Entering Gaussian System, Link 0=g03 Input=a0009.gjf Output=a0009.log Initial command: l1.exe .\gxx.inp a0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2600. 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-Chloro-2-propanol(alpha-Propylene chloride) --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.18812 -0.61617 0.24092 C -0.65665 -0.63203 0.15229 C -0.11487 0.79821 0.20673 H -2.56588 -1.64127 0.18577 H -2.62496 -0.04664 -0.59037 H -2.53699 -0.16638 1.17738 H -0.24871 -1.19037 1.00146 H -0.43804 1.37235 -0.66757 H -0.45896 1.31142 1.10761 Cl 1.69533 0.863 0.22915 O -0.20654 -1.34116 -0.99116 H -0.5369 -0.88088 -1.78021 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 -2.188118 -0.616168 0.240919 2 6 0 -0.656646 -0.632028 0.152291 3 6 0 -0.114875 0.798205 0.206735 4 1 0 -2.565877 -1.641275 0.185771 5 1 0 -2.624964 -0.046643 -0.590373 6 1 0 -2.536993 -0.166383 1.177377 7 1 0 -0.248715 -1.190368 1.001459 8 1 0 -0.438035 1.372349 -0.667568 9 1 0 -0.458955 1.311422 1.107607 10 17 0 1.695330 0.862999 0.229150 11 8 0 -0.206542 -1.341157 -0.991160 12 1 0 -0.536897 -0.880877 -1.780208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534116 0.000000 3 C 2.509972 1.530375 0.000000 4 H 1.093886 2.159830 3.458167 0.000000 5 H 1.098289 2.183690 2.765809 1.774469 0.000000 6 H 1.095890 2.191650 2.781948 1.777476 1.773983 7 H 2.160882 1.095097 2.145675 2.497580 3.080356 8 H 2.800418 2.176576 1.094750 3.786532 2.608094 9 H 2.730707 2.174560 1.092408 3.742636 3.069051 10 Cl 4.155627 2.787974 1.811502 4.942788 4.490435 11 O 2.443413 1.418780 2.453615 2.653620 2.772212 12 H 2.623271 1.952131 2.635405 2.925754 2.543949 6 7 8 9 10 6 H 0.000000 7 H 2.513107 0.000000 8 H 3.190163 3.064149 0.000000 9 H 2.550885 2.512851 1.776344 0.000000 10 Cl 4.457725 2.931226 2.369554 2.369328 0.000000 11 O 3.393176 1.998761 2.742520 3.391860 3.156672 12 H 3.641180 2.813628 2.514909 3.626531 3.472961 11 12 11 O 0.000000 12 H 0.971385 0.000000 Stoichiometry C3H7ClO Framework group C1[X(C3H7ClO)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190525 -0.652136 -0.043400 2 6 0 -0.861236 0.058156 -0.329737 3 6 0 0.293041 -0.712896 0.314601 4 1 0 -3.009962 -0.085296 -0.494845 5 1 0 -2.376775 -0.718953 1.036917 6 1 0 -2.204609 -1.669253 -0.451138 7 1 0 -0.693565 0.094412 -1.411314 8 1 0 0.205080 -0.708885 1.405805 9 1 0 0.310012 -1.749357 -0.030094 10 17 0 1.914525 -0.006649 -0.077248 11 8 0 -0.898240 1.418357 0.072034 12 1 0 -1.038877 1.444768 1.032822 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1955142 2.1206783 1.7973637 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -4.139492435576 -1.232357799064 -0.082014915729 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 -4.139492435576 -1.232357799064 -0.082014915729 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 -4.139492435576 -1.232357799064 -0.082014915729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.139492435576 -1.232357799064 -0.082014915729 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.627499970546 0.109898352997 -0.623111864737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.627499970546 0.109898352997 -0.623111864737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.627499970546 0.109898352997 -0.623111864737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.627499970546 0.109898352997 -0.623111864737 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.553767815641 -1.347177557734 0.594510294018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.553767815641 -1.347177557734 0.594510294018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.553767815641 -1.347177557734 0.594510294018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.553767815641 -1.347177557734 0.594510294018 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -5.688004174239 -0.161186433808 -0.935121340716 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 -5.688004174239 -0.161186433808 -0.935121340716 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -4.491454509939 -1.358624429488 1.959489307984 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 -4.491454509939 -1.358624429488 1.959489307984 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.166107762174 -3.154430279766 -0.852526405976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -4.166107762174 -3.154430279766 -0.852526405976 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -1.310648554227 0.178412303693 -2.666997635499 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 -1.310648554227 0.178412303693 -2.666997635499 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.387544553071 -1.339599037727 2.656586087276 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 0.387544553071 -1.339599037727 2.656586087276 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 0.585838268427 -3.305805329938 -0.056869081842 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 0.585838268427 -3.305805329938 -0.056869081842 0.1612777588D+00 0.1000000000D+01 Atom Cl10 Shell 25 S 6 bf 58 - 58 3.617928741114 -0.012565575196 -0.145977343653 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl10 Shell 26 SP 6 bf 59 - 62 3.617928741114 -0.012565575196 -0.145977343653 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl10 Shell 27 SP 3 bf 63 - 66 3.617928741114 -0.012565575196 -0.145977343653 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl10 Shell 28 SP 1 bf 67 - 70 3.617928741114 -0.012565575196 -0.145977343653 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl10 Shell 29 D 1 bf 71 - 76 3.617928741114 -0.012565575196 -0.145977343653 0.7500000000D+00 0.1000000000D+01 Atom O11 Shell 30 S 6 bf 77 - 77 -1.697426893219 2.680306841667 0.136125292711 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 O11 Shell 31 SP 3 bf 78 - 81 -1.697426893219 2.680306841667 0.136125292711 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 O11 Shell 32 SP 1 bf 82 - 85 -1.697426893219 2.680306841667 0.136125292711 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 33 D 1 bf 86 - 91 -1.697426893219 2.680306841667 0.136125292711 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 34 S 3 bf 92 - 92 -1.963193731213 2.730215274833 1.951750487872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 35 S 1 bf 93 - 93 -1.963193731213 2.730215274833 1.951750487872 0.1612777588D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -653.945945522 A.U. after 13 cycles Convg = 0.8667D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 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 197 with in-core refinement. Isotropic polarizability for W= 0.000000 45.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52946 -19.15178 -10.25338 -10.24846 -10.19317 Alpha occ. eigenvalues -- -9.44587 -7.20993 -7.20001 -7.19982 -1.02835 Alpha occ. eigenvalues -- -0.84963 -0.76967 -0.68079 -0.61717 -0.49577 Alpha occ. eigenvalues -- -0.49015 -0.45074 -0.43027 -0.42160 -0.38053 Alpha occ. eigenvalues -- -0.37810 -0.33767 -0.29693 -0.29114 -0.27579 Alpha virt. eigenvalues -- 0.02606 0.06231 0.10802 0.12026 0.13166 Alpha virt. eigenvalues -- 0.15303 0.16808 0.17142 0.21474 0.23051 Alpha virt. eigenvalues -- 0.23574 0.40122 0.43736 0.46536 0.47026 Alpha virt. eigenvalues -- 0.50867 0.52783 0.56831 0.56873 0.57329 Alpha virt. eigenvalues -- 0.62427 0.68627 0.69243 0.78079 0.81817 Alpha virt. eigenvalues -- 0.83462 0.84953 0.87858 0.88655 0.89157 Alpha virt. eigenvalues -- 0.90312 0.91118 0.94766 0.96964 0.97811 Alpha virt. eigenvalues -- 1.00400 1.03667 1.11185 1.12118 1.14659 Alpha virt. eigenvalues -- 1.34894 1.42691 1.45829 1.55358 1.65419 Alpha virt. eigenvalues -- 1.73098 1.75227 1.77106 1.83385 1.94767 Alpha virt. eigenvalues -- 1.95642 2.03930 2.12186 2.16786 2.19912 Alpha virt. eigenvalues -- 2.20695 2.22500 2.34145 2.50709 2.50911 Alpha virt. eigenvalues -- 2.57540 2.71975 2.85061 3.74598 4.11258 Alpha virt. eigenvalues -- 4.22741 4.31736 4.48853 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.52946 -19.15178 -10.25338 -10.24846 -10.19317 1 1 C 1S 0.00000 0.00001 0.00161 -0.00012 0.99290 2 2S 0.00000 0.00012 -0.00030 -0.00019 0.05012 3 2PX 0.00000 0.00000 0.00002 -0.00010 0.00009 4 2PY 0.00000 0.00002 -0.00007 0.00004 -0.00004 5 2PZ 0.00000 0.00001 0.00002 -0.00003 0.00008 6 3S 0.00002 -0.00032 0.00565 0.00042 -0.01695 7 3PX 0.00002 -0.00020 0.00219 0.00025 -0.00094 8 3PY 0.00000 0.00003 0.00150 -0.00028 -0.00028 9 3PZ -0.00001 -0.00012 -0.00026 0.00020 0.00002 10 4XX 0.00000 -0.00004 -0.00030 -0.00002 -0.00923 11 4YY 0.00000 -0.00004 -0.00021 -0.00004 -0.00914 12 4ZZ 0.00000 0.00003 -0.00013 -0.00006 -0.00913 13 4XY 0.00000 -0.00002 -0.00010 0.00000 -0.00006 14 4XZ 0.00000 0.00000 0.00007 0.00002 0.00004 15 4YZ 0.00000 -0.00003 0.00005 -0.00003 0.00002 16 2 C 1S 0.00000 0.00000 0.99295 -0.02211 -0.00185 17 2S 0.00002 0.00019 0.04965 -0.00137 -0.00024 18 2PX -0.00002 -0.00001 0.00001 -0.00006 0.00011 19 2PY 0.00001 0.00038 0.00039 0.00002 0.00002 20 2PZ 0.00000 0.00004 0.00036 -0.00007 -0.00005 21 3S 0.00000 -0.00140 -0.02096 0.00463 0.00365 22 3PX -0.00002 -0.00002 0.00015 0.00181 -0.00190 23 3PY 0.00009 -0.00145 0.00103 -0.00101 -0.00091 24 3PZ -0.00004 0.00025 -0.00144 0.00063 0.00002 25 4XX -0.00004 0.00005 -0.00878 -0.00007 -0.00032 26 4YY -0.00001 0.00024 -0.00854 -0.00005 -0.00022 27 4ZZ -0.00001 0.00001 -0.00854 0.00001 -0.00010 28 4XY 0.00001 -0.00001 -0.00001 0.00009 -0.00010 29 4XZ 0.00000 0.00001 -0.00004 -0.00009 0.00004 30 4YZ 0.00000 0.00005 0.00007 0.00004 0.00002 31 3 C 1S -0.00001 0.00001 0.02184 0.99279 0.00000 32 2S 0.00003 0.00011 0.00073 0.04979 -0.00025 33 2PX 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-0.00001 -0.00111 0.00040 -0.00007 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -9.44587 -7.20993 -7.20001 -7.19982 -1.02835 1 1 C 1S -0.00003 -0.00003 0.00000 0.00000 -0.01746 2 2S -0.00017 -0.00014 0.00004 -0.00003 0.03197 3 2PX 0.00004 -0.00011 -0.00006 0.00002 0.01726 4 2PY 0.00002 0.00004 0.00000 0.00002 0.01581 5 2PZ -0.00001 -0.00005 0.00004 0.00001 -0.00070 6 3S 0.00154 -0.00007 -0.00093 0.00044 0.01554 7 3PX 0.00037 0.00078 -0.00026 0.00025 0.00158 8 3PY 0.00029 -0.00055 -0.00051 0.00012 0.00647 9 3PZ -0.00017 0.00039 0.00011 -0.00003 0.00066 10 4XX -0.00002 0.00004 -0.00001 0.00002 0.00282 11 4YY -0.00002 -0.00009 -0.00002 0.00000 0.00128 12 4ZZ -0.00005 -0.00004 -0.00002 -0.00001 -0.00046 13 4XY 0.00002 0.00003 -0.00003 0.00001 0.00320 14 4XZ -0.00001 -0.00002 0.00001 0.00000 -0.00045 15 4YZ -0.00004 0.00007 0.00004 0.00001 -0.00051 16 2 C 1S -0.00006 0.00014 0.00001 -0.00001 -0.07999 17 2S -0.00039 0.00080 0.00014 -0.00004 0.15246 18 2PX -0.00018 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72 5YY -0.01858 73 5ZZ -0.02006 74 5XY 0.00758 75 5XZ 0.00443 76 5YZ 0.00096 77 11 O 1S 1.99247 78 2S 0.90325 79 2PX 1.14758 80 2PY 0.89462 81 2PZ 0.87533 82 3S 0.98025 83 3PX 0.76338 84 3PY 0.52327 85 3PZ 0.49175 86 4XX -0.01302 87 4YY 0.00586 88 4ZZ 0.02620 89 4XY 0.00357 90 4XZ 0.00155 91 4YZ 0.00283 92 12 H 1S 0.48050 93 2S 0.13462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193349 0.344905 -0.054800 0.372445 0.363503 0.346811 2 C 0.344905 4.744639 0.314077 -0.026080 -0.029180 -0.024360 3 C -0.054800 0.314077 5.310892 0.005269 -0.008741 0.001134 4 H 0.372445 -0.026080 0.005269 0.533069 -0.030141 -0.024613 5 H 0.363503 -0.029180 -0.008741 -0.030141 0.581902 -0.028947 6 H 0.346811 -0.024360 0.001134 -0.024613 -0.028947 0.575983 7 H -0.048224 0.391983 -0.057376 -0.004667 0.005283 -0.000950 8 H -0.005779 -0.029915 0.352731 -0.000168 0.005224 0.000062 9 H 0.000765 -0.026273 0.344936 -0.000152 -0.000036 0.001254 10 Cl 0.006139 -0.052679 0.227956 -0.000161 -0.000050 -0.000177 11 O -0.047926 0.280424 -0.054582 0.002487 -0.002023 0.003558 12 H -0.005707 -0.030639 -0.007087 -0.000716 0.005260 -0.000057 7 8 9 10 11 12 1 C -0.048224 -0.005779 0.000765 0.006139 -0.047926 -0.005707 2 C 0.391983 -0.029915 -0.026273 -0.052679 0.280424 -0.030639 3 C -0.057376 0.352731 0.344936 0.227956 -0.054582 -0.007087 4 H -0.004667 -0.000168 -0.000152 -0.000161 0.002487 -0.000716 5 H 0.005283 0.005224 -0.000036 -0.000050 -0.002023 0.005260 6 H -0.000950 0.000062 0.001254 -0.000177 0.003558 -0.000057 7 H 0.582705 0.005787 -0.001337 0.000123 -0.043921 0.008210 8 H 0.005787 0.573373 -0.032521 -0.047912 -0.002731 0.005433 9 H -0.001337 -0.032521 0.563475 -0.043289 0.003269 0.000029 10 Cl 0.000123 -0.047912 -0.043289 16.983175 0.006619 -0.000203 11 O -0.043921 -0.002731 0.003269 0.006619 8.222421 0.231306 12 H 0.008210 0.005433 0.000029 -0.000203 0.231306 0.409288 Mulliken atomic charges: 1 1 C -0.465480 2 C 0.143098 3 C -0.374411 4 H 0.173428 5 H 0.137946 6 H 0.150301 7 H 0.162385 8 H 0.176416 9 H 0.189880 10 Cl -0.079543 11 O -0.598901 12 H 0.384883 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003806 2 C 0.305483 3 C -0.008115 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 Cl -0.079543 11 O -0.214018 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.008658 2 C 0.480642 3 C 0.355024 4 H -0.012867 5 H -0.022815 6 H -0.011387 7 H -0.038380 8 H -0.047250 9 H -0.033256 10 Cl -0.338937 11 O -0.574213 12 H 0.234782 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038411 2 C 0.442262 3 C 0.274517 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 Cl -0.338937 11 O -0.339431 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.6320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3209 Y= -1.8678 Z= 1.3432 Tot= 3.2679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4658 YY= -39.4178 ZZ= -35.2027 XY= 0.8065 XZ= -0.9889 YZ= 2.0293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1037 YY= -1.0558 ZZ= 3.1594 XY= 0.8065 XZ= -0.9889 YZ= 2.0293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0130 YYY= -0.4093 ZZZ= 3.3337 XYY= 2.1931 XXY= 3.6839 XXZ= -0.0431 XZZ= -2.5031 YZZ= 4.6557 YYZ= 3.2292 XYZ= -2.8405 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.9432 YYYY= -169.9881 ZZZZ= -66.2656 XXXY= -0.8448 XXXZ= -2.8387 YYYX= -3.1400 YYYZ= 9.5207 ZZZX= -3.2393 ZZZY= 3.4219 XXYY= -132.6004 XXZZ= -112.1219 YYZZ= -36.1456 XXYZ= 2.0377 YYXZ= -3.7396 ZZXY= -5.0120 N-N= 2.302438871172D+02 E-N=-2.005731490920D+03 KE= 6.507466404612D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.52946 136.90708 2 (A)--O -19.15178 29.02879 3 (A)--O -10.25338 15.88964 4 (A)--O -10.24846 15.88573 5 (A)--O -10.19317 15.88158 6 (A)--O -9.44587 21.54789 7 (A)--O -7.20993 20.53533 8 (A)--O -7.20001 20.55437 9 (A)--O -7.19982 20.55459 10 (A)--O -1.02835 2.46359 11 (A)--O -0.84963 2.37721 12 (A)--O -0.76967 1.80833 13 (A)--O -0.68079 1.81604 14 (A)--O -0.61717 1.51975 15 (A)--O -0.49577 1.43351 16 (A)--O -0.49015 1.37137 17 (A)--O -0.45074 1.35138 18 (A)--O -0.43027 1.23218 19 (A)--O -0.42160 1.39609 20 (A)--O -0.38053 1.40809 21 (A)--O -0.37810 1.66401 22 (A)--O -0.33767 1.90207 23 (A)--O -0.29693 2.28776 24 (A)--O -0.29114 2.30548 25 (A)--O -0.27579 2.25145 26 (A)--V 0.02606 2.09282 27 (A)--V 0.06231 1.21399 28 (A)--V 0.10802 0.98004 29 (A)--V 0.12026 1.24324 30 (A)--V 0.13166 1.07923 31 (A)--V 0.15303 1.10303 32 (A)--V 0.16808 1.02448 33 (A)--V 0.17142 1.01460 34 (A)--V 0.21474 1.86388 35 (A)--V 0.23051 1.80194 36 (A)--V 0.23574 1.57697 37 (A)--V 0.40122 2.32393 38 (A)--V 0.43736 2.23140 39 (A)--V 0.46536 2.64565 40 (A)--V 0.47026 2.63615 41 (A)--V 0.50867 2.22458 42 (A)--V 0.52783 1.93296 43 (A)--V 0.56831 2.04075 44 (A)--V 0.56873 2.38623 45 (A)--V 0.57329 2.03436 46 (A)--V 0.62427 2.51400 47 (A)--V 0.68627 2.27672 48 (A)--V 0.69243 2.32691 49 (A)--V 0.78079 2.28141 50 (A)--V 0.81817 2.84063 51 (A)--V 0.83462 2.66179 52 (A)--V 0.84953 2.69868 53 (A)--V 0.87858 2.59900 54 (A)--V 0.88655 2.60936 55 (A)--V 0.89157 2.65069 56 (A)--V 0.90312 2.58104 57 (A)--V 0.91118 2.61903 58 (A)--V 0.94766 2.64996 59 (A)--V 0.96964 2.42486 60 (A)--V 0.97811 2.66737 61 (A)--V 1.00400 2.85736 62 (A)--V 1.03667 3.00214 63 (A)--V 1.11185 2.65303 64 (A)--V 1.12118 2.90645 65 (A)--V 1.14659 3.09034 66 (A)--V 1.34894 2.34428 67 (A)--V 1.42691 2.61327 68 (A)--V 1.45829 2.69069 69 (A)--V 1.55358 2.85942 70 (A)--V 1.65419 2.68567 71 (A)--V 1.73098 2.93966 72 (A)--V 1.75227 3.09703 73 (A)--V 1.77106 3.08499 74 (A)--V 1.83385 3.00549 75 (A)--V 1.94767 3.27975 76 (A)--V 1.95642 3.34708 77 (A)--V 2.03930 3.53655 78 (A)--V 2.12186 3.60891 79 (A)--V 2.16786 3.50617 80 (A)--V 2.19912 3.68480 81 (A)--V 2.20695 3.65681 82 (A)--V 2.22500 3.69289 83 (A)--V 2.34145 3.71199 84 (A)--V 2.50709 3.96536 85 (A)--V 2.50911 3.95268 86 (A)--V 2.57540 4.04238 87 (A)--V 2.71975 4.27466 88 (A)--V 2.85061 4.56701 89 (A)--V 3.74598 10.37138 90 (A)--V 4.11258 11.00395 91 (A)--V 4.22741 11.10146 92 (A)--V 4.31736 13.31814 93 (A)--V 4.48853 10.44001 Total kinetic energy from orbitals= 6.507466404611D+02 Exact polarizability: 56.155 3.817 41.499 -1.865 0.530 39.716 Approx polarizability: 69.665 6.156 58.372 -3.984 0.299 57.015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040687 -0.000050068 0.000014982 2 6 -0.000106453 -0.000034283 0.000027439 3 6 0.000306765 0.000047344 0.000032846 4 1 0.000008002 0.000013869 0.000005222 5 1 -0.000002902 0.000012313 -0.000016238 6 1 -0.000007775 0.000012593 -0.000004982 7 1 -0.000005462 0.000048463 -0.000019508 8 1 -0.000018335 -0.000017980 -0.000004715 9 1 -0.000048070 -0.000026304 -0.000023575 10 17 -0.000187765 0.000011769 0.000001957 11 8 0.000011027 -0.000036761 -0.000038655 12 1 0.000010280 0.000019045 0.000025226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306765 RMS 0.000067184 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) -0.000050( 13) 0.000015( 25) 2 C -0.000106( 2) -0.000034( 14) 0.000027( 26) 3 C 0.000307( 3) 0.000047( 15) 0.000033( 27) 4 H 0.000008( 4) 0.000014( 16) 0.000005( 28) 5 H -0.000003( 5) 0.000012( 17) -0.000016( 29) 6 H -0.000008( 6) 0.000013( 18) -0.000005( 30) 7 H -0.000005( 7) 0.000048( 19) -0.000020( 31) 8 H -0.000018( 8) -0.000018( 20) -0.000005( 32) 9 H -0.000048( 9) -0.000026( 21) -0.000024( 33) 10 Cl -0.000188( 10) 0.000012( 22) 0.000002( 34) 11 O 0.000011( 11) -0.000037( 23) -0.000039( 35) 12 H 0.000010( 12) 0.000019( 24) 0.000025( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000306765 RMS 0.000067184 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 230.2438871172 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) = -653.947771292 A.U. after 9 cycles Convg = 0.9394D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53320 -19.14908 -10.25100 -10.24949 -10.18725 Alpha occ. eigenvalues -- -9.44967 -7.21364 -7.20385 -7.20367 -1.02569 Alpha occ. eigenvalues -- -0.85213 -0.76714 -0.67921 -0.61505 -0.49405 Alpha occ. eigenvalues -- -0.48873 -0.44879 -0.42805 -0.41958 -0.37691 Alpha occ. eigenvalues -- -0.37584 -0.33544 -0.29965 -0.29480 -0.27396 Alpha virt. eigenvalues -- 0.02397 0.06493 0.10989 0.12253 0.13565 Alpha virt. eigenvalues -- 0.15576 0.17420 0.17581 0.21687 0.23326 Alpha virt. eigenvalues -- 0.23898 0.39617 0.43472 0.46139 0.46653 Alpha virt. eigenvalues -- 0.50982 0.52851 0.57064 0.57318 0.57387 Alpha virt. eigenvalues -- 0.62578 0.68829 0.69379 0.78429 0.82025 Alpha virt. eigenvalues -- 0.83459 0.85046 0.88207 0.89017 0.89254 Alpha virt. eigenvalues -- 0.90264 0.90884 0.95340 0.96999 0.97941 Alpha virt. eigenvalues -- 1.00378 1.03864 1.11125 1.12080 1.14837 Alpha virt. eigenvalues -- 1.35175 1.42854 1.45979 1.55617 1.65650 Alpha virt. eigenvalues -- 1.73288 1.75452 1.77380 1.83669 1.94966 Alpha virt. eigenvalues -- 1.95939 2.04101 2.12343 2.17046 2.20202 Alpha virt. eigenvalues -- 2.20957 2.22807 2.34437 2.50930 2.51190 Alpha virt. eigenvalues -- 2.57811 2.72227 2.85322 3.74865 4.11279 Alpha virt. eigenvalues -- 4.23052 4.31513 4.49092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185690 0.348716 -0.054876 0.374093 0.364344 0.347437 2 C 0.348716 4.742754 0.312076 -0.025940 -0.029406 -0.024857 3 C -0.054876 0.312076 5.317804 0.005215 -0.008908 0.001029 4 H 0.374093 -0.025940 0.005215 0.521773 -0.029209 -0.023985 5 H 0.364344 -0.029406 -0.008908 -0.029209 0.577981 -0.028868 6 H 0.347437 -0.024857 0.001029 -0.023985 -0.028868 0.574128 7 H -0.047633 0.392086 -0.058295 -0.004647 0.005255 -0.000997 8 H -0.005578 -0.029418 0.352984 -0.000165 0.005183 0.000066 9 H 0.000757 -0.025481 0.344664 -0.000150 -0.000043 0.001260 10 Cl 0.006137 -0.052624 0.223394 -0.000161 -0.000048 -0.000180 11 O -0.047859 0.280326 -0.054748 0.002325 -0.002052 0.003554 12 H -0.005562 -0.030498 -0.007228 -0.000705 0.005182 -0.000061 7 8 9 10 11 12 1 C -0.047633 -0.005578 0.000757 0.006137 -0.047859 -0.005562 2 C 0.392086 -0.029418 -0.025481 -0.052624 0.280326 -0.030498 3 C -0.058295 0.352984 0.344664 0.223394 -0.054748 -0.007228 4 H -0.004647 -0.000165 -0.000150 -0.000161 0.002325 -0.000705 5 H 0.005255 0.005183 -0.000043 -0.000048 -0.002052 0.005182 6 H -0.000997 0.000066 0.001260 -0.000180 0.003554 -0.000061 7 H 0.583760 0.005778 -0.001237 -0.000038 -0.043970 0.008205 8 H 0.005778 0.571364 -0.032117 -0.048128 -0.002654 0.005458 9 H -0.001237 -0.032117 0.562487 -0.043423 0.003265 0.000031 10 Cl -0.000038 -0.048128 -0.043423 17.001181 0.006924 -0.000231 11 O -0.043970 -0.002654 0.003265 0.006924 8.222276 0.231570 12 H 0.008205 0.005458 0.000031 -0.000231 0.231570 0.408136 Mulliken atomic charges: 1 1 C -0.465666 2 C 0.142267 3 C -0.373111 4 H 0.181555 5 H 0.140589 6 H 0.151473 7 H 0.161734 8 H 0.177227 9 H 0.189989 10 Cl -0.092804 11 O -0.598956 12 H 0.385702 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007953 2 C 0.304000 3 C -0.005895 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 Cl -0.092804 11 O -0.213254 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.006490 2 C 0.479254 3 C 0.361709 4 H -0.005095 5 H -0.020119 6 H -0.009521 7 H -0.038876 8 H -0.046345 9 H -0.033174 10 Cl -0.355856 11 O -0.574267 12 H 0.235799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028245 2 C 0.440379 3 C 0.282190 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 Cl -0.355856 11 O -0.338467 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5906 Y= -1.8861 Z= 1.3522 Tot= 3.4781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3785 YY= -39.3968 ZZ= -35.1888 XY= 0.8440 XZ= -0.9637 YZ= 2.0289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0571 YY= -1.0755 ZZ= 3.1326 XY= 0.8440 XZ= -0.9637 YZ= 2.0289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4382 YYY= -0.4572 ZZZ= 3.3735 XYY= 1.9373 XXY= 3.5356 XXZ= -0.0848 XZZ= -2.7103 YZZ= 4.6417 YYZ= 3.2366 XYZ= -2.8217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.0774 YYYY= -169.8607 ZZZZ= -66.2107 XXXY= -0.3891 XXXZ= -2.4579 YYYX= -3.0029 YYYZ= 9.5448 ZZZX= -3.2437 ZZZY= 3.4117 XXYY= -132.3744 XXZZ= -111.9720 YYZZ= -36.1165 XXYZ= 2.0232 YYXZ= -3.7399 ZZXY= -4.9681 N-N= 2.302438871172D+02 E-N=-2.005756113639D+03 KE= 6.507471014813D+02 Exact polarizability: 56.173 3.811 41.474 -1.876 0.536 39.675 Approx polarizability: 69.649 6.104 58.327 -3.976 0.317 56.951 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243887 -0.000119265 0.000087745 2 6 -0.000901696 0.000267381 -0.000197707 3 6 -0.001108582 -0.000412531 0.000243056 4 1 0.000188222 -0.000111196 0.000075254 5 1 -0.000076275 0.000034598 -0.000078726 6 1 -0.000102053 0.000045334 -0.000004582 7 1 0.000008621 -0.000025625 0.000009758 8 1 0.000123553 0.000069705 -0.000077001 9 1 0.000045214 0.000087205 -0.000021059 10 17 0.001059030 0.000198226 -0.000067218 11 8 0.001149842 -0.000068879 0.000110084 12 1 -0.000629763 0.000035046 -0.000079605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149842 RMS 0.000390438 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 230.2438871172 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) = -653.944320294 A.U. after 9 cycles Convg = 0.9498D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52574 -19.15450 -10.25577 -10.24744 -10.19912 Alpha occ. eigenvalues -- -9.44210 -7.20625 -7.19618 -7.19600 -1.03102 Alpha occ. eigenvalues -- -0.84724 -0.77232 -0.68234 -0.61921 -0.49764 Alpha occ. eigenvalues -- -0.49172 -0.45308 -0.43255 -0.42385 -0.38431 Alpha occ. eigenvalues -- -0.37939 -0.33996 -0.29474 -0.28738 -0.27705 Alpha virt. eigenvalues -- 0.02795 0.05962 0.10586 0.11690 0.12856 Alpha virt. eigenvalues -- 0.14962 0.16255 0.16763 0.21231 0.22778 Alpha virt. eigenvalues -- 0.23291 0.40600 0.43997 0.46897 0.47384 Alpha virt. eigenvalues -- 0.50790 0.52715 0.56280 0.56583 0.57438 Alpha virt. eigenvalues -- 0.62296 0.68363 0.69169 0.77724 0.81588 Alpha virt. eigenvalues -- 0.83447 0.84836 0.87455 0.88202 0.89077 Alpha virt. eigenvalues -- 0.90488 0.91386 0.94199 0.96886 0.97717 Alpha virt. eigenvalues -- 1.00417 1.03491 1.11229 1.12171 1.14493 Alpha virt. eigenvalues -- 1.34610 1.42532 1.45680 1.55098 1.65188 Alpha virt. eigenvalues -- 1.72900 1.74999 1.76838 1.83102 1.94505 Alpha virt. eigenvalues -- 1.95406 2.03757 2.12026 2.16491 2.19601 Alpha virt. eigenvalues -- 2.20471 2.22207 2.33855 2.50488 2.50633 Alpha virt. eigenvalues -- 2.57270 2.71725 2.84799 3.74330 4.11220 Alpha virt. eigenvalues -- 4.22431 4.31969 4.48618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201695 0.340610 -0.054673 0.370569 0.362622 0.346164 2 C 0.340610 4.747416 0.315739 -0.026197 -0.028949 -0.023860 3 C -0.054673 0.315739 5.304723 0.005322 -0.008567 0.001241 4 H 0.370569 -0.026197 0.005322 0.544644 -0.031091 -0.025246 5 H 0.362622 -0.028949 -0.008567 -0.031091 0.585856 -0.029028 6 H 0.346164 -0.023860 0.001241 -0.025246 -0.029028 0.577843 7 H -0.048816 0.391862 -0.056462 -0.004687 0.005313 -0.000905 8 H -0.005975 -0.030411 0.352435 -0.000171 0.005271 0.000057 9 H 0.000779 -0.027071 0.345174 -0.000153 -0.000030 0.001254 10 Cl 0.006144 -0.052728 0.232191 -0.000161 -0.000052 -0.000173 11 O -0.047998 0.280461 -0.054419 0.002657 -0.001996 0.003562 12 H -0.005853 -0.030775 -0.006944 -0.000727 0.005339 -0.000053 7 8 9 10 11 12 1 C -0.048816 -0.005975 0.000779 0.006144 -0.047998 -0.005853 2 C 0.391862 -0.030411 -0.027071 -0.052728 0.280461 -0.030775 3 C -0.056462 0.352435 0.345174 0.232191 -0.054419 -0.006944 4 H -0.004687 -0.000171 -0.000153 -0.000161 0.002657 -0.000727 5 H 0.005313 0.005271 -0.000030 -0.000052 -0.001996 0.005339 6 H -0.000905 0.000057 0.001254 -0.000173 0.003562 -0.000053 7 H 0.581673 0.005799 -0.001444 0.000288 -0.043887 0.008216 8 H 0.005799 0.575431 -0.032942 -0.047703 -0.002812 0.005409 9 H -0.001444 -0.032942 0.564508 -0.043153 0.003275 0.000027 10 Cl 0.000288 -0.047703 -0.043153 16.965460 0.006323 -0.000173 11 O -0.043887 -0.002812 0.003275 0.006323 8.222617 0.231032 12 H 0.008216 0.005409 0.000027 -0.000173 0.231032 0.410436 Mulliken atomic charges: 1 1 C -0.465268 2 C 0.143904 3 C -0.375760 4 H 0.165240 5 H 0.135312 6 H 0.149145 7 H 0.163051 8 H 0.175612 9 H 0.189777 10 Cl -0.066262 11 O -0.598816 12 H 0.384066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015571 2 C 0.306955 3 C -0.010371 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 Cl -0.066262 11 O -0.214750 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.010808 2 C 0.481902 3 C 0.348481 4 H -0.020691 5 H -0.025473 6 H -0.013199 7 H -0.037848 8 H -0.048128 9 H -0.033325 10 Cl -0.322166 11 O -0.574109 12 H 0.233748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048555 2 C 0.444054 3 C 0.267029 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 Cl -0.322166 11 O -0.340362 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.7250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0511 Y= -1.8494 Z= 1.3343 Tot= 3.0672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5553 YY= -39.4390 ZZ= -35.2171 XY= 0.7689 XZ= -1.0143 YZ= 2.0298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1515 YY= -1.0352 ZZ= 3.1867 XY= 0.7689 XZ= -1.0143 YZ= 2.0298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5849 YYY= -0.3605 ZZZ= 3.2939 XYY= 2.4485 XXY= 3.8310 XXZ= 0.0000 XZZ= -2.2955 YZZ= 4.6698 YYZ= 3.2218 XYZ= -2.8594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.8594 YYYY= -170.1166 ZZZZ= -66.3224 XXXY= -1.3010 XXXZ= -3.2231 YYYX= -3.2777 YYYZ= 9.4971 ZZZX= -3.2350 ZZZY= 3.4325 XXYY= -132.8289 XXZZ= -112.2756 YYZZ= -36.1752 XXYZ= 2.0532 YYXZ= -3.7393 ZZXY= -5.0560 N-N= 2.302438871172D+02 E-N=-2.005706457033D+03 KE= 6.507461405730D+02 Exact polarizability: 56.164 3.825 41.527 -1.853 0.522 39.757 Approx polarizability: 69.723 6.209 58.423 -3.990 0.281 57.082 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216356 0.000182711 -0.000175576 2 6 0.000698661 -0.000326465 0.000160198 3 6 0.001664229 0.000552622 -0.000375312 4 1 -0.000186865 0.000104503 -0.000079516 5 1 0.000075332 -0.000031938 0.000124187 6 1 0.000097894 -0.000064458 0.000027526 7 1 0.000025157 -0.000023561 0.000076094 8 1 -0.000175873 -0.000051917 0.000076778 9 1 -0.000158464 -0.000066634 0.000046651 10 17 -0.001318944 -0.000363698 0.000157524 11 8 -0.001173481 0.000171583 -0.000096561 12 1 0.000668709 -0.000082747 0.000058007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664229 RMS 0.000467981 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 230.2438871172 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) = -653.947408172 A.U. after 9 cycles Convg = 0.3949D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52877 -19.15391 -10.25317 -10.24680 -10.19140 Alpha occ. eigenvalues -- -9.44522 -7.20925 -7.19937 -7.19918 -1.03024 Alpha occ. eigenvalues -- -0.84877 -0.76879 -0.67935 -0.61716 -0.49581 Alpha occ. eigenvalues -- -0.48947 -0.44978 -0.42904 -0.42038 -0.38010 Alpha occ. eigenvalues -- -0.37719 -0.33856 -0.29690 -0.29055 -0.27684 Alpha virt. eigenvalues -- 0.02705 0.06152 0.11011 0.12063 0.13371 Alpha virt. eigenvalues -- 0.15444 0.16884 0.17535 0.21616 0.23060 Alpha virt. eigenvalues -- 0.23662 0.40125 0.43788 0.46573 0.47088 Alpha virt. eigenvalues -- 0.51009 0.52898 0.56923 0.57002 0.57413 Alpha virt. eigenvalues -- 0.62486 0.68715 0.69296 0.78246 0.81545 Alpha virt. eigenvalues -- 0.83646 0.85028 0.88009 0.88778 0.89272 Alpha virt. eigenvalues -- 0.90394 0.91252 0.94957 0.96927 0.97812 Alpha virt. eigenvalues -- 1.00398 1.03502 1.11207 1.12070 1.14506 Alpha virt. eigenvalues -- 1.35052 1.42662 1.45886 1.55245 1.65433 Alpha virt. eigenvalues -- 1.73075 1.75329 1.77143 1.83290 1.94825 Alpha virt. eigenvalues -- 1.95756 2.04046 2.12159 2.16870 2.20039 Alpha virt. eigenvalues -- 2.20855 2.22540 2.34051 2.50752 2.50940 Alpha virt. eigenvalues -- 2.57489 2.72021 2.84907 3.74346 4.11365 Alpha virt. eigenvalues -- 4.22887 4.31829 4.48914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188106 0.347082 -0.054734 0.371507 0.363976 0.349764 2 C 0.347082 4.746288 0.317242 -0.026514 -0.029523 -0.024260 3 C -0.054734 0.317242 5.305477 0.005285 -0.008658 0.001053 4 H 0.371507 -0.026514 0.005285 0.538804 -0.030536 -0.024279 5 H 0.363976 -0.029523 -0.008658 -0.030536 0.580369 -0.028116 6 H 0.349764 -0.024260 0.001053 -0.024279 -0.028116 0.563378 7 H -0.047822 0.391508 -0.056980 -0.004705 0.005270 -0.000980 8 H -0.005690 -0.030183 0.353166 -0.000167 0.005148 0.000052 9 H 0.000678 -0.026115 0.347581 -0.000144 -0.000050 0.001236 10 Cl 0.006126 -0.052646 0.226479 -0.000164 -0.000049 -0.000170 11 O -0.047953 0.277537 -0.054543 0.002480 -0.002065 0.003503 12 H -0.005538 -0.031004 -0.006952 -0.000712 0.005316 -0.000064 7 8 9 10 11 12 1 C -0.047822 -0.005690 0.000678 0.006126 -0.047953 -0.005538 2 C 0.391508 -0.030183 -0.026115 -0.052646 0.277537 -0.031004 3 C -0.056980 0.353166 0.347581 0.226479 -0.054543 -0.006952 4 H -0.004705 -0.000167 -0.000144 -0.000164 0.002480 -0.000712 5 H 0.005270 0.005148 -0.000050 -0.000049 -0.002065 0.005316 6 H -0.000980 0.000052 0.001236 -0.000170 0.003503 -0.000064 7 H 0.582851 0.005770 -0.001372 0.000107 -0.043984 0.008255 8 H 0.005770 0.571597 -0.031625 -0.047941 -0.002769 0.005477 9 H -0.001372 -0.031625 0.550963 -0.042680 0.003215 0.000023 10 Cl 0.000107 -0.047941 -0.042680 16.988412 0.006611 -0.000184 11 O -0.043984 -0.002769 0.003215 0.006611 8.231451 0.230651 12 H 0.008255 0.005477 0.000023 -0.000184 0.230651 0.411850 Mulliken atomic charges: 1 1 C -0.465501 2 C 0.140587 3 C -0.374414 4 H 0.169145 5 H 0.138916 6 H 0.158883 7 H 0.162084 8 H 0.177165 9 H 0.198291 10 Cl -0.083900 11 O -0.604136 12 H 0.382881 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001443 2 C 0.302671 3 C 0.001041 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 Cl -0.083900 11 O -0.221255 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007620 2 C 0.481341 3 C 0.354017 4 H -0.015952 5 H -0.021870 6 H -0.003942 7 H -0.038840 8 H -0.046096 9 H -0.025489 10 Cl -0.343557 11 O -0.579303 12 H 0.232071 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034144 2 C 0.442501 3 C 0.282431 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 Cl -0.343557 11 O -0.347232 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.5811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3391 Y= -2.0667 Z= 1.3407 Tot= 3.3971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5049 YY= -39.3120 ZZ= -35.2009 XY= 0.9204 XZ= -0.9777 YZ= 2.0309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1657 YY= -0.9727 ZZ= 3.1384 XY= 0.9204 XZ= -0.9777 YZ= 2.0309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1852 YYY= -1.1698 ZZZ= 3.3468 XYY= 2.0790 XXY= 3.1335 XXZ= -0.0145 XZZ= -2.5169 YZZ= 4.5262 YYZ= 3.1723 XYZ= -2.8653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.5237 YYYY= -169.3468 ZZZZ= -66.2524 XXXY= -0.1582 XXXZ= -2.9013 YYYX= -2.5488 YYYZ= 9.5607 ZZZX= -3.2293 ZZZY= 3.3986 XXYY= -132.1474 XXZZ= -112.1340 YYZZ= -36.0821 XXYZ= 2.1108 YYXZ= -3.6255 ZZXY= -4.9181 N-N= 2.302438871172D+02 E-N=-2.005755271698D+03 KE= 6.507476335956D+02 Exact polarizability: 56.150 3.791 41.328 -1.858 0.498 39.712 Approx polarizability: 69.629 6.118 58.073 -3.967 0.253 57.011 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194399 0.000006174 -0.000073523 2 6 -0.000055764 -0.001457218 -0.000254073 3 6 -0.000184925 -0.000186754 -0.000077311 4 1 -0.000067798 -0.000045104 -0.000078138 5 1 0.000032033 -0.000093947 -0.000005255 6 1 -0.000016764 0.000210113 0.000136646 7 1 0.000025628 -0.000005634 0.000049025 8 1 0.000037632 -0.000081004 -0.000040468 9 1 0.000041150 0.000185357 0.000082572 10 17 0.000029249 0.000295536 -0.000001974 11 8 -0.000061912 0.001738169 0.000310024 12 1 0.000027072 -0.000565689 -0.000047526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738169 RMS 0.000407673 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 230.2438871172 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) = -653.944631070 A.U. after 9 cycles Convg = 0.4137D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53015 -19.14968 -10.25359 -10.25014 -10.19496 Alpha occ. eigenvalues -- -9.44654 -7.21062 -7.20066 -7.20048 -1.02647 Alpha occ. eigenvalues -- -0.85050 -0.77057 -0.68224 -0.61723 -0.49584 Alpha occ. eigenvalues -- -0.49080 -0.45173 -0.43153 -0.42285 -0.38095 Alpha occ. eigenvalues -- -0.37901 -0.33672 -0.29705 -0.29172 -0.27464 Alpha virt. eigenvalues -- 0.02505 0.06272 0.10589 0.12010 0.12952 Alpha virt. eigenvalues -- 0.15172 0.16685 0.16806 0.21331 0.23037 Alpha virt. eigenvalues -- 0.23495 0.40108 0.43682 0.46498 0.46972 Alpha virt. eigenvalues -- 0.50726 0.52666 0.56723 0.56757 0.57246 Alpha virt. eigenvalues -- 0.62368 0.68538 0.69189 0.77910 0.82074 Alpha virt. eigenvalues -- 0.83284 0.84873 0.87676 0.88543 0.89055 Alpha virt. eigenvalues -- 0.90232 0.90988 0.94575 0.96936 0.97867 Alpha virt. eigenvalues -- 1.00407 1.03836 1.11158 1.12170 1.14816 Alpha virt. eigenvalues -- 1.34736 1.42721 1.45771 1.55469 1.65404 Alpha virt. eigenvalues -- 1.73113 1.75129 1.77068 1.83480 1.94711 Alpha virt. eigenvalues -- 1.95527 2.03813 2.12211 2.16700 2.19783 Alpha virt. eigenvalues -- 2.20534 2.22460 2.34236 2.50662 2.50884 Alpha virt. eigenvalues -- 2.57593 2.71928 2.85215 3.74848 4.11150 Alpha virt. eigenvalues -- 4.22594 4.31643 4.48792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198956 0.342596 -0.054865 0.373346 0.363029 0.343617 2 C 0.342596 4.743389 0.310760 -0.025651 -0.028833 -0.024446 3 C -0.054865 0.310760 5.316702 0.005255 -0.008827 0.001217 4 H 0.373346 -0.025651 0.005255 0.527383 -0.029750 -0.024946 5 H 0.363029 -0.028833 -0.008827 -0.029750 0.583429 -0.029784 6 H 0.343617 -0.024446 0.001217 -0.024946 -0.029784 0.588881 7 H -0.048633 0.392452 -0.057779 -0.004631 0.005296 -0.000917 8 H -0.005872 -0.029647 0.352294 -0.000169 0.005301 0.000072 9 H 0.000855 -0.026417 0.342046 -0.000159 -0.000022 0.001273 10 Cl 0.006153 -0.052708 0.229398 -0.000158 -0.000051 -0.000184 11 O -0.047894 0.283205 -0.054613 0.002494 -0.001980 0.003612 12 H -0.005873 -0.030269 -0.007221 -0.000719 0.005205 -0.000050 7 8 9 10 11 12 1 C -0.048633 -0.005872 0.000855 0.006153 -0.047894 -0.005873 2 C 0.392452 -0.029647 -0.026417 -0.052708 0.283205 -0.030269 3 C -0.057779 0.352294 0.342046 0.229398 -0.054613 -0.007221 4 H -0.004631 -0.000169 -0.000159 -0.000158 0.002494 -0.000719 5 H 0.005296 0.005301 -0.000022 -0.000051 -0.001980 0.005205 6 H -0.000917 0.000072 0.001273 -0.000184 0.003612 -0.000050 7 H 0.582565 0.005804 -0.001301 0.000137 -0.043861 0.008168 8 H 0.005804 0.575153 -0.033427 -0.047885 -0.002691 0.005390 9 H -0.001301 -0.033427 0.576304 -0.043903 0.003324 0.000035 10 Cl 0.000137 -0.047885 -0.043903 16.977966 0.006626 -0.000221 11 O -0.043861 -0.002691 0.003324 0.006626 8.213462 0.231929 12 H 0.008168 0.005390 0.000035 -0.000221 0.231929 0.406749 Mulliken atomic charges: 1 1 C -0.465415 2 C 0.145569 3 C -0.374368 4 H 0.177707 5 H 0.136988 6 H 0.141654 7 H 0.162700 8 H 0.175678 9 H 0.181393 10 Cl -0.075170 11 O -0.593612 12 H 0.386876 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009065 2 C 0.308269 3 C -0.017297 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 Cl -0.075170 11 O -0.206736 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.009700 2 C 0.479947 3 C 0.356038 4 H -0.009764 5 H -0.023739 6 H -0.018879 7 H -0.037902 8 H -0.048376 9 H -0.041118 10 Cl -0.334293 11 O -0.569102 12 H 0.237488 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042682 2 C 0.442045 3 C 0.266543 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 Cl -0.334293 11 O -0.331614 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.6849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3024 Y= -1.6680 Z= 1.3458 Tot= 3.1456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4269 YY= -39.5257 ZZ= -35.2048 XY= 0.6918 XZ= -1.0004 YZ= 2.0272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0411 YY= -1.1399 ZZ= 3.1810 XY= 0.6918 XZ= -1.0004 YZ= 2.0272 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8386 YYY= 0.3578 ZZZ= 3.3209 XYY= 2.3086 XXY= 4.2362 XXZ= -0.0709 XZZ= -2.4889 YZZ= 4.7856 YYZ= 3.2869 XYZ= -2.8150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.3701 YYYY= -170.6463 ZZZZ= -66.2797 XXXY= -1.5364 XXXZ= -2.7787 YYYX= -3.7366 YYYZ= 9.4781 ZZZX= -3.2497 ZZZY= 3.4441 XXYY= -133.0600 XXZZ= -112.1112 YYZZ= -36.2109 XXYZ= 1.9631 YYXZ= -3.8551 ZZXY= -5.1064 N-N= 2.302438871172D+02 E-N=-2.005707316000D+03 KE= 6.507456096748D+02 Exact polarizability: 56.164 3.844 41.677 -1.872 0.563 39.719 Approx polarizability: 69.705 6.195 58.685 -4.001 0.348 57.020 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166387 0.000091441 -0.000017757 2 6 -0.000158082 0.001370133 0.000217551 3 6 0.000775092 0.000354933 -0.000056269 4 1 0.000093791 0.000032945 0.000078856 5 1 -0.000028155 0.000090961 0.000047804 6 1 0.000011292 -0.000254872 -0.000116031 7 1 0.000007434 -0.000038303 0.000037047 8 1 -0.000088204 0.000092368 0.000037787 9 1 -0.000154015 -0.000191844 -0.000056931 10 17 -0.000345898 -0.000460963 0.000096783 11 8 0.000041045 -0.001608418 -0.000300580 12 1 0.000012089 0.000521618 0.000031741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608418 RMS 0.000414998 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 230.2438871172 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) = -653.945017849 A.U. after 9 cycles Convg = 0.6240D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52955 -19.15224 -10.25275 -10.24918 -10.19312 Alpha occ. eigenvalues -- -9.44596 -7.21003 -7.20008 -7.19989 -1.02874 Alpha occ. eigenvalues -- -0.84986 -0.76956 -0.68101 -0.61731 -0.49612 Alpha occ. eigenvalues -- -0.49020 -0.45078 -0.43057 -0.42178 -0.38052 Alpha occ. eigenvalues -- -0.37794 -0.33751 -0.29707 -0.29118 -0.27598 Alpha virt. eigenvalues -- 0.02582 0.06022 0.10797 0.11830 0.13063 Alpha virt. eigenvalues -- 0.15423 0.16966 0.17182 0.21421 0.23050 Alpha virt. eigenvalues -- 0.23572 0.40135 0.43747 0.46540 0.47032 Alpha virt. eigenvalues -- 0.50849 0.52775 0.56826 0.56900 0.57299 Alpha virt. eigenvalues -- 0.62462 0.68686 0.69234 0.78050 0.81738 Alpha virt. eigenvalues -- 0.83408 0.84945 0.87905 0.88600 0.89166 Alpha virt. eigenvalues -- 0.90326 0.91095 0.94771 0.96945 0.97771 Alpha virt. eigenvalues -- 1.00370 1.03630 1.11178 1.12104 1.14649 Alpha virt. eigenvalues -- 1.34873 1.42694 1.45822 1.55327 1.65482 Alpha virt. eigenvalues -- 1.73075 1.75233 1.77116 1.83360 1.94762 Alpha virt. eigenvalues -- 1.95642 2.03914 2.12197 2.16769 2.19898 Alpha virt. eigenvalues -- 2.20665 2.22494 2.34115 2.50712 2.50920 Alpha virt. eigenvalues -- 2.57535 2.71989 2.85070 3.74571 4.11234 Alpha virt. eigenvalues -- 4.22739 4.31719 4.48888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193365 0.344765 -0.054720 0.373396 0.360858 0.347894 2 C 0.344765 4.747339 0.312622 -0.025928 -0.029648 -0.024140 3 C -0.054720 0.312622 5.312682 0.005236 -0.008985 0.001196 4 H 0.373396 -0.025928 0.005236 0.527890 -0.030641 -0.023894 5 H 0.360858 -0.029648 -0.008985 -0.030641 0.594670 -0.029443 6 H 0.347894 -0.024140 0.001196 -0.023894 -0.029443 0.570979 7 H -0.047336 0.393475 -0.056604 -0.004609 0.005283 -0.000995 8 H -0.005877 -0.030298 0.350225 -0.000174 0.005412 0.000060 9 H 0.000795 -0.026067 0.345568 -0.000148 -0.000045 0.001250 10 Cl 0.006123 -0.052773 0.228948 -0.000158 -0.000053 -0.000175 11 O -0.047789 0.279380 -0.054345 0.002500 -0.002079 0.003529 12 H -0.005885 -0.030733 -0.007342 -0.000724 0.005434 -0.000060 7 8 9 10 11 12 1 C -0.047336 -0.005877 0.000795 0.006123 -0.047789 -0.005885 2 C 0.393475 -0.030298 -0.026067 -0.052773 0.279380 -0.030733 3 C -0.056604 0.350225 0.345568 0.228948 -0.054345 -0.007342 4 H -0.004609 -0.000174 -0.000148 -0.000158 0.002500 -0.000724 5 H 0.005283 0.005412 -0.000045 -0.000053 -0.002079 0.005434 6 H -0.000995 0.000060 0.001250 -0.000175 0.003529 -0.000060 7 H 0.570050 0.005786 -0.001374 -0.000021 -0.043222 0.008195 8 H 0.005786 0.585983 -0.033123 -0.048652 -0.002790 0.005628 9 H -0.001374 -0.033123 0.560642 -0.043016 0.003255 0.000029 10 Cl -0.000021 -0.048652 -0.043016 16.980460 0.006677 -0.000199 11 O -0.043222 -0.002790 0.003255 0.006677 8.222291 0.229489 12 H 0.008195 0.005628 0.000029 -0.000199 0.229489 0.415763 Mulliken atomic charges: 1 1 C -0.465588 2 C 0.142005 3 C -0.374481 4 H 0.177253 5 H 0.129238 6 H 0.153799 7 H 0.171372 8 H 0.167819 9 H 0.192234 10 Cl -0.077161 11 O -0.596895 12 H 0.380405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005299 2 C 0.313377 3 C -0.014427 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 Cl -0.077161 11 O -0.216490 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.009382 2 C 0.476450 3 C 0.356930 4 H -0.009818 5 H -0.029494 6 H -0.008598 7 H -0.030912 8 H -0.054484 9 H -0.031757 10 Cl -0.336666 11 O -0.569821 12 H 0.228789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038528 2 C 0.445537 3 C 0.270688 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 Cl -0.336666 11 O -0.341031 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.6313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3118 Y= -1.8703 Z= 1.1522 Tot= 3.1891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4298 YY= -39.4136 ZZ= -35.2418 XY= 0.8185 XZ= -0.8734 YZ= 2.0610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0681 YY= -1.0519 ZZ= 3.1199 XY= 0.8185 XZ= -0.8734 YZ= 2.0610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9947 YYY= -0.5021 ZZZ= 2.8145 XYY= 2.1889 XXY= 3.6934 XXZ= -0.5760 XZZ= -2.4628 YZZ= 4.6904 YYZ= 3.0283 XYZ= -2.8765 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.3456 YYYY= -169.8806 ZZZZ= -66.4282 XXXY= -0.8602 XXXZ= -2.1100 YYYX= -3.0099 YYYZ= 9.5633 ZZZX= -2.9073 ZZZY= 3.5267 XXYY= -132.5377 XXZZ= -112.2335 YYZZ= -36.2448 XXYZ= 2.2189 YYXZ= -3.5650 ZZXY= -5.0112 N-N= 2.302438871172D+02 E-N=-2.005724977438D+03 KE= 6.507473745821D+02 Exact polarizability: 56.145 3.824 41.467 -1.906 0.526 39.803 Approx polarizability: 69.667 6.174 58.320 -4.032 0.281 57.174 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011927 0.000051724 -0.000294447 2 6 -0.000166215 -0.000289020 -0.000513954 3 6 0.000530273 0.000156478 -0.000433418 4 1 0.000091552 -0.000097005 -0.000076091 5 1 0.000021064 0.000024318 0.000330107 6 1 -0.000030761 0.000115976 -0.000057410 7 1 -0.000052235 -0.000044790 0.000238458 8 1 -0.000174958 0.000018402 0.000216161 9 1 -0.000078563 0.000060965 -0.000088064 10 17 -0.000205944 -0.000121801 0.000399403 11 8 0.000102304 0.000332857 0.000417092 12 1 -0.000048444 -0.000208104 -0.000137836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530273 RMS 0.000226274 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 230.2438871172 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 230.2438871172 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) = -653.947015021 A.U. after 9 cycles Convg = 0.6171D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 45.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.52938 -19.15134 -10.25402 -10.24777 -10.19325 Alpha occ. eigenvalues -- -9.44581 -7.20985 -7.19995 -7.19976 -1.02797 Alpha occ. eigenvalues -- -0.84941 -0.76980 -0.68059 -0.61706 -0.49545 Alpha occ. eigenvalues -- -0.49013 -0.45071 -0.43000 -0.42140 -0.38055 Alpha occ. eigenvalues -- -0.37827 -0.33784 -0.29680 -0.29110 -0.27560 Alpha virt. eigenvalues -- 0.02626 0.06429 0.10792 0.12227 0.13241 Alpha virt. eigenvalues -- 0.15178 0.16672 0.17121 0.21526 0.23058 Alpha virt. eigenvalues -- 0.23578 0.40098 0.43724 0.46540 0.47020 Alpha virt. eigenvalues -- 0.50883 0.52788 0.56827 0.56850 0.57360 Alpha virt. eigenvalues -- 0.62393 0.68566 0.69250 0.78108 0.81891 Alpha virt. eigenvalues -- 0.83503 0.84961 0.87801 0.88714 0.89150 Alpha virt. eigenvalues -- 0.90303 0.91143 0.94764 0.96983 0.97852 Alpha virt. eigenvalues -- 1.00430 1.03704 1.11189 1.12132 1.14669 Alpha virt. eigenvalues -- 1.34915 1.42687 1.45836 1.55388 1.65354 Alpha virt. eigenvalues -- 1.73120 1.75220 1.77094 1.83409 1.94770 Alpha virt. eigenvalues -- 1.95641 2.03944 2.12173 2.16800 2.19924 Alpha virt. eigenvalues -- 2.20724 2.22506 2.34173 2.50704 2.50901 Alpha virt. eigenvalues -- 2.57545 2.71960 2.85051 3.74624 4.11280 Alpha virt. eigenvalues -- 4.22742 4.31753 4.48818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193540 0.345054 -0.054877 0.371463 0.365949 0.345707 2 C 0.345054 4.742125 0.315506 -0.026230 -0.028715 -0.024581 3 C -0.054877 0.315506 5.309326 0.005302 -0.008504 0.001070 4 H 0.371463 -0.026230 0.005302 0.538280 -0.029640 -0.025340 5 H 0.365949 -0.028715 -0.008504 -0.029640 0.569383 -0.028450 6 H 0.345707 -0.024581 0.001070 -0.025340 -0.028450 0.581012 7 H -0.049121 0.390279 -0.058152 -0.004726 0.005282 -0.000903 8 H -0.005685 -0.029533 0.355026 -0.000162 0.005043 0.000064 9 H 0.000732 -0.026482 0.344299 -0.000156 -0.000028 0.001258 10 Cl 0.006156 -0.052586 0.226948 -0.000163 -0.000047 -0.000178 11 O -0.048062 0.281469 -0.054815 0.002473 -0.001968 0.003586 12 H -0.005535 -0.030545 -0.006840 -0.000708 0.005091 -0.000054 7 8 9 10 11 12 1 C -0.049121 -0.005685 0.000732 0.006156 -0.048062 -0.005535 2 C 0.390279 -0.029533 -0.026482 -0.052586 0.281469 -0.030545 3 C -0.058152 0.355026 0.344299 0.226948 -0.054815 -0.006840 4 H -0.004726 -0.000162 -0.000156 -0.000163 0.002473 -0.000708 5 H 0.005282 0.005043 -0.000028 -0.000047 -0.001968 0.005091 6 H -0.000903 0.000064 0.001258 -0.000178 0.003586 -0.000054 7 H 0.595661 0.005787 -0.001300 0.000272 -0.044624 0.008225 8 H 0.005787 0.561043 -0.031922 -0.047177 -0.002672 0.005244 9 H -0.001300 -0.031922 0.566312 -0.043563 0.003284 0.000029 10 Cl 0.000272 -0.047177 -0.043563 16.985890 0.006561 -0.000207 11 O -0.044624 -0.002672 0.003284 0.006561 8.222584 0.233049 12 H 0.008225 0.005244 0.000029 -0.000207 0.233049 0.402925 Mulliken atomic charges: 1 1 C -0.465321 2 C 0.144240 3 C -0.374290 4 H 0.169605 5 H 0.146603 6 H 0.146808 7 H 0.153320 8 H 0.184945 9 H 0.187535 10 Cl -0.081906 11 O -0.600864 12 H 0.389326 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002305 2 C 0.297560 3 C -0.001810 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 Cl -0.081906 11 O -0.211538 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.007924 2 C 0.484883 3 C 0.353090 4 H -0.015890 5 H -0.016165 6 H -0.014142 7 H -0.045901 8 H -0.040056 9 H -0.034736 10 Cl -0.341173 11 O -0.578548 12 H 0.240716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038273 2 C 0.438981 3 C 0.278298 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 Cl -0.341173 11 O -0.337833 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 665.6347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3297 Y= -1.8652 Z= 1.5338 Tot= 3.3555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5016 YY= -39.4222 ZZ= -35.1661 XY= 0.7945 XZ= -1.1038 YZ= 1.9977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1383 YY= -1.0589 ZZ= 3.1972 XY= 0.7945 XZ= -1.1038 YZ= 1.9977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0293 YYY= -0.3163 ZZZ= 3.8513 XYY= 2.1975 XXY= 3.6744 XXZ= 0.4880 XZZ= -2.5414 YZZ= 4.6212 YYZ= 3.4292 XYZ= -2.8046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.5432 YYYY= -170.0963 ZZZZ= -66.1178 XXXY= -0.8291 XXXZ= -3.5633 YYYX= -3.2703 YYYZ= 9.4778 ZZZX= -3.5695 ZZZY= 3.3184 XXYY= -132.6639 XXZZ= -112.0156 YYZZ= -36.0491 XXYZ= 1.8574 YYXZ= -3.9133 ZZXY= -5.0130 N-N= 2.302438871172D+02 E-N=-2.005737492260D+03 KE= 6.507458460412D+02 Exact polarizability: 56.168 3.810 41.532 -1.824 0.533 39.631 Approx polarizability: 69.666 6.138 58.426 -3.936 0.317 56.863 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019078 0.000033880 0.000178494 2 6 -0.000053477 0.000213334 0.000508130 3 6 0.000064326 0.000000747 0.000277598 4 1 -0.000066371 0.000080345 0.000075066 5 1 -0.000019722 -0.000024425 -0.000264976 6 1 0.000027771 -0.000136302 0.000078660 7 1 0.000088037 -0.000001366 -0.000180539 8 1 0.000122197 -0.000004560 -0.000193442 9 1 -0.000034935 -0.000039011 0.000115647 10 17 -0.000112076 -0.000054805 -0.000309282 11 8 -0.000121485 -0.000229018 -0.000423642 12 1 0.000086657 0.000161181 0.000138286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508130 RMS 0.000171084 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= 1 Difference= 1.9841439399D-04 Isotropic polarizability= 45.79 Bohr**3. 1 2 3 1 0.561599D+02 2 0.381783D+01 0.414999D+02 3 -0.186489D+01 0.529684D+00 0.397156D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.4806684314D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 6.2753378314D-04 Max difference in off-diagonal hyperpolarizabilities= 3.5667342504D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.229462D+01 K= 2 block: 1 2 1 -0.375667D+01 2 -0.140999D+02 -0.925204D+02 K= 3 block: 1 2 3 1 -0.607526D+01 2 0.373204D+01 -0.170284D+02 3 -0.214994D+02 -0.174017D+01 0.454149D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.0609 0.0039 0.0049 0.0049 6.1118 10.1301 Low frequencies --- 105.8725 204.1607 240.9976 Diagonal vibrational polarizability: 48.9110238 4.7149432 3.1638589 Diagonal vibrational hyperpolarizability: -89.6462230 -16.8306856 14.1015656 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 -- 105.8162 204.1592 240.9899 Red. masses -- 2.9465 4.3237 1.0950 Frc consts -- 0.0194 0.1062 0.0375 IR Inten -- 2.3811 1.0742 1.9049 Raman Activ -- 1.1607 0.9216 0.1297 Depolar (P) -- 0.7491 0.6502 0.6961 Depolar (U) -- 0.8566 0.7880 0.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.14 0.06 -0.08 0.14 0.00 0.02 0.01 2 6 0.03 0.06 0.06 -0.09 0.12 -0.08 -0.01 0.02 0.00 3 6 0.01 0.14 0.20 -0.02 0.10 -0.19 0.01 -0.01 -0.04 4 1 0.06 -0.08 -0.21 -0.13 -0.10 0.47 0.03 -0.29 -0.45 5 1 -0.09 -0.15 -0.17 0.37 -0.30 0.18 -0.24 0.53 0.00 6 1 0.17 -0.03 -0.22 0.06 -0.01 -0.04 0.19 -0.19 0.51 7 1 0.17 0.09 0.08 -0.24 0.16 -0.10 -0.01 0.04 0.00 8 1 0.06 0.43 0.20 -0.08 -0.06 -0.20 0.01 -0.09 -0.04 9 1 -0.08 0.06 0.45 -0.09 0.14 -0.32 0.00 0.02 -0.12 10 17 0.04 -0.08 -0.08 0.13 -0.10 0.07 0.02 -0.01 0.00 11 8 -0.13 0.05 0.08 -0.24 0.11 -0.06 -0.04 0.01 0.03 12 1 -0.44 0.01 0.04 0.01 0.08 -0.02 -0.15 -0.03 0.02 4 5 6 A A A Frequencies -- 282.1553 335.9468 455.9574 Red. masses -- 1.0745 3.4017 2.1830 Frc consts -- 0.0504 0.2262 0.2674 IR Inten -- 109.3446 2.0765 7.3731 Raman Activ -- 2.9709 2.3947 0.8044 Depolar (P) -- 0.7500 0.2999 0.6511 Depolar (U) -- 0.8571 0.4614 0.7887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.23 -0.14 0.03 0.01 0.00 -0.03 2 6 0.01 -0.01 -0.01 0.06 0.12 -0.02 0.05 0.02 0.20 3 6 0.02 -0.03 -0.02 -0.06 0.01 -0.02 0.07 -0.14 0.04 4 1 -0.01 0.11 0.13 0.00 -0.48 0.03 0.11 0.07 -0.12 5 1 0.08 -0.02 0.05 0.31 -0.17 0.04 -0.20 -0.15 -0.07 6 1 -0.10 0.06 -0.02 0.58 -0.17 0.09 0.08 0.07 -0.19 7 1 0.00 -0.02 -0.01 0.06 0.14 -0.02 0.12 -0.07 0.20 8 1 0.02 -0.06 -0.02 -0.13 -0.04 -0.03 0.22 -0.59 0.05 9 1 0.03 -0.02 -0.07 -0.14 0.03 -0.08 0.00 0.00 -0.40 10 17 0.01 0.01 0.00 -0.15 -0.03 0.01 -0.01 0.00 -0.01 11 8 0.03 -0.01 -0.01 0.14 0.11 0.00 -0.09 0.11 -0.09 12 1 -0.95 -0.01 -0.15 -0.19 0.12 -0.05 0.02 0.37 -0.08 7 8 9 A A A Frequencies -- 470.5541 746.7618 845.0007 Red. masses -- 3.4547 4.6643 2.8802 Frc consts -- 0.4507 1.5325 1.2117 IR Inten -- 30.7663 33.8026 14.7591 Raman Activ -- 4.2802 13.9367 4.3299 Depolar (P) -- 0.3272 0.2921 0.4289 Depolar (U) -- 0.4931 0.4521 0.6003 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.18 0.02 -0.05 -0.03 0.02 0.14 0.05 0.03 2 6 0.18 -0.03 -0.10 0.03 -0.05 0.09 -0.01 -0.01 0.13 3 6 0.06 -0.05 0.02 0.35 0.30 -0.18 -0.22 0.18 -0.02 4 1 0.27 0.37 0.16 0.21 0.19 -0.19 0.35 0.20 -0.18 5 1 0.43 0.37 0.07 -0.40 -0.07 -0.04 -0.18 -0.05 -0.04 6 1 -0.14 0.13 0.16 -0.17 0.02 -0.12 0.18 0.13 -0.16 7 1 0.29 0.03 -0.08 -0.22 -0.07 0.04 -0.08 -0.21 0.11 8 1 -0.03 -0.02 0.02 0.31 0.20 -0.18 -0.17 -0.22 -0.01 9 1 0.03 -0.06 0.05 0.26 0.27 -0.12 -0.30 0.33 -0.44 10 17 -0.09 -0.02 0.00 -0.12 -0.07 0.05 0.03 0.00 -0.01 11 8 -0.21 -0.08 0.01 0.02 -0.04 -0.01 0.02 -0.18 -0.04 12 1 0.14 -0.25 0.07 -0.02 0.04 -0.02 -0.02 -0.03 -0.05 10 11 12 A A A Frequencies -- 900.2334 954.5755 1068.9945 Red. masses -- 1.4752 1.8295 1.5426 Frc consts -- 0.7044 0.9822 1.0386 IR Inten -- 2.0340 6.1422 58.9076 Raman Activ -- 1.5256 7.5138 2.7325 Depolar (P) -- 0.6186 0.4808 0.7036 Depolar (U) -- 0.7644 0.6494 0.8260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.04 -0.02 0.15 -0.03 0.03 0.01 0.08 2 6 0.06 0.02 -0.05 -0.12 0.08 -0.01 -0.02 -0.05 -0.13 3 6 0.00 0.11 0.10 0.10 0.01 0.07 0.02 0.01 0.09 4 1 -0.19 -0.03 0.19 -0.43 -0.36 0.09 0.22 0.06 -0.20 5 1 0.24 0.14 0.04 0.21 -0.15 0.00 -0.37 -0.17 -0.01 6 1 -0.34 -0.16 0.19 0.60 0.15 -0.06 0.12 0.11 -0.19 7 1 0.37 0.00 0.00 -0.04 -0.03 -0.01 -0.27 -0.24 -0.17 8 1 0.00 -0.45 0.10 0.17 -0.20 0.08 -0.26 -0.29 0.08 9 1 0.01 0.29 -0.43 0.20 0.06 -0.09 0.28 0.09 -0.14 10 17 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 11 8 0.02 0.00 0.01 0.00 -0.11 -0.03 0.00 0.09 0.02 12 1 0.02 -0.11 0.01 0.03 -0.15 -0.03 -0.01 -0.45 0.04 13 14 15 A A A Frequencies -- 1089.6978 1167.1072 1192.7362 Red. masses -- 2.4096 1.7855 1.2896 Frc consts -- 1.6858 1.4329 1.0809 IR Inten -- 8.3403 71.1367 7.2652 Raman Activ -- 7.7458 1.8073 9.1163 Depolar (P) -- 0.5952 0.6011 0.7322 Depolar (U) -- 0.7462 0.7509 0.8454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.12 0.03 -0.07 0.02 0.05 -0.05 -0.01 2 6 0.24 0.16 -0.03 -0.04 0.18 -0.03 -0.09 0.08 -0.03 3 6 -0.01 -0.03 -0.03 0.06 -0.04 0.08 0.03 -0.03 0.03 4 1 -0.15 -0.19 -0.10 0.22 0.18 -0.03 0.18 0.15 -0.01 5 1 -0.49 -0.35 0.04 -0.17 0.12 0.00 -0.02 0.13 -0.01 6 1 0.16 0.08 -0.13 -0.27 -0.04 -0.03 -0.20 -0.04 -0.01 7 1 0.27 0.03 -0.04 -0.31 0.54 -0.06 -0.15 -0.11 -0.05 8 1 0.01 0.14 -0.03 -0.37 -0.12 0.05 0.66 -0.04 0.08 9 1 -0.41 -0.07 0.05 0.28 -0.02 0.02 -0.51 -0.04 0.01 10 17 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 11 8 -0.02 -0.07 -0.03 0.01 -0.11 -0.03 0.02 0.00 -0.01 12 1 0.00 -0.35 -0.03 0.00 0.33 -0.05 0.00 -0.35 0.00 16 17 18 A A A Frequencies -- 1308.1913 1348.0839 1382.0897 Red. masses -- 1.1932 1.4798 1.3545 Frc consts -- 1.2032 1.5845 1.5244 IR Inten -- 28.6255 7.2486 4.0609 Raman Activ -- 3.6232 1.9693 6.5819 Depolar (P) -- 0.7319 0.7457 0.7013 Depolar (U) -- 0.8452 0.8543 0.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 0.01 -0.03 -0.07 0.03 -0.01 0.03 2 6 -0.04 0.03 -0.03 0.02 0.11 0.14 -0.14 0.01 0.02 3 6 -0.10 0.00 -0.03 -0.03 -0.02 -0.04 0.09 -0.01 -0.03 4 1 0.13 0.07 -0.07 -0.07 0.07 0.18 0.10 0.06 -0.02 5 1 -0.13 -0.01 0.02 0.09 0.11 -0.03 -0.09 0.07 0.02 6 1 0.01 0.04 -0.09 -0.12 -0.11 0.15 0.00 0.04 -0.09 7 1 0.50 0.09 0.06 -0.18 -0.36 0.10 0.73 -0.01 0.15 8 1 0.49 0.07 0.01 -0.22 0.08 -0.05 -0.50 -0.01 -0.06 9 1 0.64 0.00 0.04 0.43 -0.05 0.11 -0.26 -0.06 0.09 10 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 0.00 0.00 0.02 -0.04 0.01 0.01 -0.01 12 1 0.00 0.01 0.00 0.00 -0.65 -0.01 0.00 -0.20 0.00 19 20 21 A A A Frequencies -- 1431.5856 1445.4630 1503.8504 Red. masses -- 1.2281 1.2046 1.0975 Frc consts -- 1.4829 1.4829 1.4624 IR Inten -- 5.6862 46.1567 2.8335 Raman Activ -- 2.8747 12.3002 4.7982 Depolar (P) -- 0.7316 0.7161 0.7252 Depolar (U) -- 0.8450 0.8345 0.8407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 0.02 0.03 0.04 -0.01 0.00 0.01 -0.01 2 6 0.02 -0.01 0.02 0.00 -0.09 0.05 -0.02 -0.01 0.00 3 6 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.07 0.05 4 1 0.32 0.42 -0.16 -0.07 -0.09 0.02 0.06 0.07 -0.04 5 1 0.46 0.20 0.12 -0.11 -0.20 -0.04 0.04 -0.12 0.00 6 1 0.56 0.00 -0.12 -0.10 -0.03 0.16 0.03 -0.05 0.12 7 1 -0.06 0.22 0.01 -0.05 0.81 0.08 0.03 0.06 0.01 8 1 0.00 -0.05 0.01 0.07 -0.09 0.01 -0.04 0.68 0.02 9 1 -0.03 -0.01 0.04 -0.03 0.00 0.06 0.02 0.19 -0.66 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.02 0.01 0.02 -0.05 0.00 0.00 -0.01 12 1 -0.01 -0.16 -0.01 0.00 -0.44 -0.03 0.01 -0.07 0.00 22 23 24 A A A Frequencies -- 1522.4076 1526.3590 3042.2830 Red. masses -- 1.0571 1.0491 1.0403 Frc consts -- 1.4436 1.4400 5.6728 IR Inten -- 6.5768 5.2588 14.5380 Raman Activ -- 15.5086 16.2490 93.5087 Depolar (P) -- 0.7499 0.7494 0.0164 Depolar (U) -- 0.8571 0.8568 0.0323 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.02 -0.03 -0.04 0.03 0.02 -0.03 2 6 0.02 -0.03 0.03 0.01 -0.03 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.19 -0.33 0.00 -0.14 0.28 0.63 -0.28 0.21 -0.17 5 1 0.04 0.57 0.06 -0.50 0.29 -0.09 -0.12 -0.04 0.76 6 1 -0.12 0.24 -0.62 0.39 -0.05 0.05 0.00 -0.45 -0.19 7 1 -0.08 0.12 0.02 0.01 0.06 -0.02 0.01 0.00 -0.06 8 1 0.00 0.13 0.00 0.03 0.02 0.00 0.01 0.00 -0.05 9 1 0.02 0.04 -0.12 -0.03 0.02 -0.05 0.00 0.04 0.02 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.10 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3080.2708 3091.2424 3111.5484 Red. masses -- 1.0678 1.0786 1.0977 Frc consts -- 5.9693 6.0726 6.2618 IR Inten -- 8.1081 18.8701 32.7586 Raman Activ -- 144.9617 44.8312 28.7270 Depolar (P) -- 0.1713 0.6602 0.2854 Depolar (U) -- 0.2924 0.7953 0.4441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.01 0.03 -0.01 -0.04 -0.07 2 6 0.00 0.00 0.04 0.01 0.00 -0.06 0.01 0.00 -0.03 3 6 0.00 0.03 -0.05 0.00 0.03 -0.02 0.00 0.02 0.01 4 1 0.03 -0.02 0.01 -0.14 0.11 -0.07 0.14 -0.11 0.06 5 1 -0.02 -0.01 0.11 0.03 0.01 -0.17 -0.09 -0.04 0.54 6 1 0.00 0.09 0.04 0.00 -0.29 -0.11 0.00 0.63 0.24 7 1 0.07 0.02 -0.49 -0.11 -0.03 0.74 -0.06 -0.02 0.38 8 1 -0.05 0.02 0.74 -0.02 0.01 0.40 0.00 0.00 -0.03 9 1 0.01 -0.38 -0.14 0.01 -0.32 -0.12 0.00 -0.19 -0.07 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 3140.0045 3148.7387 3718.5736 Red. masses -- 1.1017 1.1069 1.0659 Frc consts -- 6.4001 6.4660 8.6837 IR Inten -- 16.9364 21.1823 8.5706 Raman Activ -- 84.5276 66.1600 63.4830 Depolar (P) -- 0.5931 0.5942 0.2714 Depolar (U) -- 0.7446 0.7455 0.4269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.01 -0.07 -0.06 0.00 0.00 0.00 4 1 0.66 -0.46 0.37 -0.05 0.04 -0.03 0.00 0.00 0.00 5 1 -0.04 0.00 0.17 -0.01 -0.01 0.06 0.00 0.00 0.00 6 1 -0.01 -0.38 -0.16 0.00 0.14 0.06 0.00 0.00 0.00 7 1 -0.01 -0.01 0.09 -0.02 -0.01 0.15 0.00 0.00 -0.02 8 1 0.00 0.00 0.08 -0.03 0.00 0.51 0.00 0.00 0.00 9 1 0.00 0.07 0.02 -0.03 0.78 0.26 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.14 -0.04 -0.99 ------------------- - 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 17 and mass 34.96885 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 94.01854 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 220.21086 851.020731004.10465 X 0.99977 0.02121 0.00115 Y -0.02122 0.99973 0.00988 Z -0.00094 -0.00990 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39332 0.10178 0.08626 Rotational constants (GHZ): 8.19551 2.12068 1.79736 Zero-point vibrational energy 262349.3 (Joules/Mol) 62.70299 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.25 293.74 346.73 405.96 483.35 (Kelvin) 656.02 677.02 1074.42 1215.77 1295.23 1373.42 1538.04 1567.83 1679.20 1716.08 1882.19 1939.59 1988.52 2059.73 2079.70 2163.70 2190.40 2196.09 4377.16 4431.82 4447.60 4476.82 4517.76 4530.33 5350.19 Zero-point correction= 0.099924 (Hartree/Particle) Thermal correction to Energy= 0.106263 Thermal correction to Enthalpy= 0.107207 Thermal correction to Gibbs Free Energy= 0.069764 Sum of electronic and zero-point Energies= -653.846022 Sum of electronic and thermal Energies= -653.839682 Sum of electronic and thermal Enthalpies= -653.838738 Sum of electronic and thermal Free Energies= -653.876182 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.681 21.557 78.807 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.534 Rotational 0.889 2.981 26.734 Vibrational 64.904 15.595 12.539 Vibration 1 0.605 1.945 3.344 Vibration 2 0.640 1.834 2.095 Vibration 3 0.658 1.778 1.796 Vibration 4 0.681 1.707 1.521 Vibration 5 0.717 1.604 1.231 Vibration 6 0.814 1.348 0.778 Vibration 7 0.828 1.315 0.736 Q Log10(Q) Ln(Q) Total Bot 0.814761D-32 -32.088970 -73.887584 Total V=0 0.745737D+14 13.872586 31.942809 Vib (Bot) 0.146430D-44 -44.834371 -103.234953 Vib (Bot) 1 0.193723D+01 0.287182 0.661260 Vib (Bot) 2 0.975099D+00 -0.010951 -0.025216 Vib (Bot) 3 0.813280D+00 -0.089760 -0.206680 Vib (Bot) 4 0.680627D+00 -0.167091 -0.384741 Vib (Bot) 5 0.554132D+00 -0.256387 -0.590353 Vib (Bot) 6 0.374280D+00 -0.426804 -0.982752 Vib (Bot) 7 0.358291D+00 -0.445764 -1.026409 Vib (V=0) 0.134025D+02 1.127185 2.595439 Vib (V=0) 1 0.250072D+01 0.398065 0.916578 Vib (V=0) 2 0.159582D+01 0.202984 0.467387 Vib (V=0) 3 0.145469D+01 0.162769 0.374790 Vib (V=0) 4 0.134454D+01 0.128575 0.296054 Vib (V=0) 5 0.124637D+01 0.095645 0.220232 Vib (V=0) 6 0.112457D+01 0.050986 0.117399 Vib (V=0) 7 0.111512D+01 0.047322 0.108962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358324D+08 7.554275 17.394362 Rotational 0.155283D+06 5.191125 11.953008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040687 -0.000050068 0.000014982 2 6 -0.000106453 -0.000034283 0.000027439 3 6 0.000306765 0.000047344 0.000032846 4 1 0.000008002 0.000013869 0.000005222 5 1 -0.000002902 0.000012313 -0.000016238 6 1 -0.000007775 0.000012593 -0.000004982 7 1 -0.000005462 0.000048463 -0.000019508 8 1 -0.000018335 -0.000017980 -0.000004715 9 1 -0.000048070 -0.000026304 -0.000023575 10 17 -0.000187765 0.000011769 0.000001957 11 8 0.000011027 -0.000036761 -0.000038655 12 1 0.000010280 0.000019045 0.000025226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306765 RMS 0.000067184 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000041( 1) -0.000050( 13) 0.000015( 25) 2 C -0.000106( 2) -0.000034( 14) 0.000027( 26) 3 C 0.000307( 3) 0.000047( 15) 0.000033( 27) 4 H 0.000008( 4) 0.000014( 16) 0.000005( 28) 5 H -0.000003( 5) 0.000012( 17) -0.000016( 29) 6 H -0.000008( 6) 0.000013( 18) -0.000005( 30) 7 H -0.000005( 7) 0.000048( 19) -0.000020( 31) 8 H -0.000018( 8) -0.000018( 20) -0.000005( 32) 9 H -0.000048( 9) -0.000026( 21) -0.000024( 33) 10 Cl -0.000188( 10) 0.000012( 22) 0.000002( 34) 11 O 0.000011( 11) -0.000037( 23) -0.000039( 35) 12 H 0.000010( 12) 0.000019( 24) 0.000025( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000306765 RMS 0.000067184 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 --- 0.00163 0.00257 0.00375 0.00912 0.01658 Eigenvalues --- 0.03332 0.03605 0.04850 0.05575 0.06452 Eigenvalues --- 0.06825 0.08484 0.09383 0.10535 0.11853 Eigenvalues --- 0.12155 0.16508 0.18622 0.20873 0.24329 Eigenvalues --- 0.34239 0.49450 0.59042 0.64568 0.71843 Eigenvalues --- 0.74764 0.81812 0.84134 0.86708 0.99638 Angle between quadratic step and forces= 76.13 degrees. Linear search not attempted -- first point. TrRot= -0.000182 -0.000139 0.000074 -0.000009 -0.000017 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.13494 0.00004 0.00000 0.00018 -0.00004 -4.13498 Y1 -1.16439 -0.00005 0.00000 0.00006 0.00000 -1.16439 Z1 0.45527 0.00001 0.00000 0.00062 0.00062 0.45589 X2 -1.24088 -0.00011 0.00000 -0.00008 -0.00029 -1.24117 Y2 -1.19436 -0.00003 0.00000 -0.00033 -0.00045 -1.19481 Z2 0.28779 0.00003 0.00000 -0.00025 -0.00019 0.28759 X3 -0.21708 0.00031 0.00000 0.00073 0.00056 -0.21652 Y3 1.50839 0.00005 0.00000 -0.00039 -0.00052 1.50787 Z3 0.39067 0.00003 0.00000 -0.00045 -0.00038 0.39029 X4 -4.84881 0.00001 0.00000 -0.00013 -0.00038 -4.84918 Y4 -3.10156 0.00001 0.00000 0.00015 0.00011 -3.10145 Z4 0.35106 0.00001 0.00000 0.00213 0.00212 0.35317 X5 -4.96046 0.00000 0.00000 -0.00012 -0.00029 -4.96075 Y5 -0.08814 0.00001 0.00000 -0.00082 -0.00087 -0.08901 Z5 -1.11564 -0.00002 0.00000 0.00010 0.00009 -1.11556 X6 -4.79422 -0.00001 0.00000 0.00072 0.00049 -4.79373 Y6 -0.31442 0.00001 0.00000 0.00147 0.00142 -0.31300 Z6 2.22492 0.00000 0.00000 0.00018 0.00017 2.22509 X7 -0.47000 -0.00001 0.00000 0.00039 0.00013 -0.46987 Y7 -2.24947 0.00005 0.00000 -0.00013 -0.00026 -2.24973 Z7 1.89248 -0.00002 0.00000 -0.00048 -0.00041 1.89207 X8 -0.82777 -0.00002 0.00000 0.00040 0.00029 -0.82748 Y8 2.59336 -0.00002 0.00000 -0.00109 -0.00122 2.59215 Z8 -1.26152 0.00000 0.00000 -0.00086 -0.00080 -1.26232 X9 -0.86730 -0.00005 0.00000 -0.00122 -0.00139 -0.86869 Y9 2.47823 -0.00003 0.00000 -0.00042 -0.00055 2.47768 Z9 2.09307 -0.00002 0.00000 -0.00119 -0.00113 2.09194 X10 3.20371 -0.00019 0.00000 -0.00059 -0.00075 3.20296 Y10 1.63083 0.00001 0.00000 0.00013 -0.00007 1.63076 Z10 0.43303 0.00000 0.00000 0.00061 0.00074 0.43377 X11 -0.39031 0.00001 0.00000 -0.00088 -0.00108 -0.39139 Y11 -2.53442 -0.00004 0.00000 -0.00040 -0.00053 -2.53495 Z11 -1.87302 -0.00004 0.00000 -0.00070 -0.00063 -1.87365 X12 -1.01459 0.00001 0.00000 0.00289 0.00273 -1.01186 Y12 -1.66462 0.00002 0.00000 0.00306 0.00294 -1.66168 Z12 -3.36410 0.00003 0.00000 -0.00024 -0.00018 -3.36428 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002937 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-2.865476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H7Cl1O1|PCUSER|10-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1-Chloro-2-propanol(alpha-Prop ylene chloride)||0,1|C,-2.1881177324,-0.6161684299,0.240918594|C,-0.65 66460627,-0.6320277358,0.1522907043|C,-0.1148746508,0.7982054447,0.206 7348236|H,-2.565877189,-1.6412746812,0.185770961|H,-2.6249639887,-0.04 66428118,-0.5903729177|H,-2.5369925398,-0.1663833315,1.1773771071|H,-0 .2487149435,-1.19036757,1.0014592433|H,-0.4380350012,1.3723490333,-0.6 675677276|H,-0.4589552778,1.3114222383,1.1076074862|Cl,1.6953296763,0. 8629986738,0.2291498506|O,-0.2065422136,-1.3411574269,-0.9911598539|H, -0.5368971723,-0.8808765913,-1.7802075124||Version=x86-Win32-G03RevB.0 4|State=1-A|HF=-653.9459455|RMSD=8.667e-009|RMSF=6.718e-005|Dipole=-1. 2314318,0.365791,-0.0526785|DipoleDeriv=-0.0767028,0.0091382,0.0647667 ,-0.1712324,0.0065454,-0.0409599,0.0045822,-0.0334535,0.096132,0.35566 97,-0.0324097,-0.1514151,0.1090474,0.5158223,0.2399201,-0.1177233,0.23 50031,0.5704333,0.8496823,0.0856767,0.0303594,0.0641609,0.0635501,-0.0 693259,0.0347408,-0.0115793,0.1518385,-0.0257135,-0.0649296,-0.006301, -0.0762346,-0.0875817,-0.0045143,-0.0124337,-0.012824,0.0746954,0.0104 466,0.0167994,-0.0172828,0.0593662,0.0023915,0.0927668,-0.0725417,0.08 95673,-0.0812841,0.0207484,0.0227426,0.0390391,0.0473741,0.0315395,-0. 0829263,0.0644348,-0.0718073,-0.0864495,-0.0171628,0.040326,-0.0452521 ,0.0230274,-0.0257858,0.0419751,-0.0281755,0.0361176,-0.0721904,-0.107 8939,0.0179102,-0.0712332,-0.0035684,0.0156938,0.0378276,-0.0588323,0. 0770584,-0.049551,-0.0905228,0.013596,0.052397,0.0079479,0.0213347,-0. 0550171,0.0468608,-0.0693455,-0.0305806,-0.6428282,-0.1354836,-0.00345 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32849,1.6549519,-0.3310802,1.5555123,-1.7051321,2.6142967,4.6920341,17 .1177183,3.0611131,0.9644605,0.2702226,0.1616334,0.0758934,0.3063425,5 .0479366,1.5405224,-0.0169743,0.0826935,0.0583466,-0.1476516,-0.111206 5,-0.0788952,5.2228589,1.0043006,0.327258,1.2948748,-2.1692109,0.72395 ,-0.8413589,0.3534436,2.4744702,-0.1360819,1.6346421,-4.1401224,-0.061 1343,-1.4245009,-3.398607,0.4253761,0.447379,-0.4015832,2.1676401,-3.0 296926,2.8707616,-0.6627189,0.4096713,-0.1623168,-1.5074875,0.0166422, -1.8931172,0.2964764,-0.3404767,0.8847084,0.1883642,-1.4103309,2.56643 36,-0.2918779,0.1232373,-0.3133063,-0.7608422,0.3955767,-7.3192567|Hyp erPolar=-15.8541248,21.1893847,-21.202192,1.4690807,11.7585033,-3.5028 255,16.0562204,-38.5883471,40.5367648,10.8972299|PG=C01 [X(C3H7Cl1O1)] |NImag=0||0.46752750,0.00440811,0.58819550,0.00329718,0.00803639,0.579 76584,-0.18064732,-0.00798813,-0.01236175,0.48516733,-0.00046474,-0.08 125859,0.00516522,-0.03944953,0.51308713,-0.00301147,0.00496217,-0.080 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,-0.00001904,-0.00002523|||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 22 minutes 7.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 04:14:35 2010.