Entering Gaussian System, Link 0=g03 Input=a0003.gjf Output=a0003.log Initial command: l1.exe .\gxx.inp a0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1064. 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; ------------------------------------ 1,3-Propanediol(Trimethylene glycol) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32282 -0.31068 -0.0005 C 0.20028 -0.29526 -0.00003 C 0.7778 1.11418 0.0008 H -1.70442 0.22285 -0.88781 H -1.70495 0.22087 0.88775 H 0.56604 -0.83378 -0.88182 H 0.5656 -0.83458 0.88145 H 0.42482 1.66616 -0.88706 H 0.42361 1.66563 0.88851 O 2.19677 1.00017 0.00175 H 2.56679 1.89571 0.00195 O -1.74159 -1.67123 -0.00217 H -2.71048 -1.68388 -0.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322816 -0.310676 -0.000502 2 6 0 0.200276 -0.295261 -0.000030 3 6 0 0.777799 1.114177 0.000799 4 1 0 -1.704418 0.222851 -0.887815 5 1 0 -1.704954 0.220867 0.887755 6 1 0 0.566045 -0.833776 -0.881824 7 1 0 0.565603 -0.834579 0.881454 8 1 0 0.424825 1.666164 -0.887059 9 1 0 0.423606 1.665632 0.888511 10 8 0 2.196769 1.000173 0.001745 11 1 0 2.566794 1.895709 0.001945 12 8 0 -1.741591 -1.671226 -0.002167 13 1 0 -2.710478 -1.683880 -0.001200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523171 0.000000 3 C 2.538266 1.523170 0.000000 4 H 1.103447 2.164362 2.783074 0.000000 5 H 1.103434 2.164359 2.783659 1.775571 0.000000 6 H 2.148990 1.096059 2.149042 2.504296 3.066124 7 H 2.149058 1.096057 2.149006 3.066181 2.503884 8 H 2.783546 2.164354 1.103437 2.572320 3.126468 9 H 2.783187 2.164367 1.103444 3.124970 2.572570 10 O 3.755770 2.379944 1.423542 4.076127 4.076245 11 H 4.471824 3.225021 1.952254 4.672620 4.673070 12 O 1.423542 2.379944 3.755769 2.091240 2.091248 13 H 1.952254 3.225021 4.471824 2.331065 2.330103 6 7 8 9 10 6 H 0.000000 7 H 1.763278 0.000000 8 H 2.503931 3.066133 0.000000 9 H 3.066173 2.504250 1.775571 0.000000 10 O 2.608318 2.607854 2.091244 2.091243 0.000000 11 H 3.497733 3.497538 2.330462 2.330706 0.968970 12 O 2.607739 2.608430 4.076097 4.076274 4.758893 13 H 3.497682 3.497585 4.673079 4.672612 5.593319 11 12 13 11 H 0.000000 12 O 5.593319 0.000000 13 H 6.376760 0.968971 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269133 -0.485453 -0.000502 2 6 0 0.000000 0.356777 -0.000030 3 6 0 -1.269133 -0.485452 0.000799 4 1 0 1.285444 -1.141201 -0.887815 5 1 0 1.287001 -1.139859 0.887755 6 1 0 -0.000407 1.007764 -0.881824 7 1 0 0.000409 1.008181 0.881454 8 1 0 -1.286876 -1.140407 -0.887059 9 1 0 -1.285569 -1.140652 0.888511 10 8 0 -2.379446 0.405432 0.001745 11 1 0 -3.188379 -0.127981 0.001945 12 8 0 2.379446 0.405431 -0.002167 13 1 0 3.188380 -0.127981 -0.001200 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7043140 2.0080251 1.8956392 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.398313256736 -0.917373526873 -0.000947966199 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 2.398313256736 -0.917373526873 -0.000947966199 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 2.398313256736 -0.917373526873 -0.000947966199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.398313256736 -0.917373526873 -0.000947966199 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.674210067312 -0.000056163203 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.000000000000 0.674210067312 -0.000056163203 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.000000000000 0.674210067312 -0.000056163203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000000000000 0.674210067312 -0.000056163203 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.398312932914 -0.917371517567 0.001509901051 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 -2.398312932914 -0.917371517567 0.001509901051 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 -2.398312932914 -0.917371517567 0.001509901051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.398312932914 -0.917371517567 0.001509901051 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.429136545189 -2.156557017887 -1.677726865730 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 2.429136545189 -2.156557017887 -1.677726865730 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.432079084797 -2.154021995218 1.677613330882 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 2.432079084797 -2.154021995218 1.677613330882 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.000769148885 1.904398463042 -1.666406000931 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 -0.000769148885 1.904398463042 -1.666406000931 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 0.000772269427 1.905186093518 1.665706193328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 0.000772269427 1.905186093518 1.665706193328 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -2.431842897803 -2.155057261993 -1.676298522846 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 -2.431842897803 -2.155057261993 -1.676298522846 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -2.429372662077 -2.155519330474 1.679042687491 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 -2.429372662077 -2.155519330474 1.679042687491 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 25 S 6 bf 58 - 58 -4.496501199762 0.766156139894 0.003297811065 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 26 SP 3 bf 59 - 62 -4.496501199762 0.766156139894 0.003297811065 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 27 SP 1 bf 63 - 66 -4.496501199762 0.766156139894 0.003297811065 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 28 D 1 bf 67 - 72 -4.496501199762 0.766156139894 0.003297811065 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -6.025164009661 -0.241849402107 0.003676434779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -6.025164009661 -0.241849402107 0.003676434779 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 31 S 6 bf 75 - 75 4.496500463947 0.766153744195 -0.004094531346 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 32 SP 3 bf 76 - 79 4.496500463947 0.766153744195 -0.004094531346 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 33 SP 1 bf 80 - 83 4.496500463947 0.766153744195 -0.004094531346 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 34 D 1 bf 84 - 89 4.496500463947 0.766153744195 -0.004094531346 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 6.025164753872 -0.241848758830 -0.002268124625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 6.025164753872 -0.241848758830 -0.002268124625 0.1612777588D+00 0.1000000000D+01 There are 91 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -269.549292762 A.U. after 12 cycles Convg = 0.5675D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 214 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14016 -19.14016 -10.23072 -10.23071 -10.17494 Alpha occ. eigenvalues -- -1.01314 -1.01106 -0.77194 -0.66184 -0.58541 Alpha occ. eigenvalues -- -0.50876 -0.50443 -0.48233 -0.42859 -0.39404 Alpha occ. eigenvalues -- -0.38364 -0.34588 -0.32829 -0.32411 -0.26843 Alpha occ. eigenvalues -- -0.26063 Alpha virt. eigenvalues -- 0.07400 0.07672 0.10011 0.13663 0.16195 Alpha virt. eigenvalues -- 0.17568 0.18165 0.19232 0.21148 0.22698 Alpha virt. eigenvalues -- 0.26553 0.28840 0.51827 0.55751 0.56403 Alpha virt. eigenvalues -- 0.57159 0.62007 0.64013 0.66714 0.69526 Alpha virt. eigenvalues -- 0.78018 0.80238 0.83257 0.83615 0.85566 Alpha virt. eigenvalues -- 0.87187 0.91433 0.92841 0.93419 0.96784 Alpha virt. eigenvalues -- 0.99138 1.00618 1.01565 1.11342 1.14408 Alpha virt. eigenvalues -- 1.27441 1.33741 1.39590 1.40236 1.47256 Alpha virt. eigenvalues -- 1.55669 1.59275 1.73007 1.75126 1.76386 Alpha virt. eigenvalues -- 1.79251 1.88759 1.92418 1.94021 1.95139 Alpha virt. eigenvalues -- 2.05721 2.08925 2.12792 2.17357 2.27507 Alpha virt. eigenvalues -- 2.29638 2.43084 2.43171 2.43726 2.47906 Alpha virt. eigenvalues -- 2.51729 2.61241 2.70628 2.88280 2.89200 Alpha virt. eigenvalues -- 3.74931 3.76845 4.17713 4.32122 4.49940 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14016 -19.14016 -10.23072 -10.23071 -10.17494 1 1 C 1S 0.00003 0.00002 0.70368 0.70071 -0.00216 2 2S 0.00031 -0.00004 0.03504 0.03468 -0.00041 3 2PX 0.00018 -0.00014 0.00025 0.00034 0.00007 4 2PY 0.00020 -0.00018 0.00023 0.00024 -0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00249 0.00029 -0.01227 -0.01217 0.00540 7 3PX 0.00006 0.00064 0.00141 0.00081 -0.00205 8 3PY -0.00088 0.00038 0.00001 -0.00095 0.00138 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00013 -0.00010 -0.00620 -0.00629 -0.00029 11 4YY 0.00014 -0.00005 -0.00619 -0.00630 -0.00026 12 4ZZ 0.00006 0.00002 -0.00620 -0.00628 -0.00008 13 4XY 0.00012 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2 2S 0.68998 3 2PX 0.63085 4 2PY 0.67396 5 2PZ 0.73658 6 3S 0.52152 7 3PX 0.19767 8 3PY 0.24242 9 3PZ 0.29842 10 4XX 0.00049 11 4YY -0.00045 12 4ZZ 0.00402 13 4XY 0.01745 14 4XZ 0.00768 15 4YZ 0.02027 16 2 C 1S 1.99208 17 2S 0.68285 18 2PX 0.69389 19 2PY 0.69971 20 2PZ 0.73143 21 3S 0.59781 22 3PX 0.19630 23 3PY 0.27906 24 3PZ 0.36969 25 4XX -0.00479 26 4YY -0.00376 27 4ZZ 0.00625 28 4XY 0.00911 29 4XZ 0.00329 30 4YZ 0.01397 31 3 C 1S 1.99197 32 2S 0.68998 33 2PX 0.63085 34 2PY 0.67396 35 2PZ 0.73658 36 3S 0.52152 37 3PX 0.19767 38 3PY 0.24242 39 3PZ 0.29842 40 4XX 0.00049 41 4YY -0.00045 42 4ZZ 0.00402 43 4XY 0.01745 44 4XZ 0.00768 45 4YZ 0.02027 46 4 H 1S 0.53833 47 2S 0.34608 48 5 H 1S 0.53834 49 2S 0.34606 50 6 H 1S 0.52688 51 2S 0.31254 52 7 H 1S 0.52688 53 2S 0.31255 54 8 H 1S 0.53834 55 2S 0.34606 56 9 H 1S 0.53833 57 2S 0.34608 58 10 O 1S 1.99246 59 2S 0.89997 60 2PX 0.80711 61 2PY 0.95179 62 2PZ 1.16033 63 3S 0.99086 64 3PX 0.42213 65 3PY 0.59178 66 3PZ 0.77366 67 4XX 0.02243 68 4YY -0.00075 69 4ZZ -0.01413 70 4XY 0.01423 71 4XZ 0.00124 72 4YZ 0.00305 73 11 H 1S 0.48174 74 2S 0.12759 75 12 O 1S 1.99246 76 2S 0.89997 77 2PX 0.80711 78 2PY 0.95179 79 2PZ 1.16033 80 3S 0.99086 81 3PX 0.42213 82 3PY 0.59178 83 3PZ 0.77366 84 4XX 0.02243 85 4YY -0.00075 86 4ZZ -0.01413 87 4XY 0.01423 88 4XZ 0.00124 89 4YZ 0.00305 90 13 H 1S 0.48174 91 2S 0.12759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823872 0.351463 -0.028818 0.360321 0.360292 -0.032467 2 C 0.351463 5.083015 0.351463 -0.041939 -0.041856 0.365683 3 C -0.028818 0.351463 4.823871 -0.001049 -0.001062 -0.032448 4 H 0.360321 -0.041939 -0.001049 0.669161 -0.062107 -0.008109 5 H 0.360292 -0.041856 -0.001062 -0.062107 0.669118 0.006537 6 H -0.032467 0.365683 -0.032448 -0.008109 0.006537 0.572873 7 H -0.032442 0.365667 -0.032460 0.006537 -0.008119 -0.036942 8 H -0.001060 -0.041878 0.360300 0.005532 -0.000852 -0.008118 9 H -0.001051 -0.041917 0.360314 -0.000856 0.005528 0.006537 10 O 0.002305 -0.047696 0.252386 -0.000053 -0.000053 0.003025 11 H -0.000284 0.006286 -0.021690 0.000008 0.000008 -0.000087 12 O 0.252386 -0.047696 0.002305 -0.039017 -0.038981 0.003025 13 H -0.021690 0.006286 -0.000284 -0.004020 -0.004053 -0.000087 7 8 9 10 11 12 1 C -0.032442 -0.001060 -0.001051 0.002305 -0.000284 0.252386 2 C 0.365667 -0.041878 -0.041917 -0.047696 0.006286 -0.047696 3 C -0.032460 0.360300 0.360314 0.252386 -0.021690 0.002305 4 H 0.006537 0.005532 -0.000856 -0.000053 0.000008 -0.039017 5 H -0.008119 -0.000852 0.005528 -0.000053 0.000008 -0.038981 6 H -0.036942 -0.008118 0.006537 0.003025 -0.000087 0.003025 7 H 0.572889 0.006537 -0.008111 0.003027 -0.000087 0.003027 8 H 0.006537 0.669120 -0.062107 -0.038993 -0.004040 -0.000053 9 H -0.008111 -0.062107 0.669160 -0.039005 -0.004032 -0.000053 10 O 0.003027 -0.038993 -0.039005 8.250586 0.230639 -0.000007 11 H -0.000087 -0.004040 -0.004032 0.230639 0.402611 0.000001 12 O 0.003027 -0.000053 -0.000053 -0.000007 0.000001 8.250586 13 H -0.000087 0.000008 0.000008 0.000001 0.000000 0.230639 13 1 C -0.021690 2 C 0.006286 3 C -0.000284 4 H -0.004020 5 H -0.004053 6 H -0.000087 7 H -0.000087 8 H 0.000008 9 H 0.000008 10 O 0.000001 11 H 0.000000 12 O 0.230639 13 H 0.402611 Mulliken atomic charges: 1 1 C -0.032829 2 C -0.266880 3 C -0.032828 4 H 0.115591 5 H 0.115599 6 H 0.160579 7 H 0.160564 8 H 0.115605 9 H 0.115585 10 O -0.616161 11 H 0.390669 12 O -0.616161 13 H 0.390669 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198362 2 C 0.054262 3 C 0.198362 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.225493 11 H 0.000000 12 O -0.225493 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.569287 2 C 0.030966 3 C 0.569288 4 H -0.104384 5 H -0.104342 6 H -0.019803 7 H -0.019826 8 H -0.104352 9 H -0.104375 10 O -0.585765 11 H 0.229536 12 O -0.585765 13 H 0.229536 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360561 2 C -0.008662 3 C 0.360561 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.356229 11 H 0.000000 12 O -0.356229 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.5661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.0092 Z= 0.0025 Tot= 3.0092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2380 YY= -32.6472 ZZ= -31.6551 XY= 0.0000 XZ= 0.0075 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2754 YY= -3.1338 ZZ= -2.1417 XY= 0.0000 XZ= 0.0075 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.4112 ZZZ= 0.0000 XYY= 0.0000 XXY= -19.6203 XXZ= 0.0228 XZZ= 0.0000 YZZ= 0.5634 YYZ= -0.0004 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.9065 YYYY= -94.1053 ZZZZ= -49.8563 XXXY= 0.0002 XXXZ= 0.1555 YYYX= 0.0001 YYYZ= 0.0079 ZZZX= 0.2022 ZZZY= 0.0061 XXYY= -120.5853 XXZZ= -110.2889 YYZZ= -22.6254 XXYZ= 0.0019 YYXZ= 0.0684 ZZXY= 0.0000 N-N= 1.847070046794D+02 E-N=-1.000108131881D+03 KE= 2.671707241503D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14016 29.02877 2 (A)--O -19.14016 29.02910 3 (A)--O -10.23072 15.88785 4 (A)--O -10.23071 15.88675 5 (A)--O -10.17494 15.88341 6 (A)--O -1.01314 2.48355 7 (A)--O -1.01106 2.51548 8 (A)--O -0.77194 1.51597 9 (A)--O -0.66184 1.71837 10 (A)--O -0.58541 1.32615 11 (A)--O -0.50876 1.82574 12 (A)--O -0.50443 1.54504 13 (A)--O -0.48233 0.95276 14 (A)--O -0.42859 1.20186 15 (A)--O -0.39404 1.66245 16 (A)--O -0.38364 1.88963 17 (A)--O -0.34588 1.23846 18 (A)--O -0.32829 1.74487 19 (A)--O -0.32411 1.99134 20 (A)--O -0.26843 2.07715 21 (A)--O -0.26063 2.18065 22 (A)--V 0.07400 1.20784 23 (A)--V 0.07672 1.20114 24 (A)--V 0.10011 1.19434 25 (A)--V 0.13663 0.91660 26 (A)--V 0.16195 1.02600 27 (A)--V 0.17568 1.20571 28 (A)--V 0.18165 1.59687 29 (A)--V 0.19232 1.06983 30 (A)--V 0.21148 1.06335 31 (A)--V 0.22698 1.85944 32 (A)--V 0.26553 2.10441 33 (A)--V 0.28840 2.07382 34 (A)--V 0.51827 1.90446 35 (A)--V 0.55751 2.41140 36 (A)--V 0.56403 1.81195 37 (A)--V 0.57159 1.67515 38 (A)--V 0.62007 2.21206 39 (A)--V 0.64013 1.99862 40 (A)--V 0.66714 2.65042 41 (A)--V 0.69526 2.58878 42 (A)--V 0.78018 2.72164 43 (A)--V 0.80238 2.78054 44 (A)--V 0.83257 2.99561 45 (A)--V 0.83615 2.67467 46 (A)--V 0.85566 2.52851 47 (A)--V 0.87187 2.57169 48 (A)--V 0.91433 2.63646 49 (A)--V 0.92841 2.81321 50 (A)--V 0.93419 2.79920 51 (A)--V 0.96784 2.51737 52 (A)--V 0.99138 2.99022 53 (A)--V 1.00618 3.28705 54 (A)--V 1.01565 2.90932 55 (A)--V 1.11342 2.59367 56 (A)--V 1.14408 2.93409 57 (A)--V 1.27441 2.75734 58 (A)--V 1.33741 2.81072 59 (A)--V 1.39590 2.49552 60 (A)--V 1.40236 2.59532 61 (A)--V 1.47256 2.67420 62 (A)--V 1.55669 2.75478 63 (A)--V 1.59275 2.71227 64 (A)--V 1.73007 2.82028 65 (A)--V 1.75126 2.80244 66 (A)--V 1.76386 2.97085 67 (A)--V 1.79251 2.92959 68 (A)--V 1.88759 3.02189 69 (A)--V 1.92418 3.40967 70 (A)--V 1.94021 3.18270 71 (A)--V 1.95139 3.33753 72 (A)--V 2.05721 3.63674 73 (A)--V 2.08925 3.79612 74 (A)--V 2.12792 3.44394 75 (A)--V 2.17357 3.61158 76 (A)--V 2.27507 3.50722 77 (A)--V 2.29638 3.62484 78 (A)--V 2.43084 3.74011 79 (A)--V 2.43171 3.75128 80 (A)--V 2.43726 3.72681 81 (A)--V 2.47906 3.79039 82 (A)--V 2.51729 3.95185 83 (A)--V 2.61241 4.21325 84 (A)--V 2.70628 4.31796 85 (A)--V 2.88280 4.55440 86 (A)--V 2.89200 4.58934 87 (A)--V 3.74931 10.38262 88 (A)--V 3.76845 10.30498 89 (A)--V 4.17713 10.22332 90 (A)--V 4.32122 10.27633 91 (A)--V 4.49940 10.40776 Total kinetic energy from orbitals= 2.671707241503D+02 Exact polarizability: 48.867 0.000 37.750 -0.005 -0.002 34.163 Approx polarizability: 56.166 0.000 52.908 -0.001 -0.004 47.193 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024886 0.000025626 -0.000002923 2 6 -0.000021773 0.000031611 -0.000001811 3 6 -0.000014549 0.000032958 0.000000751 4 1 0.000000965 -0.000038508 0.000009855 5 1 0.000003458 -0.000036509 -0.000007255 6 1 0.000016411 -0.000019670 0.000010805 7 1 0.000012377 -0.000022579 -0.000010608 8 1 0.000033222 -0.000015806 0.000008359 9 1 0.000034814 -0.000016140 -0.000008784 10 8 -0.000009860 0.000035726 -0.000002060 11 1 0.000009536 0.000007086 0.000001085 12 8 -0.000029823 0.000022438 0.000008630 13 1 -0.000009894 -0.000006232 -0.000006044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038508 RMS 0.000019428 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000025( 1) 0.000026( 14) -0.000003( 27) 2 C -0.000022( 2) 0.000032( 15) -0.000002( 28) 3 C -0.000015( 3) 0.000033( 16) 0.000001( 29) 4 H 0.000001( 4) -0.000039( 17) 0.000010( 30) 5 H 0.000003( 5) -0.000037( 18) -0.000007( 31) 6 H 0.000016( 6) -0.000020( 19) 0.000011( 32) 7 H 0.000012( 7) -0.000023( 20) -0.000011( 33) 8 H 0.000033( 8) -0.000016( 21) 0.000008( 34) 9 H 0.000035( 9) -0.000016( 22) -0.000009( 35) 10 O -0.000010( 10) 0.000036( 23) -0.000002( 36) 11 H 0.000010( 11) 0.000007( 24) 0.000001( 37) 12 O -0.000030( 12) 0.000022( 25) 0.000009( 38) 13 H -0.000010( 13) -0.000006( 26) -0.000006( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000038508 RMS 0.000019428 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 184.7070046793 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.549380016 A.U. after 8 cycles Convg = 0.8147D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14632 -19.13402 -10.23409 -10.22734 -10.17495 Alpha occ. eigenvalues -- -1.01818 -1.00604 -0.77201 -0.66188 -0.58539 Alpha occ. eigenvalues -- -0.51165 -0.50158 -0.48253 -0.42848 -0.39487 Alpha occ. eigenvalues -- -0.38289 -0.34583 -0.33069 -0.32155 -0.27134 Alpha occ. eigenvalues -- -0.25771 Alpha virt. eigenvalues -- 0.06713 0.08335 0.10001 0.13645 0.16162 Alpha virt. eigenvalues -- 0.17496 0.18270 0.19228 0.21168 0.22718 Alpha virt. eigenvalues -- 0.26545 0.28854 0.51814 0.55740 0.56409 Alpha virt. eigenvalues -- 0.57149 0.62011 0.64016 0.66716 0.69533 Alpha virt. eigenvalues -- 0.78017 0.80114 0.83333 0.83586 0.85610 Alpha virt. eigenvalues -- 0.87214 0.91373 0.92833 0.93479 0.96728 Alpha virt. eigenvalues -- 0.99041 1.00610 1.01723 1.11361 1.14394 Alpha virt. eigenvalues -- 1.27452 1.33725 1.39590 1.40250 1.47243 Alpha virt. eigenvalues -- 1.55679 1.59273 1.72863 1.75259 1.76389 Alpha virt. eigenvalues -- 1.79259 1.88760 1.92413 1.94021 1.95137 Alpha virt. eigenvalues -- 2.05689 2.08963 2.12787 2.17356 2.27510 Alpha virt. eigenvalues -- 2.29631 2.43020 2.43076 2.43833 2.47962 Alpha virt. eigenvalues -- 2.51729 2.61246 2.70626 2.88125 2.89359 Alpha virt. eigenvalues -- 3.74743 3.77031 4.17708 4.32123 4.49942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831196 0.350602 -0.028814 0.360284 0.360252 -0.032945 2 C 0.350602 5.083373 0.352016 -0.041566 -0.041486 0.365662 3 C -0.028814 0.352016 4.817040 -0.000899 -0.000911 -0.031964 4 H 0.360284 -0.041566 -0.000899 0.669377 -0.062078 -0.008058 5 H 0.360252 -0.041486 -0.000911 -0.062078 0.669354 0.006529 6 H -0.032945 0.365662 -0.031964 -0.008058 0.006529 0.572888 7 H -0.032920 0.365644 -0.031977 0.006529 -0.008068 -0.036952 8 H -0.001207 -0.042248 0.360309 0.005536 -0.000853 -0.008176 9 H -0.001197 -0.042290 0.360321 -0.000856 0.005532 0.006548 10 O 0.002352 -0.048156 0.254354 -0.000054 -0.000054 0.003154 11 H -0.000282 0.006225 -0.021132 0.000007 0.000007 -0.000087 12 O 0.250340 -0.047238 0.002258 -0.039142 -0.039107 0.002899 13 H -0.022262 0.006346 -0.000286 -0.004077 -0.004110 -0.000086 7 8 9 10 11 12 1 C -0.032920 -0.001207 -0.001197 0.002352 -0.000282 0.250340 2 C 0.365644 -0.042248 -0.042290 -0.048156 0.006225 -0.047238 3 C -0.031977 0.360309 0.360321 0.254354 -0.021132 0.002258 4 H 0.006529 0.005536 -0.000856 -0.000054 0.000007 -0.039142 5 H -0.008068 -0.000853 0.005532 -0.000054 0.000007 -0.039107 6 H -0.036952 -0.008176 0.006548 0.003154 -0.000087 0.002899 7 H 0.572915 0.006549 -0.008169 0.003156 -0.000087 0.002901 8 H 0.006549 0.668908 -0.062150 -0.038868 -0.003982 -0.000053 9 H -0.008169 -0.062150 0.668965 -0.038880 -0.003974 -0.000053 10 O 0.003156 -0.038868 -0.038880 8.245655 0.232389 -0.000007 11 H -0.000087 -0.003982 -0.003974 0.232389 0.394816 0.000001 12 O 0.002901 -0.000053 -0.000053 -0.000007 0.000001 8.255625 13 H -0.000086 0.000008 0.000008 0.000001 0.000000 0.228766 13 1 C -0.022262 2 C 0.006346 3 C -0.000286 4 H -0.004077 5 H -0.004110 6 H -0.000086 7 H -0.000086 8 H 0.000008 9 H 0.000008 10 O 0.000001 11 H 0.000000 12 O 0.228766 13 H 0.410611 Mulliken atomic charges: 1 1 C -0.035399 2 C -0.266885 3 C -0.030314 4 H 0.114996 5 H 0.114992 6 H 0.160588 7 H 0.160566 8 H 0.116225 9 H 0.116194 10 O -0.615041 11 H 0.396100 12 O -0.617190 13 H 0.385168 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.194589 2 C 0.054269 3 C 0.202105 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.218940 11 H 0.000000 12 O -0.232022 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.569189 2 C 0.030796 3 C 0.569386 4 H -0.104489 5 H -0.104459 6 H -0.019750 7 H -0.019779 8 H -0.104199 9 H -0.104230 10 O -0.586401 11 H 0.238745 12 O -0.584951 13 H 0.220143 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360240 2 C -0.008733 3 C 0.360957 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.347656 11 H 0.000000 12 O -0.364808 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.5678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2347 Y= -3.0089 Z= 0.0025 Tot= 3.0181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2399 YY= -32.6474 ZZ= -31.6553 XY= 0.0232 XZ= 0.0074 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2743 YY= -3.1332 ZZ= -2.1411 XY= 0.0232 XZ= 0.0074 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4122 YYY= 2.4116 ZZZ= -0.0001 XYY= -0.1760 XXY= -19.6185 XXZ= 0.0238 XZZ= -0.1046 YZZ= 0.5635 YYZ= -0.0005 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.9486 YYYY= -94.1061 ZZZZ= -49.8568 XXXY= 0.1556 XXXZ= 0.1549 YYYX= 0.0575 YYYZ= 0.0080 ZZZX= 0.2022 ZZZY= 0.0062 XXYY= -120.5866 XXZZ= -110.2904 YYZZ= -22.6257 XXYZ= 0.0022 YYXZ= 0.0683 ZZXY= 0.0262 N-N= 1.847070046793D+02 E-N=-1.000107970573D+03 KE= 2.671707565882D+02 Exact polarizability: 48.879 -0.097 37.750 -0.005 -0.002 34.161 Approx polarizability: 56.183 -0.192 52.911 -0.001 -0.004 47.194 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427027 -0.000379672 -0.000002128 2 6 0.000149900 -0.000032828 -0.000002107 3 6 -0.001442786 0.000294908 0.000001290 4 1 0.000129650 0.000086183 0.000005252 5 1 0.000126507 0.000085553 -0.000002351 6 1 -0.000058765 0.000025035 0.000008585 7 1 -0.000053722 0.000025247 -0.000008281 8 1 0.000091531 -0.000021472 0.000009344 9 1 0.000090405 -0.000020642 -0.000009541 10 8 0.001495260 -0.000643724 -0.000002596 11 1 -0.000335532 0.000215667 0.000000945 12 8 0.001508085 0.000597916 0.000007424 13 1 -0.000273505 -0.000232172 -0.000005836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508085 RMS 0.000506764 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 184.7070046794 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.549380020 A.U. after 8 cycles Convg = 0.8148D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14632 -19.13402 -10.23409 -10.22734 -10.17495 Alpha occ. eigenvalues -- -1.01818 -1.00604 -0.77201 -0.66188 -0.58539 Alpha occ. eigenvalues -- -0.51165 -0.50158 -0.48253 -0.42848 -0.39487 Alpha occ. eigenvalues -- -0.38289 -0.34583 -0.33069 -0.32155 -0.27134 Alpha occ. eigenvalues -- -0.25771 Alpha virt. eigenvalues -- 0.06713 0.08335 0.10001 0.13645 0.16162 Alpha virt. eigenvalues -- 0.17496 0.18270 0.19228 0.21168 0.22718 Alpha virt. eigenvalues -- 0.26545 0.28854 0.51814 0.55740 0.56409 Alpha virt. eigenvalues -- 0.57149 0.62011 0.64016 0.66716 0.69533 Alpha virt. eigenvalues -- 0.78017 0.80114 0.83333 0.83586 0.85610 Alpha virt. eigenvalues -- 0.87214 0.91373 0.92833 0.93479 0.96728 Alpha virt. eigenvalues -- 0.99041 1.00610 1.01723 1.11361 1.14394 Alpha virt. eigenvalues -- 1.27452 1.33725 1.39590 1.40250 1.47243 Alpha virt. eigenvalues -- 1.55679 1.59273 1.72863 1.75259 1.76389 Alpha virt. eigenvalues -- 1.79259 1.88760 1.92413 1.94021 1.95137 Alpha virt. eigenvalues -- 2.05689 2.08963 2.12787 2.17356 2.27510 Alpha virt. eigenvalues -- 2.29631 2.43021 2.43075 2.43833 2.47962 Alpha virt. eigenvalues -- 2.51729 2.61246 2.70626 2.88125 2.89359 Alpha virt. eigenvalues -- 3.74743 3.77031 4.17708 4.32123 4.49942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817040 0.352016 -0.028814 0.360328 0.360302 -0.031983 2 C 0.352016 5.083373 0.350602 -0.042313 -0.042225 0.365660 3 C -0.028814 0.350602 4.831196 -0.001195 -0.001209 -0.032927 4 H 0.360328 -0.042313 -0.001195 0.668968 -0.062149 -0.008168 5 H 0.360302 -0.042225 -0.001209 -0.062149 0.668904 0.006549 6 H -0.031983 0.365660 -0.032927 -0.008168 0.006549 0.572899 7 H -0.031958 0.365646 -0.032938 0.006548 -0.008177 -0.036952 8 H -0.000909 -0.041508 0.360260 0.005536 -0.000853 -0.008066 9 H -0.000901 -0.041544 0.360276 -0.000856 0.005532 0.006528 10 O 0.002258 -0.047238 0.250340 -0.000053 -0.000053 0.002899 11 H -0.000286 0.006346 -0.022262 0.000008 0.000008 -0.000086 12 O 0.254354 -0.048156 0.002352 -0.038893 -0.038855 0.003154 13 H -0.021132 0.006225 -0.000282 -0.003961 -0.003994 -0.000087 7 8 9 10 11 12 1 C -0.031958 -0.000909 -0.000901 0.002258 -0.000286 0.254354 2 C 0.365646 -0.041508 -0.041544 -0.047238 0.006346 -0.048156 3 C -0.032938 0.360260 0.360276 0.250340 -0.022262 0.002352 4 H 0.006548 0.005536 -0.000856 -0.000053 0.000008 -0.038893 5 H -0.008177 -0.000853 0.005532 -0.000053 0.000008 -0.038855 6 H -0.036952 -0.008066 0.006528 0.002899 -0.000086 0.003154 7 H 0.572904 0.006529 -0.008059 0.002901 -0.000086 0.003156 8 H 0.006529 0.669354 -0.062078 -0.039119 -0.004097 -0.000054 9 H -0.008059 -0.062078 0.669377 -0.039130 -0.004089 -0.000054 10 O 0.002901 -0.039119 -0.039130 8.255625 0.228766 -0.000007 11 H -0.000086 -0.004097 -0.004089 0.228766 0.410611 0.000001 12 O 0.003156 -0.000054 -0.000054 -0.000007 0.000001 8.245655 13 H -0.000087 0.000007 0.000007 0.000001 0.000000 0.232389 13 1 C -0.021132 2 C 0.006225 3 C -0.000282 4 H -0.003961 5 H -0.003994 6 H -0.000087 7 H -0.000087 8 H 0.000007 9 H 0.000007 10 O 0.000001 11 H 0.000000 12 O 0.232389 13 H 0.394816 Mulliken atomic charges: 1 1 C -0.030314 2 C -0.266885 3 C -0.035398 4 H 0.116199 5 H 0.116220 6 H 0.160581 7 H 0.160573 8 H 0.114998 9 H 0.114989 10 O -0.617190 11 H 0.385168 12 O -0.615041 13 H 0.396100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.202105 2 C 0.054269 3 C 0.194589 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.232022 11 H 0.000000 12 O -0.218940 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.569386 2 C 0.030796 3 C 0.569189 4 H -0.104241 5 H -0.104188 6 H -0.019755 7 H -0.019774 8 H -0.104468 9 H -0.104481 10 O -0.584951 11 H 0.220143 12 O -0.586401 13 H 0.238745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360957 2 C -0.008733 3 C 0.360240 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.364808 11 H 0.000000 12 O -0.347656 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.5678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2347 Y= -3.0089 Z= 0.0025 Tot= 3.0181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2399 YY= -32.6474 ZZ= -31.6553 XY= -0.0231 XZ= 0.0075 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2743 YY= -3.1332 ZZ= -2.1411 XY= -0.0231 XZ= 0.0075 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4123 YYY= 2.4116 ZZZ= 0.0000 XYY= 0.1760 XXY= -19.6185 XXZ= 0.0218 XZZ= 0.1045 YZZ= 0.5635 YYZ= -0.0004 XYZ= 0.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.9486 YYYY= -94.1061 ZZZZ= -49.8568 XXXY= -0.1553 XXXZ= 0.1561 YYYX= -0.0573 YYYZ= 0.0078 ZZZX= 0.2023 ZZZY= 0.0060 XXYY= -120.5866 XXZZ= -110.2904 YYZZ= -22.6257 XXYZ= 0.0017 YYXZ= 0.0684 ZZXY= -0.0262 N-N= 1.847070046794D+02 E-N=-1.000107970611D+03 KE= 2.671707565829D+02 Exact polarizability: 48.879 0.097 37.750 -0.005 -0.002 34.161 Approx polarizability: 56.183 0.192 52.911 -0.001 -0.004 47.194 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001442534 0.000295174 -0.000003702 2 6 -0.000149352 -0.000032827 -0.000001513 3 6 0.001426777 -0.000379937 0.000000206 4 1 -0.000089331 -0.000021152 0.000010577 5 1 -0.000092526 -0.000021026 -0.000008275 6 1 0.000053678 0.000025103 0.000008477 7 1 0.000058593 0.000025178 -0.000008389 8 1 -0.000127486 0.000085145 0.000003490 9 1 -0.000128594 0.000086656 -0.000004146 10 8 -0.001507896 0.000598126 -0.000001524 11 1 0.000273322 -0.000232287 0.000001233 12 8 -0.001495068 -0.000643934 0.000009791 13 1 0.000335348 0.000215782 -0.000006224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507896 RMS 0.000506714 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 184.7070046794 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.551597356 A.U. after 8 cycles Convg = 0.8778D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13996 -19.13996 -10.22920 -10.22919 -10.17544 Alpha occ. eigenvalues -- -1.01282 -1.01075 -0.77150 -0.66075 -0.58479 Alpha occ. eigenvalues -- -0.50833 -0.50346 -0.48152 -0.42716 -0.39424 Alpha occ. eigenvalues -- -0.38345 -0.34616 -0.32809 -0.32384 -0.26802 Alpha occ. eigenvalues -- -0.26018 Alpha virt. eigenvalues -- 0.07532 0.07811 0.10222 0.13802 0.16064 Alpha virt. eigenvalues -- 0.17839 0.18277 0.19541 0.21099 0.22801 Alpha virt. eigenvalues -- 0.26644 0.28900 0.51906 0.55902 0.56497 Alpha virt. eigenvalues -- 0.57192 0.62140 0.64087 0.66764 0.69526 Alpha virt. eigenvalues -- 0.78104 0.80246 0.83244 0.83744 0.85625 Alpha virt. eigenvalues -- 0.87458 0.91595 0.92733 0.93652 0.96643 Alpha virt. eigenvalues -- 0.99106 1.00583 1.01532 1.11322 1.14421 Alpha virt. eigenvalues -- 1.27482 1.33765 1.39639 1.40182 1.47283 Alpha virt. eigenvalues -- 1.55739 1.59340 1.73003 1.75105 1.76405 Alpha virt. eigenvalues -- 1.79313 1.88779 1.92469 1.94056 1.95193 Alpha virt. eigenvalues -- 2.05837 2.09003 2.12848 2.17405 2.27562 Alpha virt. eigenvalues -- 2.29685 2.43089 2.43268 2.43753 2.47917 Alpha virt. eigenvalues -- 2.51800 2.61270 2.70661 2.88327 2.89238 Alpha virt. eigenvalues -- 3.74911 3.76829 4.17770 4.32272 4.49971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.822055 0.352215 -0.029046 0.362631 0.362597 -0.032526 2 C 0.352215 5.083634 0.352215 -0.041894 -0.041813 0.363951 3 C -0.029046 0.352215 4.822054 -0.000958 -0.000971 -0.032508 4 H 0.362631 -0.041894 -0.000958 0.659341 -0.060416 -0.008104 5 H 0.362597 -0.041813 -0.000971 -0.060416 0.659317 0.006539 6 H -0.032526 0.363951 -0.032508 -0.008104 0.006539 0.581856 7 H -0.032501 0.363934 -0.032520 0.006539 -0.008114 -0.038224 8 H -0.000969 -0.041834 0.362607 0.005366 -0.000831 -0.008112 9 H -0.000960 -0.041873 0.362622 -0.000834 0.005362 0.006539 10 O 0.002280 -0.047517 0.250865 -0.000052 -0.000052 0.003077 11 H -0.000280 0.006270 -0.021943 0.000008 0.000008 -0.000089 12 O 0.250865 -0.047517 0.002280 -0.038831 -0.038796 0.003077 13 H -0.021943 0.006270 -0.000280 -0.003926 -0.003959 -0.000089 7 8 9 10 11 12 1 C -0.032501 -0.000969 -0.000960 0.002280 -0.000280 0.250865 2 C 0.363934 -0.041834 -0.041873 -0.047517 0.006270 -0.047517 3 C -0.032520 0.362607 0.362622 0.250865 -0.021943 0.002280 4 H 0.006539 0.005366 -0.000834 -0.000052 0.000008 -0.038831 5 H -0.008114 -0.000831 0.005362 -0.000052 0.000008 -0.038796 6 H -0.038224 -0.008112 0.006539 0.003077 -0.000089 0.003077 7 H 0.581878 0.006539 -0.008105 0.003080 -0.000088 0.003079 8 H 0.006539 0.659311 -0.060416 -0.038808 -0.003947 -0.000052 9 H -0.008105 -0.060416 0.659347 -0.038819 -0.003939 -0.000052 10 O 0.003080 -0.038808 -0.038819 8.256145 0.231467 -0.000007 11 H -0.000088 -0.003947 -0.003939 0.231467 0.400297 0.000001 12 O 0.003079 -0.000052 -0.000052 -0.000007 0.000001 8.256145 13 H -0.000089 0.000008 0.000008 0.000001 0.000000 0.231467 13 1 C -0.021943 2 C 0.006270 3 C -0.000280 4 H -0.003926 5 H -0.003959 6 H -0.000089 7 H -0.000089 8 H 0.000008 9 H 0.000008 10 O 0.000001 11 H 0.000000 12 O 0.231467 13 H 0.400297 Mulliken atomic charges: 1 1 C -0.034416 2 C -0.266040 3 C -0.034416 4 H 0.121131 5 H 0.121128 6 H 0.154611 7 H 0.154592 8 H 0.121138 9 H 0.121121 10 O -0.621660 11 H 0.392236 12 O -0.621660 13 H 0.392236 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.207843 2 C 0.043163 3 C 0.207843 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.229424 11 H 0.000000 12 O -0.229424 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.564918 2 C 0.035864 3 C 0.564918 4 H -0.098941 5 H -0.098909 6 H -0.025171 7 H -0.025198 8 H -0.098915 9 H -0.098935 10 O -0.591432 11 H 0.231617 12 O -0.591432 13 H 0.231617 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.367068 2 C -0.014505 3 C 0.367068 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.359816 11 H 0.000000 12 O -0.359816 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.5046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.1903 Z= 0.0025 Tot= 3.1903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2449 YY= -32.5895 ZZ= -31.6232 XY= 0.0000 XZ= 0.0076 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2409 YY= -3.1036 ZZ= -2.1373 XY= 0.0000 XZ= 0.0076 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9486 ZZZ= 0.0001 XYY= 0.0000 XXY= -20.1126 XXZ= 0.0229 XZZ= 0.0000 YZZ= 0.3574 YYZ= -0.0005 XYZ= 0.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7906 YYYY= -93.8156 ZZZZ= -49.7398 XXXY= 0.0002 XXXZ= 0.1563 YYYX= 0.0001 YYYZ= 0.0080 ZZZX= 0.2022 ZZZY= 0.0061 XXYY= -120.4598 XXZZ= -110.1737 YYZZ= -22.5093 XXYZ= 0.0020 YYXZ= 0.0683 ZZXY= 0.0000 N-N= 1.847070046794D+02 E-N=-1.000132649542D+03 KE= 2.671706058287D+02 Exact polarizability: 48.771 0.000 37.677 -0.005 -0.002 34.100 Approx polarizability: 56.042 0.000 52.741 -0.001 -0.004 47.108 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447866 -0.000934831 -0.000002783 2 6 0.000000273 -0.000150566 -0.000001825 3 6 0.000447615 -0.000935096 0.000000535 4 1 0.000047996 0.000227384 0.000264572 5 1 0.000044274 0.000226302 -0.000261840 6 1 -0.000002588 0.000090667 -0.000169405 7 1 0.000002481 0.000091019 0.000169660 8 1 -0.000045323 0.000226205 0.000262999 9 1 -0.000046868 0.000227546 -0.000263447 10 8 -0.000601572 0.000804909 -0.000001772 11 1 0.000120399 -0.000339177 0.000001126 12 8 0.000601761 0.000804700 0.000008704 13 1 -0.000120583 -0.000339063 -0.000006523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935096 RMS 0.000358631 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 184.7070046794 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.547122973 A.U. after 8 cycles Convg = 0.8689D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14036 -19.14036 -10.23225 -10.23224 -10.17446 Alpha occ. eigenvalues -- -1.01347 -1.01139 -0.77240 -0.66295 -0.58605 Alpha occ. eigenvalues -- -0.50919 -0.50541 -0.48317 -0.43004 -0.39385 Alpha occ. eigenvalues -- -0.38386 -0.34561 -0.32848 -0.32437 -0.26885 Alpha occ. eigenvalues -- -0.26108 Alpha virt. eigenvalues -- 0.07264 0.07531 0.09788 0.13505 0.16337 Alpha virt. eigenvalues -- 0.17295 0.18055 0.18923 0.21214 0.22596 Alpha virt. eigenvalues -- 0.26462 0.28779 0.51746 0.55600 0.56306 Alpha virt. eigenvalues -- 0.57125 0.61872 0.63938 0.66669 0.69527 Alpha virt. eigenvalues -- 0.77925 0.80227 0.83268 0.83489 0.85504 Alpha virt. eigenvalues -- 0.86915 0.91270 0.92951 0.93182 0.96926 Alpha virt. eigenvalues -- 0.99174 1.00652 1.01600 1.11363 1.14394 Alpha virt. eigenvalues -- 1.27393 1.33722 1.39539 1.40289 1.47228 Alpha virt. eigenvalues -- 1.55598 1.59210 1.73010 1.75147 1.76367 Alpha virt. eigenvalues -- 1.79189 1.88738 1.92367 1.93985 1.95083 Alpha virt. eigenvalues -- 2.05605 2.08846 2.12734 2.17309 2.27452 Alpha virt. eigenvalues -- 2.29590 2.43054 2.43097 2.43698 2.47894 Alpha virt. eigenvalues -- 2.51657 2.61212 2.70594 2.88231 2.89161 Alpha virt. eigenvalues -- 3.74951 3.76859 4.17655 4.31971 4.49908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826033 0.350589 -0.028573 0.357906 0.357882 -0.032403 2 C 0.350589 5.082772 0.350589 -0.041978 -0.041893 0.367313 3 C -0.028573 0.350589 4.826033 -0.001144 -0.001156 -0.032384 4 H 0.357906 -0.041978 -0.001144 0.679129 -0.063826 -0.008115 5 H 0.357882 -0.041893 -0.001156 -0.063826 0.679066 0.006534 6 H -0.032403 0.367313 -0.032384 -0.008115 0.006534 0.564037 7 H -0.032377 0.367298 -0.032396 0.006534 -0.008125 -0.035686 8 H -0.001155 -0.041916 0.357888 0.005703 -0.000874 -0.008124 9 H -0.001146 -0.041956 0.357901 -0.000877 0.005700 0.006534 10 O 0.002330 -0.047875 0.253853 -0.000055 -0.000055 0.002973 11 H -0.000288 0.006302 -0.021426 0.000008 0.000008 -0.000085 12 O 0.253853 -0.047875 0.002330 -0.039199 -0.039161 0.002973 13 H -0.021426 0.006302 -0.000288 -0.004115 -0.004148 -0.000085 7 8 9 10 11 12 1 C -0.032377 -0.001155 -0.001146 0.002330 -0.000288 0.253853 2 C 0.367298 -0.041916 -0.041956 -0.047875 0.006302 -0.047875 3 C -0.032396 0.357888 0.357901 0.253853 -0.021426 0.002330 4 H 0.006534 0.005703 -0.000877 -0.000055 0.000008 -0.039199 5 H -0.008125 -0.000874 0.005700 -0.000055 0.000008 -0.039161 6 H -0.035686 -0.008124 0.006534 0.002973 -0.000085 0.002973 7 H 0.564048 0.006534 -0.008117 0.002975 -0.000085 0.002975 8 H 0.006534 0.679075 -0.063826 -0.039174 -0.004136 -0.000055 9 H -0.008117 -0.063826 0.679120 -0.039186 -0.004127 -0.000055 10 O 0.002975 -0.039174 -0.039186 8.245059 0.229796 -0.000007 11 H -0.000085 -0.004136 -0.004127 0.229796 0.404929 0.000001 12 O 0.002975 -0.000055 -0.000055 -0.000007 0.000001 8.245059 13 H -0.000085 0.000008 0.000008 0.000001 0.000000 0.229796 13 1 C -0.021426 2 C 0.006302 3 C -0.000288 4 H -0.004115 5 H -0.004148 6 H -0.000085 7 H -0.000085 8 H 0.000008 9 H 0.000008 10 O 0.000001 11 H 0.000000 12 O 0.229796 13 H 0.404929 Mulliken atomic charges: 1 1 C -0.031227 2 C -0.267673 3 C -0.031226 4 H 0.110029 5 H 0.110049 6 H 0.166519 7 H 0.166507 8 H 0.110050 9 H 0.110028 10 O -0.610634 11 H 0.389105 12 O -0.610634 13 H 0.389105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188852 2 C 0.065354 3 C 0.188852 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.221528 11 H 0.000000 12 O -0.221528 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.573631 2 C 0.026027 3 C 0.573631 4 H -0.109827 5 H -0.109775 6 H -0.014403 7 H -0.014424 8 H -0.109789 9 H -0.109813 10 O -0.580106 11 H 0.227478 12 O -0.580106 13 H 0.227477 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.354028 2 C -0.002800 3 C 0.354028 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.352628 11 H 0.000000 12 O -0.352628 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.6289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.8277 Z= 0.0025 Tot= 2.8277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2302 YY= -32.7064 ZZ= -31.6881 XY= 0.0000 XZ= 0.0074 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3113 YY= -3.1648 ZZ= -2.1465 XY= 0.0000 XZ= 0.0074 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.8754 ZZZ= -0.0001 XYY= 0.0000 XXY= -19.1264 XXZ= 0.0227 XZZ= 0.0000 YZZ= 0.7701 YYZ= -0.0004 XYZ= 0.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.0157 YYYY= -94.4024 ZZZZ= -49.9773 XXXY= 0.0002 XXXZ= 0.1547 YYYX= 0.0001 YYYZ= 0.0078 ZZZX= 0.2022 ZZZY= 0.0061 XXYY= -120.7130 XXZZ= -110.4055 YYZZ= -22.7448 XXYZ= 0.0019 YYXZ= 0.0684 ZZXY= 0.0000 N-N= 1.847070046794D+02 E-N=-1.000083276973D+03 KE= 2.671708063967D+02 Exact polarizability: 48.965 0.000 37.824 -0.005 -0.002 34.224 Approx polarizability: 56.295 0.000 53.081 -0.001 -0.004 47.282 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461724 0.000874874 -0.000003049 2 6 0.000000275 0.000060603 -0.000001805 3 6 -0.000461976 0.000874609 0.000000966 4 1 -0.000006661 -0.000177049 -0.000250665 5 1 -0.000009298 -0.000176434 0.000253122 6 1 -0.000002495 -0.000023956 0.000183913 7 1 0.000002386 -0.000024009 -0.000183769 8 1 0.000008372 -0.000177205 -0.000252077 9 1 0.000007665 -0.000176213 0.000251679 10 8 0.000578809 -0.000861166 -0.000002350 11 1 -0.000145663 0.000333603 0.000001045 12 8 -0.000578617 -0.000861377 0.000008554 13 1 0.000145479 0.000333720 -0.000005563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874874 RMS 0.000351806 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 184.7070046794 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.549351892 A.U. after 8 cycles Convg = 0.2892D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14017 -19.14016 -10.23073 -10.23072 -10.17495 Alpha occ. eigenvalues -- -1.01314 -1.01107 -0.77195 -0.66185 -0.58542 Alpha occ. eigenvalues -- -0.50877 -0.50444 -0.48233 -0.42859 -0.39404 Alpha occ. eigenvalues -- -0.38365 -0.34589 -0.32829 -0.32411 -0.26844 Alpha occ. eigenvalues -- -0.26063 Alpha virt. eigenvalues -- 0.07398 0.07671 0.09996 0.13678 0.16182 Alpha virt. eigenvalues -- 0.17543 0.18164 0.19255 0.21161 0.22700 Alpha virt. eigenvalues -- 0.26553 0.28839 0.51826 0.55751 0.56402 Alpha virt. eigenvalues -- 0.57159 0.62002 0.64017 0.66714 0.69526 Alpha virt. eigenvalues -- 0.78017 0.80236 0.83257 0.83613 0.85566 Alpha virt. eigenvalues -- 0.87183 0.91433 0.92837 0.93422 0.96790 Alpha virt. eigenvalues -- 0.99136 1.00619 1.01565 1.11342 1.14407 Alpha virt. eigenvalues -- 1.27441 1.33740 1.39589 1.40235 1.47255 Alpha virt. eigenvalues -- 1.55668 1.59275 1.73007 1.75126 1.76385 Alpha virt. eigenvalues -- 1.79251 1.88759 1.92418 1.94021 1.95138 Alpha virt. eigenvalues -- 2.05721 2.08924 2.12792 2.17357 2.27507 Alpha virt. eigenvalues -- 2.29637 2.43084 2.43170 2.43725 2.47905 Alpha virt. eigenvalues -- 2.51728 2.61241 2.70627 2.88279 2.89199 Alpha virt. eigenvalues -- 3.74931 3.76844 4.17713 4.32121 4.49939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823976 0.351474 -0.028817 0.363031 0.357438 -0.031869 2 C 0.351474 5.083095 0.351475 -0.041231 -0.042570 0.367255 3 C -0.028817 0.351475 4.823982 -0.001007 -0.001106 -0.031851 4 H 0.363031 -0.041231 -0.001007 0.657768 -0.062104 -0.007957 5 H 0.357438 -0.042570 -0.001106 -0.062104 0.680706 0.006532 6 H -0.031869 0.367255 -0.031851 -0.007957 0.006532 0.562668 7 H -0.033043 0.363969 -0.033062 0.006542 -0.008275 -0.036939 8 H -0.001018 -0.041170 0.363011 0.005406 -0.000852 -0.007965 9 H -0.001095 -0.042631 0.357461 -0.000856 0.005658 0.006531 10 O 0.002305 -0.047696 0.252388 -0.000052 -0.000055 0.002958 11 H -0.000284 0.006286 -0.021689 0.000008 0.000008 -0.000082 12 O 0.252391 -0.047697 0.002305 -0.038437 -0.039566 0.002959 13 H -0.021688 0.006286 -0.000284 -0.003967 -0.004107 -0.000082 7 8 9 10 11 12 1 C -0.033043 -0.001018 -0.001095 0.002305 -0.000284 0.252391 2 C 0.363969 -0.041170 -0.042631 -0.047696 0.006286 -0.047697 3 C -0.033062 0.363011 0.357461 0.252388 -0.021689 0.002305 4 H 0.006542 0.005406 -0.000856 -0.000052 0.000008 -0.038437 5 H -0.008275 -0.000852 0.005658 -0.000055 0.000008 -0.039566 6 H -0.036939 -0.007965 0.006531 0.002958 -0.000082 0.002959 7 H 0.583263 0.006542 -0.008266 0.003094 -0.000092 0.003094 8 H 0.006542 0.657719 -0.062102 -0.038414 -0.003987 -0.000052 9 H -0.008266 -0.062102 0.680739 -0.039591 -0.004086 -0.000055 10 O 0.003094 -0.038414 -0.039591 8.250587 0.230639 -0.000007 11 H -0.000092 -0.003987 -0.004086 0.230639 0.402609 0.000001 12 O 0.003094 -0.000052 -0.000055 -0.000007 0.000001 8.250571 13 H -0.000092 0.000008 0.000008 0.000001 0.000000 0.230638 13 1 C -0.021688 2 C 0.006286 3 C -0.000284 4 H -0.003967 5 H -0.004107 6 H -0.000082 7 H -0.000092 8 H 0.000008 9 H 0.000008 10 O 0.000001 11 H 0.000000 12 O 0.230638 13 H 0.402609 Mulliken atomic charges: 1 1 C -0.032801 2 C -0.266846 3 C -0.032807 4 H 0.122856 5 H 0.108294 6 H 0.167842 7 H 0.153265 8 H 0.122874 9 H 0.108284 10 O -0.616158 11 H 0.390670 12 O -0.616145 13 H 0.390670 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198349 2 C 0.054262 3 C 0.198352 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.225488 11 H 0.000000 12 O -0.225475 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.569287 2 C 0.030953 3 C 0.569284 4 H -0.098335 5 H -0.110407 6 H -0.014280 7 H -0.025319 8 H -0.098299 9 H -0.110435 10 O -0.585775 11 H 0.229544 12 O -0.585762 13 H 0.229546 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360544 2 C -0.008646 3 C 0.360549 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.356232 11 H 0.000000 12 O -0.356216 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.5669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.0090 Z= -0.1616 Tot= 3.0133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2376 YY= -32.6479 ZZ= -31.6559 XY= 0.0001 XZ= 0.0075 YZ= 0.0559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2762 YY= -3.1341 ZZ= -2.1421 XY= 0.0001 XZ= 0.0075 YZ= 0.0559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 2.4119 ZZZ= -0.3476 XYY= 0.0000 XXY= -19.6196 XXZ= -0.3177 XZZ= 0.0001 YZZ= 0.5640 YYZ= -0.2537 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.9023 YYYY= -94.1085 ZZZZ= -49.8599 XXXY= 0.0009 XXXZ= 0.1555 YYYX= 0.0001 YYYZ= 0.1861 ZZZX= 0.2022 ZZZY= 0.1556 XXYY= -120.5861 XXZZ= -110.2902 YYZZ= -22.6274 XXYZ= 0.1580 YYXZ= 0.0684 ZZXY= 0.0001 N-N= 1.847070046794D+02 E-N=-1.000107913411D+03 KE= 2.671706956756D+02 Exact polarizability: 48.867 0.000 37.750 -0.005 -0.064 34.162 Approx polarizability: 56.167 0.000 52.910 -0.001 -0.106 47.195 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008910 -0.000025760 -0.000890663 2 6 0.000000103 -0.000046139 -0.000220979 3 6 -0.000008277 -0.000026151 -0.000886967 4 1 0.000026401 0.000241373 0.000281258 5 1 0.000012839 -0.000184204 0.000281972 6 1 -0.000002453 -0.000123774 0.000113706 7 1 0.000002520 0.000181446 0.000108377 8 1 -0.000023893 0.000240643 0.000280064 9 1 -0.000014644 -0.000183508 0.000280121 10 8 -0.000011260 -0.000036256 0.000984059 11 1 -0.000011947 -0.000000449 -0.000659278 12 8 0.000009932 -0.000036326 0.000994737 13 1 0.000011769 -0.000000895 -0.000666407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994737 RMS 0.000359704 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7070046794 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 184.7070046794 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.549355623 A.U. after 8 cycles Convg = 0.3009D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14017 -19.14016 -10.23072 -10.23072 -10.17495 Alpha occ. eigenvalues -- -1.01314 -1.01107 -0.77194 -0.66185 -0.58542 Alpha occ. eigenvalues -- -0.50876 -0.50444 -0.48233 -0.42859 -0.39404 Alpha occ. eigenvalues -- -0.38365 -0.34588 -0.32829 -0.32411 -0.26844 Alpha occ. eigenvalues -- -0.26063 Alpha virt. eigenvalues -- 0.07398 0.07671 0.09996 0.13678 0.16182 Alpha virt. eigenvalues -- 0.17543 0.18165 0.19256 0.21161 0.22699 Alpha virt. eigenvalues -- 0.26553 0.28839 0.51826 0.55751 0.56402 Alpha virt. eigenvalues -- 0.57159 0.62002 0.64017 0.66714 0.69526 Alpha virt. eigenvalues -- 0.78017 0.80236 0.83257 0.83613 0.85566 Alpha virt. eigenvalues -- 0.87183 0.91433 0.92837 0.93422 0.96790 Alpha virt. eigenvalues -- 0.99136 1.00619 1.01565 1.11342 1.14407 Alpha virt. eigenvalues -- 1.27441 1.33740 1.39589 1.40235 1.47255 Alpha virt. eigenvalues -- 1.55668 1.59275 1.73007 1.75126 1.76385 Alpha virt. eigenvalues -- 1.79251 1.88759 1.92418 1.94021 1.95138 Alpha virt. eigenvalues -- 2.05721 2.08924 2.12792 2.17357 2.27507 Alpha virt. eigenvalues -- 2.29637 2.43084 2.43170 2.43725 2.47905 Alpha virt. eigenvalues -- 2.51728 2.61241 2.70627 2.88279 2.89199 Alpha virt. eigenvalues -- 3.74931 3.76844 4.17713 4.32121 4.49939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823981 0.351477 -0.028817 0.357470 0.363005 -0.033069 2 C 0.351477 5.083092 0.351476 -0.042653 -0.041148 0.363985 3 C -0.028817 0.351476 4.823973 -0.001093 -0.001019 -0.033050 4 H 0.357470 -0.042653 -0.001093 0.680734 -0.062101 -0.008265 5 H 0.363005 -0.041148 -0.001019 -0.062101 0.657711 0.006542 6 H -0.033069 0.363985 -0.033050 -0.008265 0.006542 0.583250 7 H -0.031845 0.367238 -0.031863 0.006531 -0.007966 -0.036939 8 H -0.001104 -0.042592 0.357447 0.005661 -0.000852 -0.008274 9 H -0.001009 -0.041209 0.363025 -0.000856 0.005402 0.006541 10 O 0.002305 -0.047697 0.252391 -0.000055 -0.000052 0.003092 11 H -0.000284 0.006286 -0.021688 0.000008 0.000008 -0.000092 12 O 0.252388 -0.047696 0.002305 -0.039603 -0.038401 0.003092 13 H -0.021690 0.006286 -0.000284 -0.004073 -0.003999 -0.000092 7 8 9 10 11 12 1 C -0.031845 -0.001104 -0.001009 0.002305 -0.000284 0.252388 2 C 0.367238 -0.042592 -0.041209 -0.047697 0.006286 -0.047696 3 C -0.031863 0.357447 0.363025 0.252391 -0.021688 0.002305 4 H 0.006531 0.005661 -0.000856 -0.000055 0.000008 -0.039603 5 H -0.007966 -0.000852 0.005402 -0.000052 0.000008 -0.038401 6 H -0.036939 -0.008274 0.006541 0.003092 -0.000092 0.003092 7 H 0.562688 0.006532 -0.007958 0.002961 -0.000082 0.002961 8 H 0.006532 0.680702 -0.062103 -0.039579 -0.004094 -0.000055 9 H -0.007958 -0.062103 0.657761 -0.038425 -0.003979 -0.000052 10 O 0.002961 -0.039579 -0.038425 8.250577 0.230640 -0.000007 11 H -0.000082 -0.004094 -0.003979 0.230640 0.402602 0.000001 12 O 0.002961 -0.000055 -0.000052 -0.000007 0.000001 8.250592 13 H -0.000082 0.000008 0.000008 0.000001 0.000000 0.230641 13 1 C -0.021690 2 C 0.006286 3 C -0.000284 4 H -0.004073 5 H -0.003999 6 H -0.000092 7 H -0.000082 8 H 0.000008 9 H 0.000008 10 O 0.000001 11 H 0.000000 12 O 0.230641 13 H 0.402603 Mulliken atomic charges: 1 1 C -0.032808 2 C -0.266845 3 C -0.032802 4 H 0.108293 5 H 0.122872 6 H 0.153278 7 H 0.167824 8 H 0.108303 9 H 0.122854 10 O -0.616152 11 H 0.390675 12 O -0.616165 13 H 0.390675 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.198356 2 C 0.054257 3 C 0.198354 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.225478 11 H 0.000000 12 O -0.225490 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.569281 2 C 0.030956 3 C 0.569284 4 H -0.110441 5 H -0.098286 6 H -0.025298 7 H -0.014306 8 H -0.110414 9 H -0.098323 10 O -0.585771 11 H 0.229552 12 O -0.585783 13 H 0.229549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.360553 2 C -0.008648 3 C 0.360548 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 O -0.356219 11 H 0.000000 12 O -0.356234 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 619.5668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.0090 Z= 0.1666 Tot= 3.0136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2375 YY= -32.6479 ZZ= -31.6558 XY= -0.0001 XZ= 0.0075 YZ= -0.0558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2762 YY= -3.1342 ZZ= -2.1421 XY= -0.0001 XZ= 0.0075 YZ= -0.0558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 2.4121 ZZZ= 0.3475 XYY= 0.0000 XXY= -19.6198 XXZ= 0.3633 XZZ= -0.0002 YZZ= 0.5638 YYZ= 0.2528 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.9002 YYYY= -94.1088 ZZZZ= -49.8594 XXXY= -0.0006 XXXZ= 0.1555 YYYX= 0.0000 YYYZ= -0.1703 ZZZX= 0.2022 ZZZY= -0.1434 XXYY= -120.5861 XXZZ= -110.2899 YYZZ= -22.6273 XXYZ= -0.1541 YYXZ= 0.0684 ZZXY= 0.0000 N-N= 1.847070046794D+02 E-N=-1.000107943206D+03 KE= 2.671706935339D+02 Exact polarizability: 48.867 0.000 37.750 -0.005 0.061 34.161 Approx polarizability: 56.167 0.000 52.910 -0.001 0.098 47.195 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007863 -0.000025700 0.000884778 2 6 0.000000444 -0.000046052 0.000217371 3 6 -0.000008997 -0.000025841 0.000888476 4 1 0.000015669 -0.000184064 -0.000278765 5 1 0.000022863 0.000241000 -0.000279225 6 1 -0.000002628 0.000181253 -0.000108320 7 1 0.000002345 -0.000123682 -0.000113384 8 1 -0.000013786 -0.000184696 -0.000280586 9 1 -0.000025292 0.000241796 -0.000280452 10 8 -0.000010352 -0.000036707 -0.000988175 11 1 -0.000011651 -0.000000463 0.000661454 12 8 0.000012060 -0.000037056 -0.000977495 13 1 0.000011462 0.000000212 0.000654322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988175 RMS 0.000357910 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 4.0742411450D-06 Isotropic polarizability= 40.26 Bohr**3. 1 2 3 1 0.488702D+02 2 0.230759D-05 0.377493D+02 3 -0.512896D-02 -0.190070D-02 0.341607D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.3644366254D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 7.4278220136D-04 Max difference in off-diagonal hyperpolarizabilities= 8.8662043067D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.664473D-04 K= 2 block: 1 2 1 -0.514432D+02 2 0.236990D-05 -0.389505D+02 K= 3 block: 1 2 3 1 0.430370D-01 2 -0.771495D-02 -0.894484D-02 3 0.341177D-04 -0.330398D+02 0.356586D-01 Full mass-weighted force constant matrix: Low frequencies --- -5.3045 -0.0012 -0.0011 -0.0007 12.4140 30.5366 Low frequencies --- 111.1544 116.0289 196.9517 Diagonal vibrational polarizability: 9.0553914 3.5335677 82.7202631 Diagonal vibrational hyperpolarizability: 0.0000852 2.8088424 0.2643883 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 -- 111.1293 115.9873 196.9517 Red. masses -- 2.1920 2.9988 3.9265 Frc consts -- 0.0159 0.0238 0.0897 IR Inten -- 0.0000 0.0507 0.4419 Raman Activ -- 0.2014 0.0003 0.0184 Depolar (P) -- 0.7500 0.7500 0.0334 Depolar (U) -- 0.8571 0.8571 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.05 -0.09 0.11 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.27 0.00 3 6 0.00 0.00 -0.19 0.00 0.00 0.05 0.09 0.11 0.00 4 1 -0.03 -0.25 0.38 -0.19 0.03 0.02 -0.25 0.10 0.00 5 1 0.03 0.26 0.38 0.19 -0.03 0.02 -0.25 0.10 0.00 6 1 0.15 0.00 0.00 0.00 0.21 0.47 0.00 0.26 -0.01 7 1 -0.15 0.00 0.00 0.00 -0.21 0.47 0.00 0.26 0.01 8 1 -0.03 0.26 -0.38 0.19 0.03 0.02 0.25 0.10 0.00 9 1 0.03 -0.26 -0.38 -0.19 -0.03 0.02 0.25 0.10 0.00 10 8 0.00 0.00 0.11 0.00 0.00 -0.17 -0.14 -0.19 0.00 11 1 0.00 0.00 -0.12 0.00 0.00 -0.29 0.02 -0.42 0.00 12 8 0.00 0.00 -0.11 0.00 0.00 -0.17 0.14 -0.19 0.00 13 1 0.00 0.00 0.12 0.00 0.00 -0.29 -0.02 -0.42 0.00 4 5 6 A A A Frequencies -- 286.7341 288.7004 413.0683 Red. masses -- 1.0889 1.0758 6.0352 Frc consts -- 0.0527 0.0528 0.6067 IR Inten -- 0.0005 253.7867 1.9907 Raman Activ -- 10.5589 0.6123 2.7940 Depolar (P) -- 0.7500 0.7500 0.3353 Depolar (U) -- 0.8571 0.8571 0.5022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.02 -0.25 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.13 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.02 0.25 -0.02 0.00 4 1 0.00 0.01 -0.05 0.01 0.00 0.02 -0.33 -0.03 0.00 5 1 0.00 -0.01 -0.05 -0.01 0.00 0.02 -0.33 -0.03 0.00 6 1 -0.04 0.00 0.00 0.00 -0.06 -0.07 0.00 0.10 -0.01 7 1 0.04 0.00 0.00 0.00 0.06 -0.07 0.00 0.10 0.01 8 1 0.00 -0.01 0.05 -0.01 0.00 0.02 0.33 -0.03 0.00 9 1 0.00 0.01 0.05 0.01 0.00 0.02 0.33 -0.03 0.00 10 8 0.00 0.00 0.04 0.00 0.00 0.04 0.34 -0.04 0.00 11 1 0.00 0.00 -0.70 0.00 0.00 -0.70 0.27 0.06 0.00 12 8 0.00 0.00 -0.04 0.00 0.00 0.04 -0.34 -0.04 0.00 13 1 0.00 0.00 0.70 0.00 0.00 -0.70 -0.27 0.06 0.00 7 8 9 A A A Frequencies -- 462.1087 791.7298 903.2749 Red. masses -- 3.3009 1.0752 1.1505 Frc consts -- 0.4153 0.3971 0.5531 IR Inten -- 35.2041 0.1168 0.0000 Raman Activ -- 0.1429 0.0445 0.0034 Depolar (P) -- 0.7500 0.7500 0.7490 Depolar (U) -- 0.8571 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.21 0.00 0.00 0.00 0.03 0.00 0.00 0.08 2 6 -0.19 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 -0.07 -0.21 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 4 1 -0.12 0.19 0.01 -0.17 0.23 -0.15 -0.19 0.32 -0.17 5 1 -0.12 0.19 -0.01 0.17 -0.23 -0.15 0.19 -0.32 -0.17 6 1 -0.44 0.00 0.00 0.00 -0.46 -0.28 0.41 0.00 0.00 7 1 -0.44 0.00 0.00 0.00 0.46 -0.28 -0.41 0.00 0.00 8 1 -0.12 -0.19 -0.01 0.17 0.23 -0.15 -0.19 -0.32 0.17 9 1 -0.12 -0.19 0.01 -0.17 -0.23 -0.15 0.19 0.32 0.17 10 8 0.16 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 11 1 -0.02 0.33 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 12 8 0.16 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 13 1 -0.02 -0.33 0.00 0.00 0.00 0.03 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 1018.7710 1031.5003 1067.7622 Red. masses -- 2.6744 3.5239 3.2377 Frc consts -- 1.6354 2.2091 2.1749 IR Inten -- 20.4218 7.5712 122.1252 Raman Activ -- 7.5677 0.0616 4.4311 Depolar (P) -- 0.1660 0.7500 0.7500 Depolar (U) -- 0.2847 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.00 0.00 0.22 0.00 0.22 0.06 0.00 2 6 0.00 0.28 0.00 0.30 0.00 0.00 -0.11 0.00 0.00 3 6 -0.12 -0.14 0.00 0.00 -0.22 0.00 0.22 -0.06 0.00 4 1 0.05 -0.14 0.00 -0.11 0.20 0.00 0.19 0.01 0.01 5 1 0.05 -0.14 0.01 -0.11 0.20 0.00 0.19 0.01 -0.01 6 1 0.00 0.27 -0.01 0.40 0.00 0.00 -0.54 0.00 0.00 7 1 0.00 0.27 0.01 0.40 0.00 0.00 -0.54 0.00 0.00 8 1 -0.05 -0.14 -0.01 -0.11 -0.20 0.00 0.19 -0.01 -0.01 9 1 -0.05 -0.14 0.00 -0.11 -0.20 0.00 0.19 -0.01 0.01 10 8 0.03 -0.03 0.00 -0.11 0.06 0.00 -0.12 0.13 0.00 11 1 -0.30 0.47 0.00 -0.24 0.26 0.00 0.08 -0.19 0.00 12 8 -0.03 -0.03 0.00 -0.11 -0.06 0.00 -0.12 -0.13 0.00 13 1 0.30 0.47 0.00 -0.24 -0.26 0.00 0.08 0.19 0.00 13 14 15 A A A Frequencies -- 1106.2390 1187.2140 1224.3196 Red. masses -- 5.3030 1.6284 1.1053 Frc consts -- 3.8236 1.3523 0.9762 IR Inten -- 32.5485 6.2518 43.8651 Raman Activ -- 7.2761 2.1228 9.8306 Depolar (P) -- 0.3642 0.7500 0.7500 Depolar (U) -- 0.5340 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.22 0.00 0.00 0.00 0.13 -0.01 0.01 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 -0.13 0.08 0.00 0.00 3 6 -0.26 0.22 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 4 1 0.33 0.17 0.01 0.18 0.38 -0.14 -0.32 0.02 -0.01 5 1 0.33 0.17 -0.01 -0.18 -0.38 -0.14 -0.32 0.02 0.01 6 1 0.00 0.04 0.04 0.00 0.27 0.09 -0.17 0.00 0.00 7 1 0.00 0.04 -0.04 0.00 -0.27 0.09 -0.17 0.00 0.00 8 1 -0.33 0.17 0.01 -0.18 0.38 -0.14 -0.32 -0.02 0.01 9 1 -0.33 0.17 -0.01 0.18 -0.38 -0.14 -0.32 -0.02 -0.01 10 8 0.18 -0.17 0.00 0.00 0.00 -0.04 0.01 0.02 0.00 11 1 0.18 -0.14 0.00 0.00 0.00 0.01 0.29 -0.42 0.00 12 8 -0.18 -0.17 0.00 0.00 0.00 -0.04 0.01 -0.02 0.00 13 1 -0.18 -0.14 0.00 0.00 0.00 0.01 0.29 0.42 0.00 16 17 18 A A A Frequencies -- 1238.4889 1294.6176 1321.8525 Red. masses -- 1.1938 1.2621 1.1633 Frc consts -- 1.0789 1.2463 1.1976 IR Inten -- 0.0006 69.2914 0.8687 Raman Activ -- 6.9101 6.2327 0.3791 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.06 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.11 3 6 0.00 0.00 -0.08 0.00 0.06 0.00 0.00 0.00 -0.02 4 1 0.37 0.24 -0.08 -0.27 0.07 -0.01 0.47 0.00 0.00 5 1 -0.36 -0.24 -0.08 -0.27 0.07 0.01 -0.47 0.00 0.00 6 1 -0.31 0.00 0.00 0.00 -0.09 0.01 0.00 -0.22 -0.05 7 1 0.31 0.00 0.00 0.00 -0.09 -0.01 0.00 0.22 -0.05 8 1 0.37 -0.24 0.08 0.27 0.07 -0.01 -0.47 0.00 0.00 9 1 -0.36 0.24 0.08 0.27 0.07 0.01 0.47 0.00 0.00 10 8 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 0.01 -0.33 0.46 0.00 0.00 0.00 -0.01 12 8 0.00 0.00 -0.04 0.01 -0.04 0.00 0.00 0.00 -0.02 13 1 0.00 0.00 -0.01 0.33 0.46 0.00 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 1323.7634 1351.5399 1481.7835 Red. masses -- 1.0638 1.3909 1.4041 Frc consts -- 1.0984 1.4969 1.8165 IR Inten -- 0.0000 27.2604 2.9204 Raman Activ -- 28.8967 0.4802 2.3228 Depolar (P) -- 0.7500 0.7500 0.3374 Depolar (U) -- 0.8571 0.8571 0.5046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 -0.05 0.00 0.12 -0.03 0.00 2 6 0.00 0.00 0.00 0.15 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.05 0.01 0.05 0.00 -0.12 -0.03 0.00 4 1 0.33 -0.07 0.01 -0.07 -0.05 0.00 -0.43 -0.02 -0.03 5 1 -0.33 0.07 0.01 -0.07 -0.05 0.00 -0.43 -0.02 0.03 6 1 0.52 0.00 0.00 -0.56 0.00 0.00 0.00 0.07 0.05 7 1 -0.52 0.00 0.00 -0.56 0.00 0.00 0.00 0.07 -0.05 8 1 0.33 0.07 -0.01 -0.07 0.05 0.00 0.43 -0.02 -0.03 9 1 -0.33 -0.07 -0.01 -0.07 0.05 0.00 0.43 -0.02 0.03 10 8 0.00 0.00 0.01 -0.01 -0.05 0.00 0.01 0.04 0.00 11 1 0.00 0.00 0.00 -0.23 0.31 0.00 0.19 -0.25 0.00 12 8 0.00 0.00 -0.01 -0.01 0.05 0.00 -0.01 0.04 0.00 13 1 0.00 0.00 0.00 -0.23 -0.31 0.00 -0.19 -0.25 0.00 22 23 24 A A A Frequencies -- 1489.2423 1531.1165 1554.6815 Red. masses -- 1.5561 1.0918 1.0850 Frc consts -- 2.0334 1.5080 1.5452 IR Inten -- 20.3734 2.9335 6.0569 Raman Activ -- 3.1735 23.6706 0.0529 Depolar (P) -- 0.7500 0.7480 0.7500 Depolar (U) -- 0.8571 0.8559 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.03 0.00 -0.02 0.02 0.00 -0.01 -0.06 0.00 2 6 -0.11 0.00 0.00 0.00 -0.08 0.00 0.01 0.00 0.00 3 6 0.13 0.03 0.00 0.02 0.02 0.00 -0.01 0.06 0.00 4 1 -0.41 0.04 -0.06 0.02 -0.13 0.10 0.06 0.39 -0.30 5 1 -0.41 0.04 0.06 0.02 -0.13 -0.10 0.06 0.39 0.30 6 1 0.22 0.00 0.00 0.00 0.51 0.42 -0.04 0.00 0.00 7 1 0.22 0.00 0.00 0.00 0.51 -0.42 -0.04 0.00 0.00 8 1 -0.41 -0.04 0.06 -0.02 -0.13 0.10 0.06 -0.39 0.30 9 1 -0.41 -0.04 -0.06 -0.02 -0.13 -0.10 0.06 -0.39 -0.30 10 8 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.17 0.22 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 12 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.17 -0.22 0.00 0.02 0.02 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1565.9364 2968.8966 2978.4071 Red. masses -- 1.0906 1.0536 1.0552 Frc consts -- 1.5756 5.4715 5.5150 IR Inten -- 1.4140 1.0893 132.4978 Raman Activ -- 11.4448 0.2051 190.9553 Depolar (P) -- 0.7134 0.7500 0.0942 Depolar (U) -- 0.8327 0.8571 0.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.06 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 4 1 -0.04 -0.37 0.29 0.01 -0.28 -0.41 -0.01 0.28 0.41 5 1 -0.04 -0.37 -0.29 0.01 -0.28 0.41 -0.01 0.28 -0.41 6 1 0.00 -0.18 -0.14 0.00 0.00 0.00 0.00 -0.02 0.03 7 1 0.00 -0.18 0.14 0.00 0.00 0.00 0.00 -0.02 -0.03 8 1 0.04 -0.37 0.29 0.01 0.28 0.41 0.01 0.28 0.41 9 1 0.04 -0.37 -0.29 0.01 0.28 -0.41 0.01 0.28 -0.41 10 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 2992.6182 3000.6506 3067.9787 Red. masses -- 1.1086 1.1067 1.0593 Frc consts -- 5.8495 5.8711 5.8745 IR Inten -- 0.0012 143.4850 22.5263 Raman Activ -- 1.2736 149.3631 78.0163 Depolar (P) -- 0.7481 0.7500 0.0803 Depolar (U) -- 0.8559 0.8571 0.1487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 3 6 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.00 4 1 -0.02 0.29 0.40 0.02 -0.29 -0.39 0.00 -0.01 -0.02 5 1 0.02 -0.30 0.40 -0.02 0.29 -0.40 0.00 -0.01 0.02 6 1 0.00 0.00 0.00 0.00 -0.07 0.09 0.00 -0.40 0.58 7 1 0.00 0.00 0.00 0.00 0.07 0.09 0.00 -0.40 -0.58 8 1 -0.02 -0.29 -0.40 -0.02 -0.29 -0.40 0.00 -0.01 -0.02 9 1 0.02 0.29 -0.40 0.02 0.29 -0.39 0.00 -0.01 0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3113.9543 3752.7838 3753.0006 Red. masses -- 1.1059 1.0664 1.0664 Frc consts -- 6.3183 8.8485 8.8499 IR Inten -- 39.6847 1.8995 19.6967 Raman Activ -- 39.4934 253.9377 21.3260 Depolar (P) -- 0.7500 0.2819 0.7497 Depolar (U) -- 0.8571 0.4398 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.42 0.56 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.42 0.56 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 11 1 0.00 0.00 0.00 0.59 0.38 0.00 -0.60 -0.38 0.00 12 8 0.00 0.00 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.60 0.38 0.00 -0.59 0.38 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 76.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 87.16740 898.76425 952.04892 X 1.00000 0.00000 0.00073 Y 0.00000 1.00000 0.00035 Z -0.00073 -0.00035 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99365 0.09637 0.09098 Rotational constants (GHZ): 20.70431 2.00803 1.89564 Zero-point vibrational energy 298987.5 (Joules/Mol) 71.45972 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 159.89 166.88 283.37 412.55 415.38 (Kelvin) 594.31 664.87 1139.12 1299.61 1465.78 1484.10 1536.27 1591.63 1708.13 1761.52 1781.91 1862.66 1901.85 1904.60 1944.56 2131.95 2142.68 2202.93 2236.84 2253.03 4271.57 4285.26 4305.70 4317.26 4414.13 4480.28 5399.41 5399.72 Zero-point correction= 0.113878 (Hartree/Particle) Thermal correction to Energy= 0.120481 Thermal correction to Enthalpy= 0.121425 Thermal correction to Gibbs Free Energy= 0.083953 Sum of electronic and zero-point Energies= -269.435414 Sum of electronic and thermal Energies= -269.428812 Sum of electronic and thermal Enthalpies= -269.427868 Sum of electronic and thermal Free Energies= -269.465340 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.603 21.777 78.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.902 Rotational 0.889 2.981 25.814 Vibrational 73.825 15.815 14.150 Vibration 1 0.607 1.940 3.249 Vibration 2 0.608 1.936 3.166 Vibration 3 0.636 1.844 2.161 Vibration 4 0.684 1.698 1.493 Vibration 5 0.685 1.695 1.482 Vibration 6 0.777 1.442 0.916 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.242328D-38 -38.615596 -88.915696 Total V=0 0.581679D+14 13.764683 31.694355 Vib (Bot) 0.950831D-51 -51.021897 -117.482259 Vib (Bot) 1 0.184256D+01 0.265421 0.611155 Vib (Bot) 2 0.176351D+01 0.246377 0.567305 Vib (Bot) 3 0.101358D+01 0.005857 0.013487 Vib (Bot) 4 0.668118D+00 -0.175147 -0.403290 Vib (Bot) 5 0.662862D+00 -0.178577 -0.411188 Vib (Bot) 6 0.427327D+00 -0.369240 -0.850206 Vib (Bot) 7 0.367427D+00 -0.434829 -1.001231 Vib (V=0) 0.228235D+02 1.358383 3.127792 Vib (V=0) 1 0.240919D+01 0.381872 0.879292 Vib (V=0) 2 0.233302D+01 0.367918 0.847163 Vib (V=0) 3 0.163020D+01 0.212240 0.488700 Vib (V=0) 4 0.133450D+01 0.125317 0.288553 Vib (V=0) 5 0.133029D+01 0.123947 0.285399 Vib (V=0) 6 0.115773D+01 0.063607 0.146461 Vib (V=0) 7 0.112049D+01 0.049406 0.113762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260690D+08 7.416125 17.076258 Rotational 0.977633D+05 4.990176 11.490305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024886 0.000025626 -0.000002923 2 6 -0.000021773 0.000031611 -0.000001811 3 6 -0.000014549 0.000032958 0.000000751 4 1 0.000000965 -0.000038508 0.000009855 5 1 0.000003458 -0.000036509 -0.000007255 6 1 0.000016411 -0.000019670 0.000010805 7 1 0.000012377 -0.000022579 -0.000010608 8 1 0.000033222 -0.000015806 0.000008359 9 1 0.000034814 -0.000016140 -0.000008784 10 8 -0.000009860 0.000035726 -0.000002060 11 1 0.000009536 0.000007086 0.000001085 12 8 -0.000029823 0.000022438 0.000008630 13 1 -0.000009894 -0.000006232 -0.000006044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038508 RMS 0.000019428 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000025( 1) 0.000026( 14) -0.000003( 27) 2 C -0.000022( 2) 0.000032( 15) -0.000002( 28) 3 C -0.000015( 3) 0.000033( 16) 0.000001( 29) 4 H 0.000001( 4) -0.000039( 17) 0.000010( 30) 5 H 0.000003( 5) -0.000037( 18) -0.000007( 31) 6 H 0.000016( 6) -0.000020( 19) 0.000011( 32) 7 H 0.000012( 7) -0.000023( 20) -0.000011( 33) 8 H 0.000033( 8) -0.000016( 21) 0.000008( 34) 9 H 0.000035( 9) -0.000016( 22) -0.000009( 35) 10 O -0.000010( 10) 0.000036( 23) -0.000002( 36) 11 H 0.000010( 11) 0.000007( 24) 0.000001( 37) 12 O -0.000030( 12) 0.000022( 25) 0.000009( 38) 13 H -0.000010( 13) -0.000006( 26) -0.000006( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000038508 RMS 0.000019428 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 --- 0.00115 0.00160 0.00470 0.00523 0.00549 Eigenvalues --- 0.02604 0.02913 0.03633 0.03693 0.06254 Eigenvalues --- 0.06807 0.07035 0.07573 0.08405 0.10437 Eigenvalues --- 0.12808 0.13660 0.13763 0.16016 0.20410 Eigenvalues --- 0.23749 0.30617 0.38407 0.52015 0.67379 Eigenvalues --- 0.68088 0.70637 0.76056 0.80333 0.87326 Eigenvalues --- 0.87471 0.97005 1.06197 Angle between quadratic step and forces= 69.38 degrees. Linear search not attempted -- first point. TrRot= -0.000027 0.000039 0.000051 0.000000 0.000069 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.49976 -0.00002 0.00000 -0.00015 -0.00018 -2.49994 Y1 -0.58709 0.00003 0.00000 -0.00016 -0.00012 -0.58721 Z1 -0.00095 0.00000 0.00000 -0.00021 0.00001 -0.00094 X2 0.37847 -0.00002 0.00000 0.00000 -0.00003 0.37844 Y2 -0.55796 0.00003 0.00000 0.00001 0.00004 -0.55792 Z2 -0.00006 0.00000 0.00000 -0.00008 -0.00005 -0.00011 X3 1.46983 -0.00001 0.00000 0.00021 0.00018 1.47001 Y3 2.10549 0.00003 0.00000 0.00009 0.00012 2.10561 Z3 0.00151 0.00000 0.00000 0.00031 0.00026 0.00177 X4 -3.22088 0.00000 0.00000 -0.00011 -0.00025 -3.22114 Y4 0.42113 -0.00004 0.00000 -0.00128 -0.00124 0.41989 Z4 -1.67773 0.00001 0.00000 -0.00078 -0.00050 -1.67823 X5 -3.22190 0.00000 0.00000 -0.00027 -0.00018 -3.22208 Y5 0.41738 -0.00004 0.00000 0.00033 0.00037 0.41775 Z5 1.67761 -0.00001 0.00000 -0.00065 -0.00038 1.67723 X6 1.06967 0.00002 0.00000 0.00032 0.00018 1.06985 Y6 -1.57561 -0.00002 0.00000 -0.00001 0.00002 -1.57558 Z6 -1.66641 0.00001 0.00000 0.00003 0.00001 -1.66640 X7 1.06884 0.00001 0.00000 0.00000 0.00008 1.06892 Y7 -1.57713 -0.00002 0.00000 -0.00045 -0.00041 -1.57754 Z7 1.66571 -0.00001 0.00000 -0.00032 -0.00034 1.66537 X8 0.80280 0.00003 0.00000 0.00001 -0.00013 0.80267 Y8 3.14859 -0.00002 0.00000 0.00045 0.00049 3.14909 Z8 -1.67630 0.00001 0.00000 0.00072 0.00072 -1.67558 X9 0.80050 0.00003 0.00000 0.00101 0.00110 0.80160 Y9 3.14759 -0.00002 0.00000 -0.00045 -0.00041 3.14718 Z9 1.67904 -0.00001 0.00000 0.00084 0.00084 1.67988 X10 4.15129 -0.00001 0.00000 0.00025 0.00022 4.15152 Y10 1.89005 0.00004 0.00000 0.00041 0.00045 1.89051 Z10 0.00330 0.00000 0.00000 -0.00056 -0.00079 0.00251 X11 4.85054 0.00001 0.00000 0.00006 0.00003 4.85057 Y11 3.58237 0.00001 0.00000 0.00051 0.00055 3.58292 Z11 0.00368 0.00000 0.00000 0.00029 0.00001 0.00369 X12 -3.29113 -0.00003 0.00000 -0.00048 -0.00050 -3.29163 Y12 -3.15816 0.00002 0.00000 -0.00008 -0.00004 -3.15820 Z12 -0.00409 0.00001 0.00000 0.00101 0.00129 -0.00281 X13 -5.12206 -0.00001 0.00000 -0.00049 -0.00052 -5.12258 Y13 -3.18207 -0.00001 0.00000 0.00014 0.00018 -3.18190 Z13 -0.00227 -0.00001 0.00000 -0.00146 -0.00106 -0.00333 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001289 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-7.007582D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H8O2|PCUSER|10-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,3-Propanediol(Trimethylene glyc ol)||0,1|C,-1.3228163847,-0.3106757637,-0.0005016421|C,0.2002762584,-0 .2952608398,-0.0000297203|C,0.7777993551,1.1141765181,0.0007990052|H,- 1.7044184336,0.222851104,-0.8878148191|H,-1.7049540409,0.2208668355,0. 887754739|H,0.5660444966,-0.83377611,-0.8818240755|H,0.5656034223,-0.8 345789249,0.8814537532|H,0.4248248211,1.6661638085,-0.8870589726|H,0.4 236057571,1.6656323735,0.888511122|O,2.1967687479,1.0001727406,0.00174 51265|H,2.5667939058,1.8957088057,0.0019454855|O,-1.7415908703,-1.6712 261375,-0.0021667327|H,-2.7104783186,-1.6838802035,-0.0012002399||Vers ion=x86-Win32-G03RevB.04|State=1-A|HF=-269.5492928|RMSD=5.675e-009|RMS F=1.943e-005|Dipole=-0.6645791,0.9797657,0.0009872|DipoleDeriv=0.47609 39,0.2387968,0.0002374,0.1767327,0.761942,0.0001397,0.0003052,0.000292 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 05:51:18 2010.