 61 2PY -0.00072 -0.00002 0.00007 -0.00001 0.00001 62 2PZ 0.00071 0.00001 -0.00003 0.00003 0.00001 63 3S 0.01162 0.00042 0.00262 -0.00078 0.00100 64 3PX 0.00060 0.00014 0.00031 0.00004 0.00044 65 3PY 0.00000 0.00012 -0.00010 0.00012 -0.00015 66 3PZ -0.00002 -0.00003 0.00003 -0.00023 -0.00002 67 4XX -0.00805 -0.00006 -0.00062 0.00014 -0.00007 68 4YY -0.00804 -0.00006 -0.00032 0.00007 -0.00013 69 4ZZ -0.00805 -0.00007 -0.00011 -0.00005 -0.00015 70 4XY 0.00004 0.00001 0.00038 0.00005 -0.00003 71 4XZ 0.00000 -0.00001 -0.00018 -0.00003 0.00001 72 4YZ 0.00004 0.00001 0.00015 -0.00005 -0.00001 73 11 H 1S 0.00045 0.00001 -0.00007 0.00007 0.00000 74 2S -0.00107 0.00001 0.00022 0.00027 0.00013 75 12 O 1S 0.00000 0.99278 -0.00005 -0.00017 -0.00003 76 2S -0.00011 0.02600 -0.00025 -0.00048 -0.00017 77 2PX 0.00001 -0.00082 0.00004 -0.00002 -0.00007 78 2PY -0.00004 -0.00043 0.00008 0.00013 0.00007 79 2PZ 0.00000 -0.00037 -0.00001 0.00005 -0.00001 80 3S 0.00064 0.01151 0.00077 0.00412 0.00039 81 3PX -0.00029 0.00012 -0.00012 0.00006 0.00025 82 3PY 0.00020 -0.00040 -0.00028 -0.00090 -0.00034 83 3PZ -0.00005 -0.00013 -0.00001 -0.00013 0.00002 84 4XX -0.00006 -0.00800 -0.00010 -0.00029 -0.00007 85 4YY -0.00012 -0.00803 -0.00011 -0.00078 -0.00002 86 4ZZ -0.00007 -0.00798 -0.00023 -0.00030 -0.00016 87 4XY -0.00001 -0.00002 0.00010 0.00002 -0.00008 88 4XZ 0.00001 -0.00001 -0.00008 0.00003 0.00005 89 4YZ -0.00001 -0.00003 0.00000 -0.00032 0.00003 90 13 H 1S -0.00003 0.00042 -0.00009 -0.00002 0.00007 91 2S -0.00063 -0.00120 0.00011 0.00014 0.00023 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.03198 -0.99819 -0.76361 -0.68095 -0.57997 1 1 C 1S -0.00811 -0.01530 -0.12280 0.13054 0.07468 2 2S 0.01569 0.02637 0.23506 -0.25167 -0.14801 3 2PX -0.00985 -0.01579 -0.05182 -0.02656 -0.10588 4 2PY 0.00587 0.01366 0.01024 -0.00756 0.07440 5 2PZ -0.00102 -0.00195 -0.01268 0.00354 -0.05745 6 3S 0.00686 0.02483 0.19078 -0.24751 -0.15126 7 3PX 0.00182 -0.00691 -0.00429 -0.00883 -0.03456 8 3PY 0.00468 0.00601 -0.00643 0.00316 0.02781 9 3PZ -0.00045 0.00182 -0.00372 0.00131 -0.02373 10 4XX 0.00147 0.00281 0.00345 0.00467 0.00859 11 4YY 0.00066 0.00090 -0.00114 -0.00164 -0.00240 12 4ZZ -0.00014 -0.00067 -0.00083 -0.00126 -0.00463 13 4XY -0.00143 -0.00291 -0.00099 -0.00203 -0.00776 14 4XZ 0.00034 0.00049 0.00136 0.00143 0.00607 15 4YZ -0.00047 -0.00054 -0.00027 -0.00022 -0.00359 16 2 C 1S -0.04510 -0.06601 -0.12095 -0.00830 -0.12337 17 2S 0.08290 0.12891 0.23878 0.01702 0.26151 18 2PX -0.02393 0.00111 0.02518 -0.16243 -0.00609 19 2PY 0.03140 0.09013 -0.09877 -0.02937 0.06996 20 2PZ 0.02015 0.03431 0.01080 0.00793 -0.09702 21 3S 0.04963 0.03383 0.19277 0.01819 0.24110 22 3PX -0.01191 0.00071 0.00604 -0.03644 -0.01412 23 3PY -0.00867 -0.00022 -0.02727 -0.00931 0.01195 24 3PZ 0.00049 -0.00883 -0.00157 0.00004 -0.04219 25 4XX 0.00021 -0.00905 0.00486 -0.00231 -0.01325 26 4YY 0.00534 0.01404 -0.01137 -0.00032 -0.00652 27 4ZZ -0.00242 -0.00346 -0.00192 0.00091 0.00387 28 4XY 0.00084 -0.00372 0.00134 0.01050 0.00289 29 4XZ -0.00194 -0.00008 0.00163 -0.00798 0.00297 30 4YZ 0.00356 0.01032 -0.00633 -0.00248 0.00447 31 3 C 1S -0.07138 0.01791 -0.09278 -0.13491 0.06607 32 2S 0.13572 -0.03517 0.18430 0.27207 -0.13483 33 2PX -0.06572 0.05798 0.07858 0.02461 0.06762 34 2PY 0.05231 -0.00455 0.00429 -0.00487 0.09599 35 2PZ -0.02128 0.00589 -0.01624 -0.00415 -0.09258 36 3S 0.04385 -0.00247 0.14282 0.24879 -0.14477 37 3PX -0.00421 0.00635 0.02011 0.00863 0.01423 38 3PY -0.00830 0.01001 -0.00858 -0.01159 0.03615 39 3PZ 0.00729 -0.00029 0.00043 0.00740 -0.03762 40 4XX 0.01057 -0.00383 -0.00258 -0.01162 0.00902 41 4YY -0.00030 0.00229 -0.00101 0.00107 0.00074 42 4ZZ -0.00534 0.00212 0.00035 0.00139 -0.00328 43 4XY -0.01005 0.00945 0.00596 0.00145 0.00594 44 4XZ 0.00455 -0.00371 -0.00350 0.00047 -0.00540 45 4YZ -0.00308 0.00026 -0.00072 0.00005 -0.00596 46 4 H 1S 0.00258 0.00607 0.06587 -0.09877 -0.06680 47 2S -0.00044 0.00206 0.01097 -0.02878 -0.03073 48 5 H 1S 0.00299 0.00399 0.07338 -0.08802 -0.08698 49 2S 0.00052 0.00000 0.01213 -0.02155 -0.04334 50 6 H 1S 0.00358 0.00559 0.06987 -0.08759 -0.09315 51 2S 0.00069 0.00068 0.01437 -0.02250 -0.04206 52 7 H 1S 0.01509 0.02208 0.06855 0.00754 0.14114 53 2S 0.00132 -0.00162 0.00896 -0.00037 0.05711 54 8 H 1S 0.02288 -0.00736 0.05931 0.09623 -0.07862 55 2S -0.00098 -0.00020 0.01057 0.02401 -0.03833 56 9 H 1S 0.02469 -0.00537 0.05559 0.09283 -0.09800 57 2S 0.00116 -0.00059 0.00966 0.01994 -0.04708 58 10 O 1S -0.18005 0.09495 0.03505 0.04476 -0.02151 59 2S 0.39739 -0.21345 -0.07988 -0.10312 0.05116 60 2PX 0.01054 0.01011 0.07817 0.18105 -0.06946 61 2PY -0.06940 0.04099 -0.00606 -0.02378 0.04852 62 2PZ 0.06794 -0.03734 -0.01958 -0.02743 -0.03063 63 3S 0.38958 -0.20525 -0.09491 -0.13358 0.06495 64 3PX 0.01040 0.00453 0.03571 0.08792 -0.04162 65 3PY -0.03167 0.02298 -0.00550 -0.00965 0.02613 66 3PZ 0.03364 -0.01900 -0.00882 -0.01352 -0.01834 67 4XX 0.01227 -0.00580 0.00090 0.00083 0.00347 68 4YY -0.00087 -0.00008 0.00126 0.00325 -0.00420 69 4ZZ -0.00106 -0.00139 -0.00105 -0.00246 -0.00059 70 4XY 0.00048 0.00036 -0.00673 -0.01141 0.00529 71 4XZ -0.00632 0.00446 0.00580 0.01169 -0.00654 72 4YZ -0.00949 0.00550 0.00076 0.00080 0.00319 73 11 H 1S 0.11254 -0.06615 -0.05325 -0.10141 0.02805 74 2S 0.00080 -0.00082 -0.01178 -0.03223 0.01142 75 12 O 1S -0.08270 -0.18177 0.06168 0.01014 0.03376 76 2S 0.18105 0.40122 -0.14004 -0.02441 -0.07602 77 2PX -0.03813 -0.07493 0.06751 -0.04465 0.11851 78 2PY -0.03183 -0.05803 -0.07068 0.00170 -0.18195 79 2PZ -0.01900 -0.04034 -0.00442 0.00346 -0.08364 80 3S 0.17613 0.39924 -0.16536 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0.06205 0.12476 8 3PY -0.01725 0.03777 -0.04306 0.01262 0.04869 9 3PZ -0.01809 0.04018 0.03599 -0.09339 0.09214 10 4XX -0.00314 -0.00142 0.00157 0.00165 -0.00007 11 4YY 0.00231 -0.00168 -0.00440 0.00525 -0.00880 12 4ZZ 0.00153 0.00300 0.00278 -0.00603 0.01406 13 4XY 0.00378 -0.00071 -0.00303 0.00505 0.01073 14 4XZ 0.00012 -0.00448 0.00021 -0.00220 -0.00395 15 4YZ 0.00110 -0.00238 0.00371 -0.00307 -0.00911 16 2 C 1S 0.01217 0.02070 -0.02653 -0.00508 -0.00097 17 2S -0.02527 -0.04042 0.06181 0.00462 -0.00547 18 2PX -0.07912 0.03720 -0.12566 0.02113 -0.20757 19 2PY -0.03864 0.17063 -0.11754 0.08420 0.15410 20 2PZ -0.11730 0.19617 0.14387 -0.18047 -0.05587 21 3S -0.03846 -0.04961 0.03338 0.04835 0.03560 22 3PX -0.03949 0.01959 -0.04825 0.01198 -0.10638 23 3PY -0.00089 0.06795 -0.03316 0.02778 0.07670 24 3PZ -0.04224 0.07702 0.04500 -0.07157 -0.01446 25 4XX 0.00852 0.00119 0.00202 0.00039 -0.00327 26 4YY -0.00775 0.00704 -0.00858 -0.00620 0.00311 27 4ZZ 0.00138 -0.00698 -0.00001 0.00857 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0.00001 88 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 89 4YZ 0.00001 0.00006 0.00001 0.00000 0.00000 90 13 H 1S -0.00001 -0.00001 -0.00050 0.00000 0.00003 91 2S -0.00005 0.00001 -0.00075 0.00005 0.00096 56 57 58 59 60 56 9 H 1S 0.21964 57 2S 0.11871 0.18310 58 10 O 1S 0.00000 -0.00006 2.07456 59 2S -0.00002 0.00062 -0.04099 0.50062 60 2PX -0.00007 -0.00169 0.00000 0.00000 0.54395 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00021 -0.00564 0.00000 0.00000 0.00000 63 3S 0.00011 0.00764 -0.03999 0.43460 0.00000 64 3PX -0.00147 -0.00667 0.00000 0.00000 0.14852 65 3PY 0.00016 0.00092 0.00000 0.00000 0.00000 66 3PZ -0.00553 -0.02437 0.00000 0.00000 0.00000 67 4XX -0.00001 -0.00019 -0.00071 0.00603 0.00000 68 4YY 0.00000 -0.00005 -0.00041 -0.00435 0.00000 69 4ZZ -0.00001 -0.00045 -0.00042 -0.00402 0.00000 70 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 71 4XZ 0.00006 0.00015 0.00000 0.00000 0.00000 72 4YZ 0.00001 -0.00005 0.00000 0.00000 0.00000 73 11 H 1S -0.00003 -0.00144 -0.00109 0.01930 0.05107 74 2S -0.00070 -0.00451 0.00105 -0.01336 0.01559 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00008 0.00000 0.00000 0.00000 77 2PX 0.00000 -0.00004 0.00000 0.00000 0.00000 78 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00043 0.00000 0.00000 0.00000 80 3S -0.00016 -0.00087 0.00000 -0.00003 -0.00001 81 3PX -0.00003 -0.00015 0.00001 -0.00023 -0.00020 82 3PY -0.00039 -0.00146 0.00000 0.00000 -0.00001 83 3PZ -0.00001 0.00289 0.00000 -0.00001 -0.00001 84 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 85 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 87 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 -0.00009 0.00000 -0.00001 0.00000 91 2S -0.00001 -0.00035 -0.00009 0.00100 0.00054 61 62 63 64 65 61 2PY 0.72803 62 2PZ 0.00000 0.75139 63 3S 0.00000 0.00000 0.74357 64 3PX 0.00000 0.00000 0.00000 0.16476 65 3PY 0.25527 0.00000 0.00000 0.00000 0.35969 66 3PZ 0.00000 0.26567 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 0.00656 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.01181 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.01144 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.01123 0.02736 0.00133 0.05328 0.01515 74 2S 0.00313 0.00817 -0.05969 0.02620 0.00700 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 -0.00006 -0.00004 77 2PX 0.00000 0.00000 -0.00012 -0.00007 -0.00023 78 2PY 0.00000 0.00000 -0.00003 -0.00007 0.00006 79 2PZ 0.00000 0.00000 0.00002 0.00003 -0.00002 80 3S -0.00004 0.00003 -0.00106 -0.00026 -0.00037 81 3PX -0.00043 -0.00002 -0.00195 -0.00059 -0.00285 82 3PY 0.00014 0.00002 0.00000 0.00008 0.00099 83 3PZ -0.00001 -0.00001 0.00029 0.00026 -0.00018 84 4XX 0.00000 0.00000 0.00002 0.00002 -0.00003 85 4YY 0.00000 0.00000 0.00001 -0.00002 0.00001 86 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 87 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00003 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00022 0.00039 0.00021 91 2S 0.00324 0.00007 0.00826 0.00261 0.01308 66 67 68 69 70 66 3PZ 0.37803 67 4XX 0.00000 0.00097 68 4YY 0.00000 0.00001 0.00224 69 4ZZ 0.00000 0.00003 -0.00005 0.00236 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00112 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.03397 0.00265 0.00083 0.00272 0.00194 74 2S 0.01662 0.00125 0.00109 0.00256 0.00020 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 0.00000 0.00000 0.00000 0.00000 77 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 78 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 79 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 80 3S 0.00036 0.00001 0.00001 0.00001 0.00000 81 3PX -0.00030 -0.00008 0.00007 -0.00003 0.00008 82 3PY 0.00014 -0.00006 -0.00001 0.00000 0.00001 83 3PZ -0.00018 0.00000 -0.00001 0.00000 0.00000 84 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 85 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S -0.00002 -0.00001 0.00000 0.00000 0.00002 91 2S 0.00040 -0.00016 -0.00040 -0.00002 -0.00002 71 72 73 74 75 71 4XZ 0.00142 72 4YZ 0.00000 0.00151 73 11 H 1S 0.00395 0.00142 0.19738 74 2S 0.00036 0.00012 0.06405 0.06227 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 2.07524 76 2S 0.00000 0.00000 0.00000 0.00000 -0.04110 77 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00009 -0.04077 81 3PX 0.00000 0.00000 0.00001 0.00024 0.00000 82 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 83 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 -0.00059 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00052 86 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00037 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00103 91 2S 0.00001 0.00002 -0.00020 -0.00105 0.00103 76 77 78 79 80 76 2S 0.50007 77 2PX 0.00000 0.63016 78 2PY 0.00000 0.00000 0.59820 79 2PZ 0.00000 0.00000 0.00000 0.79121 80 3S 0.44021 0.00000 0.00000 0.00000 0.76118 81 3PX 0.00000 0.19477 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.18848 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.28797 0.00000 84 4XX 0.00221 0.00000 0.00000 0.00000 -0.00543 85 4YY -0.00053 0.00000 0.00000 0.00000 -0.00320 86 4ZZ -0.00564 0.00000 0.00000 0.00000 -0.01059 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.01803 0.08043 0.00684 0.00103 0.00475 91 2S -0.01373 0.02100 0.00261 0.00019 -0.05318 81 82 83 84 85 81 3PX 0.24329 82 3PY 0.00000 0.24785 83 3PZ 0.00000 0.00000 0.41973 84 4XX 0.00000 0.00000 0.00000 0.00419 85 4YY 0.00000 0.00000 0.00000 -0.00012 0.00131 86 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00002 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.09752 0.00541 0.00169 0.01380 -0.00100 91 2S 0.03939 0.00289 0.00056 0.00600 -0.00120 86 87 88 89 90 86 4ZZ 0.00127 87 4XY 0.00000 0.00164 88 4XZ 0.00000 0.00000 0.00135 89 4YZ 0.00000 0.00000 0.00000 0.00067 90 13 H 1S -0.00049 0.00037 0.00048 0.00002 0.19292 91 2S 0.00004 0.00004 0.00004 0.00000 0.05888 91 91 2S 0.06825 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67911 3 2PX 0.70136 4 2PY 0.71626 5 2PZ 0.71786 6 3S 0.63266 7 3PX 0.30748 8 3PY 0.32564 9 3PZ 0.35264 10 4XX -0.00011 11 4YY 0.00458 12 4ZZ 0.00727 13 4XY 0.00709 14 4XZ 0.00424 15 4YZ 0.00439 16 2 C 1S 1.99226 17 2S 0.69428 18 2PX 0.72292 19 2PY 0.59350 20 2PZ 0.71612 21 3S 0.48724 22 3PX 0.20344 23 3PY 0.14072 24 3PZ 0.25682 25 4XX -0.00236 26 4YY 0.00405 27 4ZZ 0.01034 28 4XY 0.01521 29 4XZ 0.00595 30 4YZ 0.01338 31 3 C 1S 1.99199 32 2S 0.69416 33 2PX 0.61751 34 2PY 0.69853 35 2PZ 0.72963 36 3S 0.52483 37 3PX 0.18835 38 3PY 0.26075 39 3PZ 0.29563 40 4XX 0.00038 41 4YY 0.00716 42 4ZZ 0.00901 43 4XY 0.01482 44 4XZ 0.00982 45 4YZ 0.00703 46 4 H 1S 0.52433 47 2S 0.31155 48 5 H 1S 0.52656 49 2S 0.33481 50 6 H 1S 0.52548 51 2S 0.32375 52 7 H 1S 0.53820 53 2S 0.34108 54 8 H 1S 0.53669 55 2S 0.34056 56 9 H 1S 0.53602 57 2S 0.33629 58 10 O 1S 1.99241 59 2S 0.89738 60 2PX 0.82524 61 2PY 1.03476 62 2PZ 1.06346 63 3S 0.98927 64 3PX 0.44696 65 3PY 0.67024 66 3PZ 0.68782 67 4XX 0.01967 68 4YY -0.00711 69 4ZZ -0.00657 70 4XY 0.00726 71 4XZ 0.00855 72 4YZ 0.00461 73 11 H 1S 0.47851 74 2S 0.12075 75 12 O 1S 1.99246 76 2S 0.89770 77 2PX 0.92890 78 2PY 0.88645 79 2PZ 1.10553 80 3S 1.00137 81 3PX 0.56132 82 3PY 0.51687 83 3PZ 0.72345 84 4XX 0.01879 85 4YY 0.00617 86 4ZZ -0.01248 87 4XY 0.00468 88 4XZ 0.00219 89 4YZ 0.00452 90 13 H 1S 0.47040 91 2S 0.12727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137145 0.364923 -0.040069 0.371480 0.357084 0.364713 2 C 0.364923 4.737564 0.357167 -0.023128 -0.027639 -0.027407 3 C -0.040069 0.357167 4.950459 0.005238 -0.002268 -0.010704 4 H 0.371480 -0.023128 0.005238 0.545045 -0.028174 -0.029509 5 H 0.357084 -0.027639 -0.002268 -0.028174 0.584076 -0.028313 6 H 0.364713 -0.027407 -0.010704 -0.029509 -0.028313 0.565533 7 H -0.054136 0.365059 -0.062638 -0.005195 0.000443 0.006211 8 H -0.000275 -0.034188 0.338326 -0.000287 0.003095 0.000179 9 H -0.005626 -0.029585 0.346884 -0.000153 -0.000010 0.006647 10 O 0.002837 -0.051362 0.242365 -0.000057 -0.000001 -0.000044 11 H -0.000263 0.005843 -0.020427 0.000005 -0.000002 -0.000003 12 O -0.053410 0.252833 -0.041293 0.000826 0.003368 0.001984 13 H 0.007959 -0.036193 -0.013432 -0.000211 -0.000287 -0.000052 7 8 9 10 11 12 1 C -0.054136 -0.000275 -0.005626 0.002837 -0.000263 -0.053410 2 C 0.365059 -0.034188 -0.029585 -0.051362 0.005843 0.252833 3 C -0.062638 0.338326 0.346884 0.242365 -0.020427 -0.041293 4 H -0.005195 -0.000287 -0.000153 -0.000057 0.000005 0.000826 5 H 0.000443 0.003095 -0.000010 -0.000001 -0.000002 0.003368 6 H 0.006211 0.000179 0.006647 -0.000044 -0.000003 0.001984 7 H 0.668189 -0.001344 0.007816 0.000558 -0.000253 -0.044176 8 H -0.001344 0.658371 -0.050037 -0.040465 -0.001162 0.003996 9 H 0.007816 -0.050037 0.640152 -0.036859 -0.006678 0.000215 10 O 0.000558 -0.040465 -0.036859 8.259231 0.235417 -0.006988 11 H -0.000253 -0.001162 -0.006678 0.235417 0.387765 0.000270 12 O -0.044176 0.003996 0.000215 -0.006988 0.000270 8.286759 13 H -0.001246 0.001033 -0.000457 0.029325 -0.001245 0.233546 13 1 C 0.007959 2 C -0.036193 3 C -0.013432 4 H -0.000211 5 H -0.000287 6 H -0.000052 7 H -0.001246 8 H 0.001033 9 H -0.000457 10 O 0.029325 11 H -0.001245 12 O 0.233546 13 H 0.378928 Mulliken atomic charges: 1 1 C -0.452361 2 C 0.146113 3 C -0.049608 4 H 0.164121 5 H 0.138627 6 H 0.150766 7 H 0.120712 8 H 0.122757 9 H 0.127690 10 O -0.633955 11 H 0.400735 12 O -0.637931 13 H 0.402332 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001153 2 C 0.266826 3 C 0.200840 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.233220 11 H 0.000000 12 O -0.235599 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.045723 2 C 0.501578 3 C 0.465713 4 H -0.008209 5 H -0.015052 6 H -0.015618 7 H -0.106971 8 H -0.084258 9 H -0.077452 10 O -0.602300 11 H 0.241131 12 O -0.627279 13 H 0.282995 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.006843 2 C 0.394607 3 C 0.304003 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.361168 11 H 0.000000 12 O -0.344285 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.0785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4621 Y= -1.9407 Z= 0.6058 Tot= 2.5042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7816 YY= -31.8834 ZZ= -31.4610 XY= -0.7471 XZ= -3.3957 YZ= -0.8926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5937 YY= -1.5080 ZZ= -1.0856 XY= -0.7471 XZ= -3.3957 YZ= -0.8926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2380 YYY= 4.7620 ZZZ= 1.0994 XYY= -8.4469 XXY= -2.3801 XXZ= 6.7948 XZZ= -2.5766 YZZ= 1.1362 YYZ= -0.8701 XYZ= 0.2353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.5413 YYYY= -152.8143 ZZZZ= -58.9187 XXXY= 16.9694 XXXZ= -19.2636 YYYX= -6.7362 YYYZ= 2.3671 ZZZX= -0.0670 ZZZY= -0.4410 XXYY= -86.1548 XXZZ= -70.1216 YYZZ= -37.0983 XXYZ= -2.1993 YYXZ= -1.3729 ZZXY= 0.6533 N-N= 1.948703275049D+02 E-N=-1.020376874206D+03 KE= 2.671742885285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15686 29.02836 2 (A)--O -19.12774 29.02869 3 (A)--O -10.23272 15.88602 4 (A)--O -10.22944 15.88977 5 (A)--O -10.17363 15.88163 6 (A)--O -1.03198 2.42572 7 (A)--O -0.99819 2.56834 8 (A)--O -0.76361 1.57028 9 (A)--O -0.68095 1.54972 10 (A)--O -0.57997 1.54159 11 (A)--O -0.52723 1.53472 12 (A)--O -0.49544 1.50619 13 (A)--O -0.46829 1.36364 14 (A)--O -0.42644 1.30786 15 (A)--O -0.38611 1.44999 16 (A)--O -0.38120 1.40410 17 (A)--O -0.36732 1.58852 18 (A)--O -0.34799 1.76549 19 (A)--O -0.31931 1.99472 20 (A)--O -0.28189 2.14256 21 (A)--O -0.25513 2.15924 22 (A)--V 0.06112 1.26625 23 (A)--V 0.10092 1.06692 24 (A)--V 0.12263 1.27334 25 (A)--V 0.15020 1.13276 26 (A)--V 0.15496 1.11575 27 (A)--V 0.17262 1.21610 28 (A)--V 0.18302 1.15073 29 (A)--V 0.19393 1.06529 30 (A)--V 0.21029 1.87141 31 (A)--V 0.22960 1.65564 32 (A)--V 0.25903 1.84948 33 (A)--V 0.26511 1.78229 34 (A)--V 0.52381 2.24190 35 (A)--V 0.54884 1.80611 36 (A)--V 0.55286 2.27774 37 (A)--V 0.57813 1.92767 38 (A)--V 0.60675 2.35595 39 (A)--V 0.66693 2.46095 40 (A)--V 0.67923 2.06904 41 (A)--V 0.70243 2.39902 42 (A)--V 0.74415 2.53333 43 (A)--V 0.81539 2.81301 44 (A)--V 0.82304 2.87461 45 (A)--V 0.84732 2.71438 46 (A)--V 0.86038 2.66709 47 (A)--V 0.89790 2.63195 48 (A)--V 0.90704 2.71654 49 (A)--V 0.91569 2.59760 50 (A)--V 0.93058 2.62941 51 (A)--V 0.96552 2.82358 52 (A)--V 0.98210 2.57057 53 (A)--V 1.03637 3.12134 54 (A)--V 1.04721 3.09021 55 (A)--V 1.06518 2.90630 56 (A)--V 1.19782 2.83344 57 (A)--V 1.24472 3.01082 58 (A)--V 1.30432 2.70904 59 (A)--V 1.39446 2.54875 60 (A)--V 1.40225 2.51911 61 (A)--V 1.43164 2.68343 62 (A)--V 1.60117 2.72023 63 (A)--V 1.62206 2.81727 64 (A)--V 1.70655 2.81218 65 (A)--V 1.73479 2.82915 66 (A)--V 1.77997 2.95537 67 (A)--V 1.82744 3.12944 68 (A)--V 1.88768 3.08079 69 (A)--V 1.91698 3.24571 70 (A)--V 1.95930 3.45011 71 (A)--V 1.98926 3.33467 72 (A)--V 2.04736 3.65157 73 (A)--V 2.09630 3.50086 74 (A)--V 2.14177 3.53477 75 (A)--V 2.21098 3.58697 76 (A)--V 2.24813 3.63338 77 (A)--V 2.28036 3.58612 78 (A)--V 2.38282 3.71875 79 (A)--V 2.40228 3.74965 80 (A)--V 2.48229 3.98634 81 (A)--V 2.50389 3.81424 82 (A)--V 2.55584 4.01906 83 (A)--V 2.59496 3.99882 84 (A)--V 2.72642 4.27598 85 (A)--V 2.86719 4.55240 86 (A)--V 2.90223 4.57880 87 (A)--V 3.73136 10.26531 88 (A)--V 3.81060 10.50064 89 (A)--V 4.19852 10.28663 90 (A)--V 4.31460 10.31006 91 (A)--V 4.52773 10.45143 Total kinetic energy from orbitals= 2.671742885285D+02 Exact polarizability: 45.259 -1.138 39.436 -1.042 0.112 35.498 Approx polarizability: 54.772 -1.210 53.894 -0.418 0.790 49.582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003039 -0.000013807 0.000012729 2 6 -0.000008772 0.000005288 0.000006038 3 6 0.000055740 -0.000021684 0.000013063 4 1 0.000012498 -0.000003211 0.000005029 5 1 -0.000002870 0.000001623 0.000006686 6 1 -0.000005409 0.000002969 0.000000979 7 1 -0.000006991 -0.000005256 -0.000018702 8 1 -0.000009711 0.000010003 -0.000006875 9 1 -0.000002589 0.000014960 0.000000124 10 8 -0.000045720 0.000013121 -0.000004291 11 1 0.000004976 -0.000003892 -0.000006777 12 8 -0.000000903 -0.000003340 -0.000007316 13 1 0.000006712 0.000003224 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055740 RMS 0.000014254 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000003( 1) -0.000014( 14) 0.000013( 27) 2 C -0.000009( 2) 0.000005( 15) 0.000006( 28) 3 C 0.000056( 3) -0.000022( 16) 0.000013( 29) 4 H 0.000012( 4) -0.000003( 17) 0.000005( 30) 5 H -0.000003( 5) 0.000002( 18) 0.000007( 31) 6 H -0.000005( 6) 0.000003( 19) 0.000001( 32) 7 H -0.000007( 7) -0.000005( 20) -0.000019( 33) 8 H -0.000010( 8) 0.000010( 21) -0.000007( 34) 9 H -0.000003( 9) 0.000015( 22) 0.000000( 35) 10 O -0.000046( 10) 0.000013( 23) -0.000004( 36) 11 H 0.000005( 11) -0.000004( 24) -0.000007( 37) 12 O -0.000001( 12) -0.000003( 25) -0.000007( 38) 13 H 0.000007( 13) 0.000003( 26) -0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000055740 RMS 0.000014254 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 194.8703275049 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.561921923 A.U. after 9 cycles Convg = 0.4624D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.83D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15264 -19.12856 -10.23115 -10.23075 -10.17861 Alpha occ. eigenvalues -- -1.02900 -0.99785 -0.76536 -0.68177 -0.58130 Alpha occ. eigenvalues -- -0.52536 -0.49530 -0.46780 -0.42659 -0.38941 Alpha occ. eigenvalues -- -0.38445 -0.36874 -0.34699 -0.32048 -0.27824 Alpha occ. eigenvalues -- -0.25596 Alpha virt. eigenvalues -- 0.06677 0.09836 0.12245 0.15000 0.15308 Alpha virt. eigenvalues -- 0.17137 0.17981 0.19165 0.21097 0.22787 Alpha virt. eigenvalues -- 0.25622 0.26521 0.52301 0.54620 0.55319 Alpha virt. eigenvalues -- 0.57440 0.60568 0.66656 0.67863 0.70054 Alpha virt. eigenvalues -- 0.74388 0.81588 0.82598 0.84684 0.86118 Alpha virt. eigenvalues -- 0.89346 0.90441 0.91353 0.93096 0.96788 Alpha virt. eigenvalues -- 0.97790 1.03533 1.04957 1.06664 1.19843 Alpha virt. eigenvalues -- 1.24621 1.30528 1.39324 1.40170 1.43034 Alpha virt. eigenvalues -- 1.60231 1.62280 1.70854 1.73374 1.78136 Alpha virt. eigenvalues -- 1.82458 1.88694 1.91668 1.95850 1.98770 Alpha virt. eigenvalues -- 2.04864 2.09702 2.14191 2.20730 2.24456 Alpha virt. eigenvalues -- 2.28082 2.38452 2.40272 2.48192 2.50455 Alpha virt. eigenvalues -- 2.55438 2.59493 2.72585 2.86898 2.90174 Alpha virt. eigenvalues -- 3.73353 3.81179 4.19599 4.31375 4.52654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143513 0.361985 -0.039478 0.369845 0.356506 0.363827 2 C 0.361985 4.738435 0.358741 -0.023282 -0.027217 -0.027110 3 C -0.039478 0.358741 4.941077 0.005268 -0.002218 -0.010519 4 H 0.369845 -0.023282 0.005268 0.556254 -0.028989 -0.030374 5 H 0.356506 -0.027217 -0.002218 -0.028989 0.586670 -0.028355 6 H 0.363827 -0.027110 -0.010519 -0.030374 -0.028355 0.568416 7 H -0.054864 0.365019 -0.061839 -0.005242 0.000525 0.006260 8 H -0.000326 -0.034814 0.338573 -0.000294 0.003137 0.000179 9 H -0.005881 -0.029793 0.346761 -0.000152 -0.000018 0.006690 10 O 0.002872 -0.051769 0.244829 -0.000058 -0.000002 -0.000045 11 H -0.000260 0.005765 -0.019964 0.000005 -0.000002 -0.000003 12 O -0.053525 0.253246 -0.041507 0.000915 0.003375 0.002131 13 H 0.007976 -0.036434 -0.013092 -0.000215 -0.000282 -0.000049 7 8 9 10 11 12 1 C -0.054864 -0.000326 -0.005881 0.002872 -0.000260 -0.053525 2 C 0.365019 -0.034814 -0.029793 -0.051769 0.005765 0.253246 3 C -0.061839 0.338573 0.346761 0.244829 -0.019964 -0.041507 4 H -0.005242 -0.000294 -0.000152 -0.000058 0.000005 0.000915 5 H 0.000525 0.003137 -0.000018 -0.000002 -0.000002 0.003375 6 H 0.006260 0.000179 0.006690 -0.000045 -0.000003 0.002131 7 H 0.667747 -0.001489 0.007819 0.000694 -0.000255 -0.044206 8 H -0.001489 0.658620 -0.050361 -0.040331 -0.001106 0.004002 9 H 0.007819 -0.050361 0.641328 -0.036698 -0.006642 0.000083 10 O 0.000694 -0.040331 -0.036698 8.253428 0.236877 -0.007002 11 H -0.000255 -0.001106 -0.006642 0.236877 0.380742 0.000265 12 O -0.044206 0.004002 0.000083 -0.007002 0.000265 8.288898 13 H -0.001239 0.001050 -0.000466 0.029666 -0.001221 0.234569 13 1 C 0.007976 2 C -0.036434 3 C -0.013092 4 H -0.000215 5 H -0.000282 6 H -0.000049 7 H -0.001239 8 H 0.001050 9 H -0.000466 10 O 0.029666 11 H -0.001221 12 O 0.234569 13 H 0.373945 Mulliken atomic charges: 1 1 C -0.452190 2 C 0.147229 3 C -0.046631 4 H 0.156320 5 H 0.136871 6 H 0.148953 7 H 0.121071 8 H 0.123159 9 H 0.127332 10 O -0.632460 11 H 0.405799 12 O -0.641245 13 H 0.405791 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010046 2 C 0.268300 3 C 0.203860 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.226660 11 H 0.000000 12 O -0.235454 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.048504 2 C 0.501200 3 C 0.465839 4 H -0.015497 5 H -0.017113 6 H -0.017555 7 H -0.106753 8 H -0.084087 9 H -0.078088 10 O -0.602461 11 H 0.249526 12 O -0.631991 13 H 0.288476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001661 2 C 0.394446 3 C 0.303664 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.352935 11 H 0.000000 12 O -0.343515 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.1349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6795 Y= -1.9352 Z= 0.6107 Tot= 2.6341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8462 YY= -31.8833 ZZ= -31.4723 XY= -0.7088 XZ= -3.4023 YZ= -0.8939 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5544 YY= -1.4827 ZZ= -1.0717 XY= -0.7088 XZ= -3.4023 YZ= -0.8939 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8527 YYY= 4.8197 ZZZ= 1.0882 XYY= -8.6752 XXY= -2.3669 XXZ= 6.8778 XZZ= -2.7205 YZZ= 1.1438 YYZ= -0.8620 XYZ= 0.2584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.3779 YYYY= -152.7959 ZZZZ= -58.9634 XXXY= 17.3920 XXXZ= -19.2921 YYYX= -6.6335 YYYZ= 2.3533 ZZZX= -0.0988 ZZZY= -0.4318 XXYY= -86.2904 XXZZ= -70.2178 YYZZ= -37.1105 XXYZ= -2.2060 YYXZ= -1.3808 ZZXY= 0.6978 N-N= 1.948703275049D+02 E-N=-1.020366471781D+03 KE= 2.671710056173D+02 Exact polarizability: 45.233 -1.144 39.450 -1.013 0.109 35.517 Approx polarizability: 54.741 -1.251 53.923 -0.371 0.788 49.611 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065751 0.000029014 0.000018677 2 6 -0.000690335 0.000177123 0.000050055 3 6 -0.001261719 0.000328546 -0.000239580 4 1 0.000155692 0.000175991 -0.000078417 5 1 -0.000086464 -0.000080334 0.000009751 6 1 -0.000061738 -0.000027447 0.000085795 7 1 0.000060421 -0.000031334 0.000008313 8 1 0.000068802 -0.000078808 0.000026592 9 1 0.000081776 -0.000081645 0.000065201 10 8 0.001697042 -0.000383682 0.000285335 11 1 -0.000428181 0.000109294 -0.000147572 12 8 0.000791462 -0.000012516 -0.000183806 13 1 -0.000392509 -0.000124200 0.000099656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697042 RMS 0.000410126 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 194.8703275049 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.559747824 A.U. after 9 cycles Convg = 0.4606D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.16111 -19.12695 -10.23432 -10.22813 -10.16867 Alpha occ. eigenvalues -- -1.03521 -0.99831 -0.76203 -0.68010 -0.57862 Alpha occ. eigenvalues -- -0.52929 -0.49551 -0.46893 -0.42642 -0.38323 Alpha occ. eigenvalues -- -0.37774 -0.36634 -0.34808 -0.31810 -0.28553 Alpha occ. eigenvalues -- -0.25430 Alpha virt. eigenvalues -- 0.05524 0.10302 0.12257 0.15009 0.15611 Alpha virt. eigenvalues -- 0.17446 0.18616 0.19672 0.21025 0.23126 Alpha virt. eigenvalues -- 0.26195 0.26511 0.52451 0.55104 0.55272 Alpha virt. eigenvalues -- 0.58173 0.60801 0.66733 0.67977 0.70430 Alpha virt. eigenvalues -- 0.74449 0.81332 0.82152 0.84761 0.85967 Alpha virt. eigenvalues -- 0.90216 0.90865 0.91876 0.93038 0.96277 Alpha virt. eigenvalues -- 0.98685 1.03739 1.04490 1.06385 1.19716 Alpha virt. eigenvalues -- 1.24334 1.30333 1.39550 1.40282 1.43305 Alpha virt. eigenvalues -- 1.60001 1.62131 1.70442 1.73588 1.77863 Alpha virt. eigenvalues -- 1.83029 1.88840 1.91721 1.96010 1.99078 Alpha virt. eigenvalues -- 2.04617 2.09551 2.14167 2.21463 2.25169 Alpha virt. eigenvalues -- 2.27985 2.38113 2.40177 2.48266 2.50325 Alpha virt. eigenvalues -- 2.55728 2.59507 2.72700 2.86528 2.90284 Alpha virt. eigenvalues -- 3.72898 3.80959 4.20091 4.31552 4.52894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131330 0.367510 -0.040645 0.372936 0.357644 0.365559 2 C 0.367510 4.737367 0.355318 -0.022964 -0.028057 -0.027695 3 C -0.040645 0.355318 4.960310 0.005205 -0.002313 -0.010887 4 H 0.372936 -0.022964 0.005205 0.534086 -0.027370 -0.028662 5 H 0.357644 -0.028057 -0.002313 -0.027370 0.581489 -0.028272 6 H 0.365559 -0.027695 -0.010887 -0.028662 -0.028272 0.562677 7 H -0.053409 0.365089 -0.063446 -0.005148 0.000358 0.006165 8 H -0.000223 -0.033561 0.338060 -0.000281 0.003057 0.000178 9 H -0.005369 -0.029365 0.346961 -0.000153 -0.000002 0.006611 10 O 0.002803 -0.050949 0.239803 -0.000056 0.000000 -0.000043 11 H -0.000266 0.005921 -0.020897 0.000005 -0.000002 -0.000002 12 O -0.053291 0.252355 -0.041065 0.000742 0.003362 0.001836 13 H 0.007942 -0.035949 -0.013776 -0.000207 -0.000291 -0.000056 7 8 9 10 11 12 1 C -0.053409 -0.000223 -0.005369 0.002803 -0.000266 -0.053291 2 C 0.365089 -0.033561 -0.029365 -0.050949 0.005921 0.252355 3 C -0.063446 0.338060 0.346961 0.239803 -0.020897 -0.041065 4 H -0.005148 -0.000281 -0.000153 -0.000056 0.000005 0.000742 5 H 0.000358 0.003057 -0.000002 0.000000 -0.000002 0.003362 6 H 0.006165 0.000178 0.006611 -0.000043 -0.000002 0.001836 7 H 0.668644 -0.001204 0.007817 0.000424 -0.000251 -0.044157 8 H -0.001204 0.658142 -0.049722 -0.040600 -0.001217 0.003991 9 H 0.007817 -0.049722 0.639001 -0.037020 -0.006712 0.000344 10 O 0.000424 -0.040600 -0.037020 8.265143 0.233850 -0.006975 11 H -0.000251 -0.001217 -0.006712 0.233850 0.394959 0.000275 12 O -0.044157 0.003991 0.000344 -0.006975 0.000275 8.284690 13 H -0.001254 0.001015 -0.000449 0.028984 -0.001270 0.232461 13 1 C 0.007942 2 C -0.035949 3 C -0.013776 4 H -0.000207 5 H -0.000291 6 H -0.000056 7 H -0.001254 8 H 0.001015 9 H -0.000449 10 O 0.028984 11 H -0.001270 12 O 0.232461 13 H 0.384009 Mulliken atomic charges: 1 1 C -0.452519 2 C 0.144979 3 C -0.052628 4 H 0.171868 5 H 0.140397 6 H 0.152589 7 H 0.120372 8 H 0.122363 9 H 0.128058 10 O -0.635362 11 H 0.395609 12 O -0.634569 13 H 0.398842 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012335 2 C 0.265351 3 C 0.197794 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.239753 11 H 0.000000 12 O -0.235727 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.042895 2 C 0.501970 3 C 0.465524 4 H -0.000956 5 H -0.012937 6 H -0.013661 7 H -0.107195 8 H -0.084423 9 H -0.076814 10 O -0.601969 11 H 0.232590 12 O -0.622429 13 H 0.277404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015342 2 C 0.394776 3 C 0.304286 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.369379 11 H 0.000000 12 O -0.345025 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.0246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2447 Y= -1.9461 Z= 0.6007 Tot= 2.3869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7196 YY= -31.8838 ZZ= -31.4499 XY= -0.7858 XZ= -3.3884 YZ= -0.8913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6315 YY= -1.5327 ZZ= -1.0988 XY= -0.7858 XZ= -3.3884 YZ= -0.8913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6232 YYY= 4.7043 ZZZ= 1.1102 XYY= -8.2179 XXY= -2.3930 XXZ= 6.7112 XZZ= -2.4326 YZZ= 1.1287 YYZ= -0.8783 XYZ= 0.2121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7460 YYYY= -152.8355 ZZZZ= -58.8751 XXXY= 16.5422 XXXZ= -19.2284 YYYX= -6.8386 YYYZ= 2.3813 ZZZX= -0.0342 ZZZY= -0.4500 XXYY= -86.0221 XXZZ= -70.0285 YYZZ= -37.0867 XXYZ= -2.1916 YYXZ= -1.3647 ZZXY= 0.6085 N-N= 1.948703275049D+02 E-N=-1.020386965800D+03 KE= 2.671776009266D+02 Exact polarizability: 45.298 -1.132 39.423 -1.072 0.115 35.479 Approx polarizability: 54.825 -1.170 53.871 -0.467 0.790 49.557 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058530 -0.000005552 -0.000006460 2 6 0.000698998 -0.000177674 -0.000034729 3 6 0.001187471 -0.000246751 0.000225073 4 1 -0.000149619 -0.000145756 0.000073062 5 1 0.000093891 0.000080707 0.000000977 6 1 0.000070532 0.000021831 -0.000074994 7 1 -0.000046458 0.000011046 -0.000044771 8 1 -0.000061584 0.000046918 -0.000027092 9 1 -0.000087983 0.000060092 -0.000045508 10 8 -0.001625068 0.000336601 -0.000280383 11 1 0.000388965 -0.000115452 0.000144250 12 8 -0.000768710 0.000005192 0.000171210 13 1 0.000358097 0.000128799 -0.000100635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625068 RMS 0.000390257 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 194.8703275049 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.562267235 A.U. after 9 cycles Convg = 0.3286D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15586 -19.12975 -10.23061 -10.22908 -10.17195 Alpha occ. eigenvalues -- -1.03144 -0.99942 -0.76263 -0.67934 -0.57941 Alpha occ. eigenvalues -- -0.52628 -0.49522 -0.46733 -0.42524 -0.38556 Alpha occ. eigenvalues -- -0.37999 -0.36623 -0.34753 -0.32003 -0.28061 Alpha occ. eigenvalues -- -0.25659 Alpha virt. eigenvalues -- 0.06231 0.10322 0.12226 0.15059 0.15667 Alpha virt. eigenvalues -- 0.17493 0.18410 0.19712 0.21177 0.23019 Alpha virt. eigenvalues -- 0.25988 0.26633 0.52594 0.55010 0.55437 Alpha virt. eigenvalues -- 0.57875 0.60780 0.66775 0.68142 0.70295 Alpha virt. eigenvalues -- 0.74487 0.81508 0.82273 0.84728 0.86229 Alpha virt. eigenvalues -- 0.89986 0.90844 0.91681 0.93219 0.96596 Alpha virt. eigenvalues -- 0.98368 1.03446 1.04715 1.06363 1.19793 Alpha virt. eigenvalues -- 1.24451 1.30454 1.39479 1.40285 1.43169 Alpha virt. eigenvalues -- 1.60130 1.62287 1.70704 1.73399 1.78062 Alpha virt. eigenvalues -- 1.82792 1.88735 1.91780 1.96019 1.99031 Alpha virt. eigenvalues -- 2.04882 2.09681 2.14199 2.21211 2.24940 Alpha virt. eigenvalues -- 2.28110 2.38395 2.40248 2.48307 2.50272 Alpha virt. eigenvalues -- 2.55623 2.59540 2.72710 2.86816 2.90150 Alpha virt. eigenvalues -- 3.73084 3.80957 4.19976 4.31649 4.52847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.132538 0.366432 -0.040356 0.370387 0.359693 0.365274 2 C 0.366432 4.740480 0.358968 -0.023629 -0.027409 -0.027744 3 C -0.040356 0.358968 4.945969 0.005263 -0.002200 -0.010580 4 H 0.370387 -0.023629 0.005263 0.551791 -0.027862 -0.029984 5 H 0.359693 -0.027409 -0.002200 -0.027862 0.571850 -0.027523 6 H 0.365274 -0.027744 -0.010580 -0.029984 -0.027523 0.564461 7 H -0.053600 0.365078 -0.062100 -0.005235 0.000383 0.006191 8 H -0.000282 -0.034078 0.342495 -0.000278 0.002998 0.000163 9 H -0.005461 -0.030113 0.347825 -0.000152 -0.000020 0.006558 10 O 0.002803 -0.051075 0.240677 -0.000058 0.000000 -0.000042 11 H -0.000261 0.005820 -0.020540 0.000005 -0.000002 -0.000003 12 O -0.053052 0.250407 -0.041141 0.000821 0.003309 0.001894 13 H 0.008001 -0.036866 -0.013530 -0.000216 -0.000285 -0.000053 7 8 9 10 11 12 1 C -0.053600 -0.000282 -0.005461 0.002803 -0.000261 -0.053052 2 C 0.365078 -0.034078 -0.030113 -0.051075 0.005820 0.250407 3 C -0.062100 0.342495 0.347825 0.240677 -0.020540 -0.041141 4 H -0.005235 -0.000278 -0.000152 -0.000058 0.000005 0.000821 5 H 0.000383 0.002998 -0.000020 0.000000 -0.000002 0.003309 6 H 0.006191 0.000163 0.006558 -0.000042 -0.000003 0.001894 7 H 0.668115 -0.001430 0.007777 0.000608 -0.000253 -0.044548 8 H -0.001430 0.643783 -0.048828 -0.039876 -0.001109 0.003930 9 H 0.007777 -0.048828 0.637476 -0.036944 -0.006616 0.000085 10 O 0.000608 -0.039876 -0.036944 8.262463 0.235878 -0.007109 11 H -0.000253 -0.001109 -0.006616 0.235878 0.386384 0.000270 12 O -0.044548 0.003930 0.000085 -0.007109 0.000270 8.294937 13 H -0.001231 0.001031 -0.000445 0.030046 -0.001275 0.232486 13 1 C 0.008001 2 C -0.036866 3 C -0.013530 4 H -0.000216 5 H -0.000285 6 H -0.000053 7 H -0.001231 8 H 0.001031 9 H -0.000445 10 O 0.030046 11 H -0.001275 12 O 0.232486 13 H 0.383429 Mulliken atomic charges: 1 1 C -0.452116 2 C 0.143729 3 C -0.050750 4 H 0.159149 5 H 0.147068 6 H 0.151388 7 H 0.120246 8 H 0.131480 9 H 0.128858 10 O -0.637370 11 H 0.401700 12 O -0.642292 13 H 0.398909 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005489 2 C 0.263976 3 C 0.209589 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.235670 11 H 0.000000 12 O -0.243384 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044799 2 C 0.502458 3 C 0.463049 4 H -0.011897 5 H -0.008282 6 H -0.014894 7 H -0.107268 8 H -0.076143 9 H -0.075942 10 O -0.606174 11 H 0.242357 12 O -0.631387 13 H 0.279324 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009726 2 C 0.395190 3 C 0.310964 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.363817 11 H 0.000000 12 O -0.352063 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 471.9975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4567 Y= -2.1297 Z= 0.6054 Tot= 2.6503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7849 YY= -31.7875 ZZ= -31.4445 XY= -0.7957 XZ= -3.4021 YZ= -0.8787 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5541 YY= -1.4485 ZZ= -1.1055 XY= -0.7957 XZ= -3.4021 YZ= -0.8787 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2671 YYY= 4.0079 ZZZ= 1.1233 XYY= -8.3795 XXY= -2.7804 XXZ= 6.8324 XZZ= -2.5756 YZZ= 1.0204 YYZ= -0.9293 XYZ= 0.2596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.7390 YYYY= -152.2383 ZZZZ= -58.8517 XXXY= 16.5929 XXXZ= -19.2532 YYYX= -6.9201 YYYZ= 2.4470 ZZZX= -0.0718 ZZZY= -0.4329 XXYY= -85.7610 XXZZ= -70.0892 YYZZ= -37.0119 XXYZ= -2.1418 YYXZ= -1.4235 ZZXY= 0.6162 N-N= 1.948703275049D+02 E-N=-1.020402911592D+03 KE= 2.671752643925D+02 Exact polarizability: 45.254 -1.124 39.286 -1.045 0.062 35.449 Approx polarizability: 54.769 -1.193 53.613 -0.424 0.713 49.498 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128460 -0.000096559 -0.000041314 2 6 0.000045255 -0.001335102 -0.000184707 3 6 0.000464110 -0.000682335 -0.000090354 4 1 0.000105009 -0.000009895 -0.000085600 5 1 0.000002951 0.000213223 0.000147212 6 1 -0.000014162 -0.000116900 -0.000039697 7 1 0.000007219 0.000097221 0.000026171 8 1 -0.000003662 0.000354586 0.000167307 9 1 -0.000042715 -0.000030936 -0.000070443 10 8 -0.000337979 0.000951768 0.000093092 11 1 0.000042558 -0.000471763 -0.000139912 12 8 0.000016586 0.001798250 0.000177112 13 1 -0.000156710 -0.000671558 0.000041132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798250 RMS 0.000447882 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 194.8703275049 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.559381714 A.U. after 9 cycles Convg = 0.3137D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.75D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15789 -19.12576 -10.23484 -10.22982 -10.17532 Alpha occ. eigenvalues -- -1.03262 -0.99690 -0.76461 -0.68258 -0.58056 Alpha occ. eigenvalues -- -0.52823 -0.49569 -0.46925 -0.42768 -0.38692 Alpha occ. eigenvalues -- -0.38218 -0.36840 -0.34849 -0.31852 -0.28317 Alpha occ. eigenvalues -- -0.25366 Alpha virt. eigenvalues -- 0.05984 0.09835 0.12274 0.14951 0.15361 Alpha virt. eigenvalues -- 0.17044 0.18200 0.19092 0.20886 0.22902 Alpha virt. eigenvalues -- 0.25822 0.26388 0.52168 0.54752 0.55136 Alpha virt. eigenvalues -- 0.57749 0.60570 0.66610 0.67702 0.70191 Alpha virt. eigenvalues -- 0.74340 0.81540 0.82318 0.84769 0.85851 Alpha virt. eigenvalues -- 0.89586 0.90562 0.91448 0.92909 0.96511 Alpha virt. eigenvalues -- 0.98057 1.03824 1.04720 1.06686 1.19765 Alpha virt. eigenvalues -- 1.24494 1.30409 1.39411 1.40164 1.43162 Alpha virt. eigenvalues -- 1.60100 1.62125 1.70605 1.73557 1.77930 Alpha virt. eigenvalues -- 1.82696 1.88799 1.91615 1.95840 1.98820 Alpha virt. eigenvalues -- 2.04590 2.09578 2.14155 2.20985 2.24683 Alpha virt. eigenvalues -- 2.27961 2.38169 2.40204 2.48148 2.50508 Alpha virt. eigenvalues -- 2.55544 2.59452 2.72574 2.86617 2.90299 Alpha virt. eigenvalues -- 3.73180 3.81168 4.19726 4.31270 4.52699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142053 0.363320 -0.039768 0.372523 0.354273 0.364150 2 C 0.363320 4.735030 0.355196 -0.022633 -0.027861 -0.027064 3 C -0.039768 0.355196 4.955427 0.005214 -0.002340 -0.010833 4 H 0.372523 -0.022633 0.005214 0.538368 -0.028483 -0.029039 5 H 0.354273 -0.027861 -0.002340 -0.028483 0.596548 -0.029109 6 H 0.364150 -0.027064 -0.010833 -0.029039 -0.029109 0.566600 7 H -0.054681 0.365028 -0.063187 -0.005157 0.000505 0.006232 8 H -0.000272 -0.034275 0.333855 -0.000296 0.003196 0.000196 9 H -0.005798 -0.029056 0.345937 -0.000154 0.000001 0.006738 10 O 0.002871 -0.051648 0.244021 -0.000056 -0.000002 -0.000046 11 H -0.000266 0.005866 -0.020308 0.000005 -0.000002 -0.000003 12 O -0.053766 0.255166 -0.041441 0.000830 0.003427 0.002075 13 H 0.007917 -0.035531 -0.013334 -0.000206 -0.000288 -0.000052 7 8 9 10 11 12 1 C -0.054681 -0.000272 -0.005798 0.002871 -0.000266 -0.053766 2 C 0.365028 -0.034275 -0.029056 -0.051648 0.005866 0.255166 3 C -0.063187 0.333855 0.345937 0.244021 -0.020308 -0.041441 4 H -0.005157 -0.000296 -0.000154 -0.000056 0.000005 0.000830 5 H 0.000505 0.003196 0.000001 -0.000002 -0.000002 0.003427 6 H 0.006232 0.000196 0.006738 -0.000046 -0.000003 0.002075 7 H 0.668278 -0.001253 0.007857 0.000507 -0.000254 -0.043805 8 H -0.001253 0.673330 -0.051258 -0.041058 -0.001216 0.004063 9 H 0.007857 -0.051258 0.642837 -0.036776 -0.006741 0.000349 10 O 0.000507 -0.041058 -0.036776 8.255998 0.234948 -0.006872 11 H -0.000254 -0.001216 -0.006741 0.234948 0.389140 0.000270 12 O -0.043805 0.004063 0.000349 -0.006872 0.000270 8.278661 13 H -0.001260 0.001034 -0.000468 0.028618 -0.001216 0.234551 13 1 C 0.007917 2 C -0.035531 3 C -0.013334 4 H -0.000206 5 H -0.000288 6 H -0.000052 7 H -0.001260 8 H 0.001034 9 H -0.000468 10 O 0.028618 11 H -0.001216 12 O 0.234551 13 H 0.374513 Mulliken atomic charges: 1 1 C -0.452558 2 C 0.148463 3 C -0.048439 4 H 0.169084 5 H 0.130134 6 H 0.150155 7 H 0.121190 8 H 0.113952 9 H 0.126532 10 O -0.630504 11 H 0.399777 12 O -0.633507 13 H 0.405722 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003184 2 C 0.269653 3 C 0.192044 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.230728 11 H 0.000000 12 O -0.227785 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.046611 2 C 0.500819 3 C 0.468353 4 H -0.004505 5 H -0.021843 6 H -0.016321 7 H -0.106710 8 H -0.092480 9 H -0.078954 10 O -0.598413 11 H 0.239932 12 O -0.623070 13 H 0.286582 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003942 2 C 0.394109 3 C 0.296918 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.358481 11 H 0.000000 12 O -0.336488 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.1615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4676 Y= -1.7509 Z= 0.6065 Tot= 2.3638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7784 YY= -31.9814 ZZ= -31.4777 XY= -0.6981 XZ= -3.3891 YZ= -0.9070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6341 YY= -1.5689 ZZ= -1.0652 XY= -0.6981 XZ= -3.3891 YZ= -0.9070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2113 YYY= 5.5216 ZZZ= 1.0760 XYY= -8.5141 XXY= -1.9785 XXZ= 6.7579 XZZ= -2.5776 YZZ= 1.2525 YYZ= -0.8098 XYZ= 0.2107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.3465 YYYY= -153.4087 ZZZZ= -58.9866 XXXY= 17.3479 XXXZ= -19.2721 YYYX= -6.5503 YYYZ= 2.2845 ZZZX= -0.0615 ZZZY= -0.4500 XXYY= -86.5540 XXZZ= -70.1549 YYZZ= -37.1866 XXYZ= -2.2577 YYXZ= -1.3217 ZZXY= 0.6906 N-N= 1.948703275049D+02 E-N=-1.020350480024D+03 KE= 2.671732894187D+02 Exact polarizability: 45.266 -1.151 39.592 -1.039 0.164 35.546 Approx polarizability: 54.780 -1.226 54.191 -0.413 0.869 49.668 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134559 0.000144728 0.000056824 2 6 -0.000033499 0.001318010 0.000197137 3 6 -0.000542373 0.000790048 0.000076400 4 1 -0.000120098 0.000038607 0.000083078 5 1 0.000004419 -0.000234859 -0.000138336 6 1 0.000021608 0.000106178 0.000047356 7 1 0.000005802 -0.000114132 -0.000062919 8 1 0.000009451 -0.000414621 -0.000170780 9 1 0.000033513 0.000003253 0.000088876 10 8 0.000408229 -0.001005741 -0.000071855 11 1 -0.000049815 0.000472457 0.000123811 12 8 -0.000000914 -0.001784034 -0.000187191 13 1 0.000129119 0.000680106 -0.000042403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784034 RMS 0.000458680 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 194.8703275049 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.560367071 A.U. after 8 cycles Convg = 0.9404D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15706 -19.12778 -10.23330 -10.22872 -10.17375 Alpha occ. eigenvalues -- -1.03218 -0.99822 -0.76353 -0.68120 -0.57989 Alpha occ. eigenvalues -- -0.52759 -0.49526 -0.46838 -0.42659 -0.38624 Alpha occ. eigenvalues -- -0.38104 -0.36736 -0.34815 -0.31936 -0.28204 Alpha occ. eigenvalues -- -0.25498 Alpha virt. eigenvalues -- 0.05986 0.10126 0.12148 0.15000 0.15562 Alpha virt. eigenvalues -- 0.17152 0.18442 0.19388 0.21014 0.22999 Alpha virt. eigenvalues -- 0.25886 0.26485 0.52338 0.54910 0.55271 Alpha virt. eigenvalues -- 0.57818 0.60656 0.66754 0.67918 0.70263 Alpha virt. eigenvalues -- 0.74392 0.81561 0.82253 0.84741 0.85954 Alpha virt. eigenvalues -- 0.89829 0.90721 0.91534 0.93118 0.96498 Alpha virt. eigenvalues -- 0.98195 1.03606 1.04709 1.06532 1.19753 Alpha virt. eigenvalues -- 1.24500 1.30437 1.39441 1.40219 1.43169 Alpha virt. eigenvalues -- 1.60086 1.62202 1.70678 1.73492 1.78014 Alpha virt. eigenvalues -- 1.82761 1.88769 1.91705 1.95930 1.98911 Alpha virt. eigenvalues -- 2.04706 2.09632 2.14184 2.21095 2.24801 Alpha virt. eigenvalues -- 2.28010 2.38262 2.40220 2.48233 2.50380 Alpha virt. eigenvalues -- 2.55605 2.59500 2.72655 2.86712 2.90232 Alpha virt. eigenvalues -- 3.73132 3.81053 4.19851 4.31421 4.52813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137689 0.364397 -0.040017 0.372299 0.358105 0.362217 2 C 0.364397 4.737172 0.356411 -0.022997 -0.027347 -0.027778 3 C -0.040017 0.356411 4.951739 0.005211 -0.002148 -0.011021 4 H 0.372299 -0.022997 0.005211 0.540667 -0.027436 -0.030108 5 H 0.358105 -0.027347 -0.002148 -0.027436 0.579126 -0.028844 6 H 0.362217 -0.027778 -0.011021 -0.030108 -0.028844 0.578506 7 H -0.053175 0.368446 -0.061749 -0.005132 0.000363 0.006211 8 H -0.000264 -0.033646 0.339581 -0.000282 0.003062 0.000181 9 H -0.005783 -0.029890 0.343154 -0.000161 -0.000007 0.006884 10 O 0.002847 -0.051475 0.242999 -0.000057 -0.000002 -0.000046 11 H -0.000267 0.005851 -0.020298 0.000005 -0.000002 -0.000002 12 O -0.053431 0.252178 -0.041381 0.000870 0.003337 0.002042 13 H 0.007962 -0.036408 -0.013352 -0.000208 -0.000285 -0.000054 7 8 9 10 11 12 1 C -0.053175 -0.000264 -0.005783 0.002847 -0.000267 -0.053431 2 C 0.368446 -0.033646 -0.029890 -0.051475 0.005851 0.252178 3 C -0.061749 0.339581 0.343154 0.242999 -0.020298 -0.041381 4 H -0.005132 -0.000282 -0.000161 -0.000057 0.000005 0.000870 5 H 0.000363 0.003062 -0.000007 -0.000002 -0.000002 0.003337 6 H 0.006211 0.000181 0.006884 -0.000046 -0.000002 0.002042 7 H 0.652686 -0.001388 0.007818 0.000504 -0.000245 -0.043543 8 H -0.001388 0.653632 -0.050749 -0.040115 -0.001158 0.003974 9 H 0.007818 -0.050749 0.654435 -0.037433 -0.006841 0.000281 10 O 0.000504 -0.040115 -0.037433 8.256398 0.234617 -0.006983 11 H -0.000245 -0.001158 -0.006841 0.234617 0.390613 0.000274 12 O -0.043543 0.003974 0.000281 -0.006983 0.000274 8.288975 13 H -0.001197 0.001031 -0.000449 0.029343 -0.001256 0.233688 13 1 C 0.007962 2 C -0.036408 3 C -0.013352 4 H -0.000208 5 H -0.000285 6 H -0.000054 7 H -0.001197 8 H 0.001031 9 H -0.000449 10 O 0.029343 11 H -0.001256 12 O 0.233688 13 H 0.378889 Mulliken atomic charges: 1 1 C -0.452579 2 C 0.145084 3 C -0.049129 4 H 0.167329 5 H 0.142076 6 H 0.141813 7 H 0.130401 8 H 0.126141 9 H 0.118740 10 O -0.630599 11 H 0.398709 12 O -0.640285 13 H 0.402298 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001361 2 C 0.275485 3 C 0.195752 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.231889 11 H 0.000000 12 O -0.237987 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.046700 2 C 0.497037 3 C 0.467884 4 H -0.005738 5 H -0.012509 6 H -0.022543 7 H -0.098199 8 H -0.081861 9 H -0.084833 10 O -0.598517 11 H 0.238294 12 O -0.628632 13 H 0.282915 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005910 2 C 0.398838 3 C 0.301191 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.360222 11 H 0.000000 12 O -0.345717 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.0900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4572 Y= -1.9411 Z= 0.4352 Tot= 2.4659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7893 YY= -31.8747 ZZ= -31.4774 XY= -0.7556 XZ= -3.4575 YZ= -0.8332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5912 YY= -1.4942 ZZ= -1.0970 XY= -0.7556 XZ= -3.4575 YZ= -0.8332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1261 YYY= 4.6660 ZZZ= 0.6161 XYY= -8.4282 XXY= -2.3452 XXZ= 6.4290 XZZ= -2.5816 YZZ= 1.2048 YYZ= -1.0384 XYZ= 0.2578 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.5834 YYYY= -152.6676 ZZZZ= -58.9559 XXXY= 16.9407 XXXZ= -19.6002 YYYX= -6.7962 YYYZ= 2.4982 ZZZX= -0.2576 ZZZY= -0.2636 XXYY= -86.1075 XXZZ= -70.2628 YYZZ= -37.1534 XXYZ= -2.0272 YYXZ= -1.4337 ZZXY= 0.6616 N-N= 1.948703275049D+02 E-N=-1.020374202218D+03 KE= 2.671746810108D+02 Exact polarizability: 45.289 -1.141 39.384 -1.023 0.064 35.538 Approx polarizability: 54.810 -1.216 53.821 -0.398 0.698 49.650 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019714 -0.000020902 -0.000207037 2 6 0.000053563 -0.000273127 -0.000797811 3 6 -0.000218903 -0.000035355 -0.000700293 4 1 -0.000081060 -0.000067496 -0.000083354 5 1 0.000030651 0.000125315 -0.000043699 6 1 -0.000015724 -0.000016705 0.000282596 7 1 0.000072830 -0.000021698 0.000412806 8 1 0.000008254 0.000102697 0.000027443 9 1 0.000033232 -0.000009515 0.000393841 10 8 0.000285179 0.000116845 0.000782798 11 1 -0.000109221 -0.000168865 -0.000492091 12 8 -0.000150805 0.000216562 0.000977812 13 1 0.000072290 0.000052244 -0.000553011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977812 RMS 0.000323760 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8703275049 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 194.8703275049 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.561267815 A.U. after 9 cycles Convg = 0.2585D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15668 -19.12773 -10.23215 -10.23019 -10.17352 Alpha occ. eigenvalues -- -1.03179 -0.99817 -0.76370 -0.68072 -0.58007 Alpha occ. eigenvalues -- -0.52689 -0.49564 -0.46821 -0.42631 -0.38601 Alpha occ. eigenvalues -- -0.38136 -0.36728 -0.34784 -0.31927 -0.28174 Alpha occ. eigenvalues -- -0.25530 Alpha virt. eigenvalues -- 0.06235 0.10032 0.12382 0.15034 0.15416 Alpha virt. eigenvalues -- 0.17332 0.18193 0.19437 0.21046 0.22921 Alpha virt. eigenvalues -- 0.25919 0.26539 0.52423 0.54856 0.55298 Alpha virt. eigenvalues -- 0.57806 0.60694 0.66630 0.67927 0.70224 Alpha virt. eigenvalues -- 0.74436 0.81514 0.82351 0.84722 0.86117 Alpha virt. eigenvalues -- 0.89749 0.90660 0.91621 0.93010 0.96609 Alpha virt. eigenvalues -- 0.98228 1.03667 1.04732 1.06504 1.19810 Alpha virt. eigenvalues -- 1.24443 1.30425 1.39449 1.40230 1.43159 Alpha virt. eigenvalues -- 1.60147 1.62208 1.70630 1.73465 1.77979 Alpha virt. eigenvalues -- 1.82727 1.88766 1.91690 1.95928 1.98939 Alpha virt. eigenvalues -- 2.04766 2.09628 2.14170 2.21101 2.24822 Alpha virt. eigenvalues -- 2.28061 2.38301 2.40235 2.48223 2.50396 Alpha virt. eigenvalues -- 2.55561 2.59491 2.72628 2.86724 2.90213 Alpha virt. eigenvalues -- 3.73138 3.81067 4.19851 4.31497 4.52732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136810 0.365452 -0.040114 0.370647 0.356044 0.366994 2 C 0.365452 4.738230 0.357894 -0.023259 -0.027933 -0.027035 3 C -0.040114 0.357894 4.949434 0.005265 -0.002390 -0.010396 4 H 0.370647 -0.023259 0.005265 0.549440 -0.028919 -0.028911 5 H 0.356044 -0.027933 -0.002390 -0.028919 0.589045 -0.027782 6 H 0.366994 -0.027035 -0.010396 -0.028911 -0.027782 0.552835 7 H -0.055105 0.361380 -0.063533 -0.005259 0.000524 0.006210 8 H -0.000288 -0.034736 0.337061 -0.000293 0.003129 0.000177 9 H -0.005477 -0.029276 0.350363 -0.000145 -0.000012 0.006419 10 O 0.002827 -0.051248 0.241723 -0.000058 -0.000001 -0.000043 11 H -0.000260 0.005834 -0.020549 0.000005 -0.000002 -0.000003 12 O -0.053394 0.253476 -0.041208 0.000781 0.003399 0.001927 13 H 0.007956 -0.035972 -0.013512 -0.000213 -0.000288 -0.000050 7 8 9 10 11 12 1 C -0.055105 -0.000288 -0.005477 0.002827 -0.000260 -0.053394 2 C 0.361380 -0.034736 -0.029276 -0.051248 0.005834 0.253476 3 C -0.063533 0.337061 0.350363 0.241723 -0.020549 -0.041208 4 H -0.005259 -0.000293 -0.000145 -0.000058 0.000005 0.000781 5 H 0.000524 0.003129 -0.000012 -0.000001 -0.000002 0.003399 6 H 0.006210 0.000177 0.006419 -0.000043 -0.000003 0.001927 7 H 0.684089 -0.001299 0.007814 0.000615 -0.000261 -0.044812 8 H -0.001299 0.663120 -0.049325 -0.040818 -0.001165 0.004019 9 H 0.007814 -0.049325 0.626188 -0.036289 -0.006518 0.000153 10 O 0.000615 -0.040818 -0.036289 8.262075 0.236198 -0.006994 11 H -0.000261 -0.001165 -0.006518 0.236198 0.384930 0.000266 12 O -0.044812 0.004019 0.000153 -0.006994 0.000266 8.284538 13 H -0.001296 0.001035 -0.000464 0.029306 -0.001235 0.233402 13 1 C 0.007956 2 C -0.035972 3 C -0.013512 4 H -0.000213 5 H -0.000288 6 H -0.000050 7 H -0.001296 8 H 0.001035 9 H -0.000464 10 O 0.029306 11 H -0.001235 12 O 0.233402 13 H 0.378959 Mulliken atomic charges: 1 1 C -0.452090 2 C 0.147192 3 C -0.050037 4 H 0.160920 5 H 0.135186 6 H 0.159659 7 H 0.110932 8 H 0.119384 9 H 0.136569 10 O -0.637293 11 H 0.402759 12 O -0.635553 13 H 0.402373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003674 2 C 0.258124 3 C 0.205916 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.234534 11 H 0.000000 12 O -0.233180 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044725 2 C 0.506314 3 C 0.463504 4 H -0.010649 5 H -0.017566 6 H -0.008740 7 H -0.115882 8 H -0.086646 9 H -0.070146 10 O -0.606070 11 H 0.243984 12 O -0.625857 13 H 0.283029 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007770 2 C 0.390431 3 C 0.306713 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.362086 11 H 0.000000 12 O -0.342828 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.0688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4672 Y= -1.9400 Z= 0.7762 Tot= 2.5532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.7739 YY= -31.8919 ZZ= -31.4470 XY= -0.7387 XZ= -3.3340 YZ= -0.9516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5971 YY= -1.5210 ZZ= -1.0761 XY= -0.7387 XZ= -3.3340 YZ= -0.9516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3504 YYY= 4.8588 ZZZ= 1.5823 XYY= -8.4657 XXY= -2.4147 XXZ= 7.1593 XZZ= -2.5726 YZZ= 1.0687 YYZ= -0.7022 XYZ= 0.2129 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.5004 YYYY= -152.9608 ZZZZ= -58.8970 XXXY= 16.9979 XXXZ= -18.9287 YYYX= -6.6761 YYYZ= 2.2371 ZZZX= 0.1233 ZZZY= -0.6157 XXYY= -86.2025 XXZZ= -69.9845 YYZZ= -37.0454 XXYZ= -2.3703 YYXZ= -1.3123 ZZXY= 0.6453 N-N= 1.948703275049D+02 E-N=-1.020379123360D+03 KE= 2.671738450449D+02 Exact polarizability: 45.230 -1.135 39.486 -1.061 0.161 35.461 Approx polarizability: 54.735 -1.205 53.970 -0.438 0.881 49.524 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012180 0.000058920 0.000194091 2 6 -0.000038652 0.000269574 0.000847479 3 6 0.000137181 0.000133404 0.000658332 4 1 0.000064692 0.000089767 0.000080474 5 1 -0.000025748 -0.000125238 0.000053502 6 1 0.000024610 0.000008271 -0.000249805 7 1 -0.000060931 0.000001960 -0.000482106 8 1 -0.000001495 -0.000135736 -0.000028415 9 1 -0.000040396 -0.000015824 -0.000348901 10 8 -0.000214336 -0.000179307 -0.000766448 11 1 0.000100614 0.000170545 0.000480424 12 8 0.000154380 -0.000224580 -0.000991642 13 1 -0.000087738 -0.000051755 0.000553014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991642 RMS 0.000323960 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= 2.7437675134D-04 Isotropic polarizability= 40.07 Bohr**3. 1 2 3 1 0.452610D+02 2 -0.113814D+01 0.394361D+02 3 -0.104187D+01 0.112493D+00 0.354980D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 4.8217978569D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 6.4085092068D-04 Max difference in off-diagonal hyperpolarizabilities= 5.5304669656D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.171843D+02 K= 2 block: 1 2 1 -0.322940D+01 2 0.727234D+01 -0.810013D+02 K= 3 block: 1 2 3 1 0.156361D+02 2 -0.174205D+01 -0.268978D+02 3 0.101740D+02 -0.255791D+02 0.201481D+02 Full mass-weighted force constant matrix: Low frequencies --- -7.0870 -3.2443 -0.0015 -0.0014 -0.0010 11.3036 Low frequencies --- 153.2813 226.6389 253.8842 Diagonal vibrational polarizability: 9.4774829 30.9788497 34.9827497 Diagonal vibrational hyperpolarizability: -23.4245650 -22.5231005 81.0937928 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 -- 153.2762 226.6319 253.8832 Red. masses -- 2.8218 1.0493 1.9174 Frc consts -- 0.0391 0.0318 0.0728 IR Inten -- 3.4242 0.5943 26.4087 Raman Activ -- 0.1305 0.0160 1.2280 Depolar (P) -- 0.7314 0.7449 0.7460 Depolar (U) -- 0.8449 0.8538 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.14 0.00 -0.01 0.02 0.09 0.06 -0.06 2 6 0.04 -0.03 -0.07 0.00 -0.01 -0.01 0.00 -0.08 0.03 3 6 0.01 -0.09 -0.18 0.00 0.01 0.02 -0.03 -0.02 0.06 4 1 0.05 0.02 0.19 -0.02 0.31 0.50 -0.03 0.17 -0.12 5 1 0.10 0.00 0.24 0.24 0.21 -0.46 0.18 0.08 -0.09 6 1 -0.13 0.13 0.15 -0.22 -0.53 0.01 0.19 0.05 -0.07 7 1 0.19 -0.05 -0.08 0.02 -0.03 -0.01 -0.05 -0.10 0.04 8 1 -0.13 0.04 -0.49 0.00 0.00 0.06 -0.13 -0.06 0.17 9 1 0.11 -0.43 -0.22 0.02 0.06 0.02 -0.09 0.10 0.08 10 8 0.04 0.13 0.18 -0.01 0.00 0.01 0.06 0.08 -0.09 11 1 0.09 0.12 0.25 0.01 0.02 0.04 0.13 0.70 0.39 12 8 -0.10 -0.04 -0.09 0.00 0.01 -0.04 -0.11 -0.09 0.04 13 1 -0.15 -0.18 -0.01 -0.01 -0.01 -0.01 -0.14 -0.19 -0.01 4 5 6 A A A Frequencies -- 266.2108 364.9208 477.6652 Red. masses -- 1.4760 2.9669 1.5686 Frc consts -- 0.0616 0.2328 0.2109 IR Inten -- 86.4219 8.7856 20.5716 Raman Activ -- 3.0062 0.2136 1.5555 Depolar (P) -- 0.7448 0.2231 0.6879 Depolar (U) -- 0.8537 0.3648 0.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.03 0.09 0.17 0.02 0.05 -0.04 -0.02 2 6 -0.02 -0.06 0.03 -0.03 -0.09 0.00 0.01 0.01 0.16 3 6 -0.03 -0.02 0.06 -0.14 -0.04 -0.04 -0.04 -0.07 -0.01 4 1 -0.04 0.13 -0.06 -0.13 0.45 -0.02 0.01 -0.05 -0.12 5 1 0.12 0.06 -0.06 0.44 0.18 0.10 -0.09 0.01 -0.19 6 1 0.10 0.02 -0.04 0.10 0.33 0.03 0.28 -0.21 -0.05 7 1 -0.07 -0.10 0.03 -0.03 -0.08 0.00 0.01 -0.05 0.15 8 1 -0.09 -0.02 0.05 -0.16 -0.01 -0.11 0.02 0.03 -0.27 9 1 -0.06 -0.03 0.06 -0.16 -0.13 -0.05 -0.19 -0.36 -0.02 10 8 0.07 0.11 0.02 -0.16 -0.01 0.01 0.00 0.00 0.00 11 1 -0.21 -0.50 -0.76 -0.12 -0.01 0.08 -0.02 0.07 0.01 12 8 -0.05 -0.04 -0.02 0.21 -0.09 0.01 -0.02 0.09 -0.03 13 1 -0.06 -0.07 0.04 0.32 0.22 -0.12 0.10 0.27 -0.65 7 8 9 A A A Frequencies -- 498.1453 525.1152 847.6623 Red. masses -- 1.4909 3.0094 2.3167 Frc consts -- 0.2180 0.4889 0.9808 IR Inten -- 98.7348 37.9467 8.5561 Raman Activ -- 2.9314 1.4279 7.5637 Depolar (P) -- 0.5531 0.5509 0.2016 Depolar (U) -- 0.7122 0.7104 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.00 0.20 -0.09 0.01 -0.13 0.04 0.03 2 6 0.04 0.00 0.09 0.15 0.00 -0.05 -0.02 -0.03 0.15 3 6 -0.04 0.00 -0.01 0.00 0.16 -0.05 0.11 0.18 -0.06 4 1 0.05 -0.04 -0.09 0.23 -0.14 -0.03 -0.41 0.21 -0.28 5 1 0.02 -0.02 -0.07 0.13 -0.09 -0.01 -0.16 0.14 -0.21 6 1 0.24 -0.09 -0.01 0.25 -0.11 0.00 0.32 -0.06 -0.02 7 1 0.05 -0.07 0.08 0.33 0.04 -0.07 0.17 -0.21 0.11 8 1 0.00 0.05 -0.12 -0.09 0.07 0.18 0.31 0.25 -0.23 9 1 -0.16 -0.13 -0.01 0.11 0.40 -0.04 0.04 0.01 -0.07 10 8 -0.07 -0.01 -0.02 -0.19 0.01 0.04 0.00 0.00 -0.01 11 1 -0.05 0.00 0.02 -0.07 -0.32 0.01 0.19 -0.20 0.14 12 8 0.02 0.07 -0.08 -0.12 -0.05 0.05 0.00 -0.14 -0.05 13 1 -0.21 -0.35 0.80 -0.07 -0.06 -0.46 0.01 -0.10 -0.02 10 11 12 A A A Frequencies -- 944.4427 958.2505 1059.6416 Red. masses -- 1.9923 1.3596 4.0954 Frc consts -- 1.0470 0.7356 2.7094 IR Inten -- 9.8251 5.2962 105.6510 Raman Activ -- 4.9762 2.1113 0.9691 Depolar (P) -- 0.7499 0.7414 0.5211 Depolar (U) -- 0.8571 0.8515 0.6852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.02 -0.06 0.05 0.05 -0.17 -0.01 -0.08 2 6 0.10 0.12 0.01 0.04 -0.01 0.00 0.19 -0.11 0.04 3 6 0.00 -0.05 0.08 -0.06 -0.09 -0.08 0.24 -0.18 0.07 4 1 0.43 -0.34 0.12 -0.14 0.00 -0.21 -0.33 0.24 -0.02 5 1 -0.63 0.12 -0.12 -0.30 0.13 -0.21 0.12 -0.02 0.05 6 1 -0.20 -0.17 -0.01 0.31 -0.16 0.00 -0.32 0.26 -0.06 7 1 0.00 -0.02 0.00 0.45 0.03 -0.03 0.19 -0.06 0.06 8 1 -0.01 0.02 -0.07 -0.26 -0.28 0.37 0.08 -0.17 0.10 9 1 -0.14 -0.19 0.08 0.14 0.35 -0.05 0.17 -0.10 0.07 10 8 -0.06 0.02 -0.01 0.03 0.00 0.03 -0.20 0.13 -0.06 11 1 -0.11 0.07 -0.06 -0.02 0.02 -0.03 -0.10 -0.04 0.00 12 8 0.02 -0.14 -0.04 0.02 0.03 0.00 0.02 0.11 0.04 13 1 0.02 -0.13 -0.03 0.02 0.04 0.06 -0.13 -0.42 -0.24 13 14 15 A A A Frequencies -- 1093.7460 1126.9228 1173.3005 Red. masses -- 2.5924 1.4908 2.0591 Frc consts -- 1.8272 1.1154 1.6701 IR Inten -- 26.3077 32.9782 19.9046 Raman Activ -- 7.1780 3.3074 2.7715 Depolar (P) -- 0.4891 0.4468 0.7019 Depolar (U) -- 0.6569 0.6176 0.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.09 -0.02 -0.05 0.07 -0.01 -0.08 -0.05 2 6 -0.20 0.04 -0.01 0.01 0.10 -0.11 0.00 0.19 0.13 3 6 0.18 -0.13 -0.02 0.00 0.00 0.11 -0.03 -0.07 -0.07 4 1 0.12 -0.14 -0.05 -0.26 0.13 -0.17 -0.11 0.16 0.11 5 1 -0.07 0.02 -0.06 0.16 0.04 -0.10 0.34 -0.11 0.15 6 1 0.35 -0.23 0.06 0.34 -0.01 0.03 -0.09 0.22 -0.02 7 1 -0.31 -0.02 -0.01 0.25 0.09 -0.13 -0.01 0.51 0.14 8 1 0.27 -0.18 0.14 0.07 0.13 -0.20 0.25 -0.21 0.25 9 1 0.31 0.15 -0.02 0.23 -0.30 0.06 -0.10 0.32 -0.03 10 8 -0.10 0.11 -0.04 -0.01 -0.03 0.00 0.01 0.01 0.03 11 1 0.02 -0.04 0.06 -0.39 0.41 -0.27 -0.12 0.12 -0.08 12 8 -0.01 -0.04 -0.02 0.00 -0.03 0.00 0.01 -0.09 -0.07 13 1 0.14 0.48 0.21 0.00 -0.04 -0.02 -0.02 -0.21 -0.10 16 17 18 A A A Frequencies -- 1265.5373 1275.1565 1310.7884 Red. masses -- 1.3370 1.1341 1.1350 Frc consts -- 1.2616 1.0865 1.1490 IR Inten -- 40.6953 5.3122 62.4288 Raman Activ -- 6.2171 11.8772 9.1167 Depolar (P) -- 0.7497 0.7321 0.7337 Depolar (U) -- 0.8569 0.8454 0.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.05 -0.01 0.01 0.02 0.00 -0.02 -0.07 2 6 -0.03 -0.10 0.08 0.02 -0.01 -0.07 -0.01 0.02 0.03 3 6 0.00 0.04 -0.06 -0.02 -0.02 -0.02 0.00 -0.01 0.03 4 1 0.17 -0.07 0.09 -0.01 -0.03 -0.06 0.03 0.05 0.11 5 1 -0.12 -0.03 0.08 -0.01 0.03 -0.06 0.08 -0.08 0.09 6 1 -0.20 -0.03 -0.02 0.04 -0.03 0.01 -0.20 0.13 -0.04 7 1 0.07 -0.11 0.07 0.01 -0.29 -0.09 0.67 -0.20 -0.03 8 1 0.30 0.03 -0.05 0.70 -0.09 0.07 0.05 0.00 0.01 9 1 0.47 0.16 -0.09 -0.59 0.13 0.02 -0.07 -0.10 0.04 10 8 -0.01 -0.03 0.03 0.00 0.02 0.04 0.00 0.01 -0.01 11 1 -0.45 0.45 -0.30 -0.08 0.09 -0.04 0.05 -0.03 0.04 12 8 0.00 0.02 0.00 0.00 0.02 0.03 -0.04 -0.02 -0.01 13 1 -0.01 -0.02 0.00 -0.01 -0.03 -0.02 0.13 0.55 0.26 19 20 21 A A A Frequencies -- 1401.8871 1419.8130 1454.8463 Red. masses -- 1.2722 1.2302 1.3831 Frc consts -- 1.4731 1.4611 1.7249 IR Inten -- 46.3411 6.0700 9.1430 Raman Activ -- 8.5914 3.4090 2.8752 Depolar (P) -- 0.7402 0.6910 0.6399 Depolar (U) -- 0.8507 0.8173 0.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.09 -0.04 0.04 -0.09 0.05 -0.01 2 6 -0.08 -0.09 -0.02 0.04 -0.07 -0.01 0.05 -0.06 0.01 3 6 -0.04 0.00 0.06 0.04 0.02 -0.01 0.10 0.04 -0.03 4 1 0.12 -0.13 -0.02 -0.29 0.28 -0.21 0.17 -0.25 0.06 5 1 0.02 -0.01 0.10 -0.43 0.02 -0.21 0.33 0.01 0.17 6 1 0.04 -0.18 -0.02 -0.36 0.15 0.08 0.28 -0.21 -0.06 7 1 0.40 0.70 -0.02 -0.12 0.45 0.03 -0.10 0.31 0.04 8 1 0.35 0.04 -0.06 -0.01 -0.01 0.06 -0.27 -0.01 0.11 9 1 0.02 -0.10 0.04 -0.22 -0.07 0.01 -0.43 -0.06 0.00 10 8 0.00 0.03 -0.02 0.00 -0.01 0.01 -0.01 -0.03 0.03 11 1 0.16 -0.15 0.10 -0.11 0.11 -0.06 -0.23 0.22 -0.14 12 8 0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 13 1 -0.04 -0.20 -0.08 0.06 0.26 0.12 0.06 0.29 0.13 22 23 24 A A A Frequencies -- 1476.0993 1516.8546 1532.0753 Red. masses -- 1.6083 1.0820 1.0565 Frc consts -- 2.0647 1.4667 1.4611 IR Inten -- 19.0182 4.6415 2.0684 Raman Activ -- 1.5874 12.5082 11.8275 Depolar (P) -- 0.7497 0.7426 0.7492 Depolar (U) -- 0.8569 0.8523 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.01 0.02 -0.04 -0.01 -0.04 -0.03 2 6 0.16 -0.04 0.00 0.05 0.01 -0.02 -0.02 -0.03 -0.01 3 6 -0.12 -0.02 0.03 -0.03 -0.02 0.01 0.01 0.03 -0.01 4 1 0.06 -0.16 0.03 -0.22 0.40 0.13 0.12 0.19 0.61 5 1 0.18 0.11 -0.19 -0.25 -0.26 0.58 -0.34 -0.02 -0.10 6 1 0.14 0.17 0.00 0.17 -0.46 -0.07 0.46 0.40 -0.04 7 1 -0.38 0.18 0.06 -0.13 0.00 -0.01 0.01 0.06 -0.01 8 1 0.41 0.01 -0.09 0.07 0.03 -0.10 0.04 -0.06 0.17 9 1 0.42 0.03 -0.01 0.05 0.09 0.01 -0.03 -0.19 -0.02 10 8 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 -0.10 0.09 0.03 -0.02 0.02 -0.01 0.01 -0.01 12 8 -0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.09 0.42 0.19 0.02 0.10 0.05 -0.01 -0.05 -0.02 25 26 27 A A A Frequencies -- 1537.9010 2975.9457 3004.3820 Red. masses -- 1.0855 1.0832 1.0549 Frc consts -- 1.5127 5.6522 5.6101 IR Inten -- 4.8707 44.8931 50.0133 Raman Activ -- 13.4449 121.5699 77.2233 Depolar (P) -- 0.7417 0.3347 0.1082 Depolar (U) -- 0.8517 0.5015 0.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.01 0.01 -0.08 0.00 0.00 0.00 3 6 -0.02 0.06 -0.04 0.00 0.01 0.01 0.00 -0.06 0.03 4 1 -0.05 -0.01 -0.15 0.02 0.02 -0.01 0.01 0.01 -0.01 5 1 0.07 -0.03 0.11 0.00 -0.03 -0.01 0.00 -0.04 -0.02 6 1 -0.10 -0.18 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 7 1 -0.06 -0.08 0.00 0.08 -0.05 0.98 0.00 0.00 -0.02 8 1 0.13 -0.24 0.61 0.00 -0.07 -0.03 0.02 0.68 0.31 9 1 0.16 -0.65 -0.08 -0.01 0.01 -0.13 -0.05 0.03 -0.65 10 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 3047.1939 3056.0017 3124.4373 Red. masses -- 1.1094 1.0358 1.1028 Frc consts -- 6.0692 5.6995 6.3431 IR Inten -- 70.6528 19.2819 36.0755 Raman Activ -- 39.5268 108.7151 52.6413 Depolar (P) -- 0.7336 0.0075 0.7433 Depolar (U) -- 0.8463 0.0148 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 -0.03 0.02 0.00 -0.05 -0.08 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 0.00 -0.34 -0.27 0.17 0.00 -0.01 -0.02 5 1 0.00 -0.05 -0.02 -0.05 0.57 0.24 -0.06 0.65 0.26 6 1 0.00 0.00 -0.04 -0.05 0.03 -0.62 0.06 -0.04 0.69 7 1 0.01 -0.01 0.15 0.00 0.00 0.00 0.01 0.00 0.07 8 1 0.02 0.60 0.25 0.00 0.05 0.02 0.00 0.04 0.02 9 1 0.05 -0.05 0.74 0.00 0.00 -0.03 0.00 0.00 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3136.5493 3705.7725 3771.6207 Red. masses -- 1.1019 1.0650 1.0668 Frc consts -- 6.3872 8.6167 8.9408 IR Inten -- 21.4928 34.5846 23.1434 Raman Activ -- 71.3056 66.9286 123.7507 Depolar (P) -- 0.6666 0.2281 0.3064 Depolar (U) -- 0.8000 0.3714 0.4691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.65 0.50 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.29 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.03 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.33 -0.54 12 8 0.00 0.00 0.00 0.06 -0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.94 0.32 -0.09 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 76.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 208.47336 496.48226 645.52884 X 0.99953 -0.02783 -0.01297 Y 0.02756 0.99940 -0.02082 Z 0.01354 0.02045 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41547 0.17446 0.13417 Rotational constants (GHZ): 8.65694 3.63506 2.79576 Zero-point vibrational energy 298962.8 (Joules/Mol) 71.45382 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.53 326.07 365.28 383.02 525.04 (Kelvin) 687.25 716.72 755.52 1219.60 1358.84 1378.71 1524.59 1573.65 1621.39 1688.12 1820.82 1834.66 1885.93 2017.00 2042.79 2093.20 2123.78 2182.41 2204.31 2212.69 4281.72 4322.63 4384.23 4396.90 4495.36 4512.79 5331.77 5426.51 Zero-point correction= 0.113869 (Hartree/Particle) Thermal correction to Energy= 0.120147 Thermal correction to Enthalpy= 0.121092 Thermal correction to Gibbs Free Energy= 0.084808 Sum of electronic and zero-point Energies= -269.446885 Sum of electronic and thermal Energies= -269.440607 Sum of electronic and thermal Enthalpies= -269.439662 Sum of electronic and thermal Free Energies= -269.475946 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.394 22.017 76.366 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.902 Rotational 0.889 2.981 25.705 Vibrational 73.616 16.055 11.759 Vibration 1 0.619 1.899 2.631 Vibration 2 0.650 1.800 1.905 Vibration 3 0.665 1.756 1.703 Vibration 4 0.672 1.735 1.621 Vibration 5 0.738 1.544 1.101 Vibration 6 0.834 1.300 0.716 Vibration 7 0.854 1.254 0.663 Vibration 8 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.980107D-39 -39.008726 -89.820912 Total V=0 0.232932D+14 13.367230 30.779184 Vib (Bot) 0.406319D-51 -51.391133 -118.332456 Vib (Bot) 1 0.132164D+01 0.121112 0.278871 Vib (Bot) 2 0.870340D+00 -0.060311 -0.138872 Vib (Bot) 3 0.767323D+00 -0.115022 -0.264848 Vib (Bot) 4 0.727366D+00 -0.138247 -0.318326 Vib (Bot) 5 0.500622D+00 -0.300490 -0.691904 Vib (Bot) 6 0.350834D+00 -0.454898 -1.047442 Vib (Bot) 7 0.330473D+00 -0.480864 -1.107231 Vib (Bot) 8 0.305943D+00 -0.514359 -1.184355 Vib (V=0) 0.965658D+01 0.984823 2.267640 Vib (V=0) 1 0.191305D+01 0.281727 0.648701 Vib (V=0) 2 0.150374D+01 0.177172 0.407954 Vib (V=0) 3 0.141585D+01 0.151018 0.347731 Vib (V=0) 4 0.138264D+01 0.140710 0.323998 Vib (V=0) 5 0.120755D+01 0.081904 0.188591 Vib (V=0) 6 0.111081D+01 0.045638 0.105086 Vib (V=0) 7 0.109934D+01 0.041133 0.094713 Vib (V=0) 8 0.108618D+01 0.035900 0.082663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260690D+08 7.416125 17.076258 Rotational 0.925297D+05 4.966281 11.435285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003039 -0.000013807 0.000012729 2 6 -0.000008772 0.000005288 0.000006038 3 6 0.000055740 -0.000021684 0.000013063 4 1 0.000012498 -0.000003211 0.000005029 5 1 -0.000002870 0.000001623 0.000006686 6 1 -0.000005409 0.000002969 0.000000979 7 1 -0.000006991 -0.000005256 -0.000018702 8 1 -0.000009711 0.000010003 -0.000006875 9 1 -0.000002589 0.000014960 0.000000124 10 8 -0.000045720 0.000013121 -0.000004291 11 1 0.000004976 -0.000003892 -0.000006777 12 8 -0.000000903 -0.000003340 -0.000007316 13 1 0.000006712 0.000003224 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055740 RMS 0.000014254 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000003( 1) -0.000014( 14) 0.000013( 27) 2 C -0.000009( 2) 0.000005( 15) 0.000006( 28) 3 C 0.000056( 3) -0.000022( 16) 0.000013( 29) 4 H 0.000012( 4) -0.000003( 17) 0.000005( 30) 5 H -0.000003( 5) 0.000002( 18) 0.000007( 31) 6 H -0.000005( 6) 0.000003( 19) 0.000001( 32) 7 H -0.000007( 7) -0.000005( 20) -0.000019( 33) 8 H -0.000010( 8) 0.000010( 21) -0.000007( 34) 9 H -0.000003( 9) 0.000015( 22) 0.000000( 35) 10 O -0.000046( 10) 0.000013( 23) -0.000004( 36) 11 H 0.000005( 11) -0.000004( 24) -0.000007( 37) 12 O -0.000001( 12) -0.000003( 25) -0.000007( 38) 13 H 0.000007( 13) 0.000003( 26) -0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000055740 RMS 0.000014254 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 --- 0.00203 0.00229 0.00553 0.00808 0.01071 Eigenvalues --- 0.01929 0.02760 0.03349 0.04940 0.05786 Eigenvalues --- 0.06479 0.07193 0.08008 0.08889 0.10740 Eigenvalues --- 0.11538 0.13021 0.13658 0.17072 0.20943 Eigenvalues --- 0.22063 0.29024 0.41634 0.51498 0.64682 Eigenvalues --- 0.67666 0.76071 0.77430 0.80657 0.81647 Eigenvalues --- 0.88118 0.97543 1.04431 Angle between quadratic step and forces= 77.10 degrees. Linear search not attempted -- first point. TrRot= -0.000015 -0.000024 0.000039 -0.000005 -0.000021 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.49408 0.00000 0.00000 -0.00007 -0.00008 -3.49417 Y1 -0.74889 -0.00001 0.00000 -0.00010 -0.00009 -0.74898 Z1 -0.20762 0.00001 0.00000 0.00008 0.00005 -0.20758 X2 -0.62558 -0.00001 0.00000 -0.00009 -0.00011 -0.62569 Y2 -0.80991 0.00001 0.00000 0.00020 0.00018 -0.80973 Z2 -0.40575 0.00001 0.00000 -0.00010 -0.00007 -0.40582 X3 0.52682 0.00006 0.00000 0.00016 0.00017 0.52700 Y3 1.82907 -0.00002 0.00000 0.00015 0.00012 1.82919 Z3 -0.57353 0.00001 0.00000 0.00015 0.00020 -0.57333 X4 -4.22769 0.00001 0.00000 0.00058 0.00054 -4.22715 Y4 -2.67459 0.00000 0.00000 -0.00027 -0.00025 -2.67484 Z4 -0.03822 0.00001 0.00000 0.00090 0.00085 -0.03737 X5 -4.33877 0.00000 0.00000 -0.00037 -0.00035 -4.33912 Y5 0.12790 0.00000 0.00000 -0.00099 -0.00097 0.12693 Z5 -1.88292 0.00001 0.00000 -0.00023 -0.00028 -1.88320 X6 -4.08293 -0.00001 0.00000 -0.00035 -0.00039 -4.08332 Y6 0.31020 0.00000 0.00000 0.00046 0.00047 0.31067 Z6 1.47151 0.00000 0.00000 -0.00037 -0.00041 1.47110 X7 -0.07105 -0.00001 0.00000 -0.00032 -0.00031 -0.07136 Y7 -1.84674 -0.00001 0.00000 0.00042 0.00039 -1.84634 Z7 -2.12921 -0.00002 0.00000 -0.00037 -0.00034 -2.12954 X8 -0.11978 -0.00001 0.00000 0.00034 0.00040 -0.11938 Y8 2.80369 0.00001 0.00000 0.00024 0.00021 2.80390 Z8 -2.29397 -0.00001 0.00000 0.00007 0.00011 -2.29386 X9 -0.06925 0.00000 0.00000 0.00004 0.00003 -0.06923 Y9 2.93755 0.00001 0.00000 0.00039 0.00037 2.93792 Z9 1.08172 0.00000 0.00000 0.00000 0.00003 1.08176 X10 3.20838 -0.00005 0.00000 -0.00004 -0.00003 3.20836 Y10 1.48670 0.00001 0.00000 -0.00018 -0.00024 1.48647 Z10 -0.59427 0.00000 0.00000 0.00044 0.00054 -0.59373 X11 4.00280 0.00000 0.00000 0.00036 0.00038 4.00318 Y11 3.09429 0.00000 0.00000 -0.00016 -0.00022 3.09407 Z11 -0.23182 -0.00001 0.00000 -0.00058 -0.00045 -0.23227 X12 0.33171 0.00000 0.00000 -0.00003 -0.00010 0.33160 Y12 -2.06476 0.00000 0.00000 -0.00015 -0.00018 -2.06495 Z12 1.76924 -0.00001 0.00000 -0.00034 -0.00030 1.76894 X13 2.14301 0.00001 0.00000 -0.00009 -0.00015 2.14286 Y13 -1.74939 0.00000 0.00000 0.00024 0.00020 -1.74919 Z13 1.74460 0.00000 0.00000 -0.00002 0.00006 1.74467 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.712605D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 05:30:04 2010.