Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2236. 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 12-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; ---------------------------- Ethyl hydroperoxide(C2H5OOH) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.30453 0.60235 0.14322 C 0.33349 0.67565 1.66357 H 1.31796 0.63275 -0.27733 H -0.27125 1.43503 -0.28702 H 0.90582 -0.15892 2.08022 H -0.67964 0.64136 2.07698 H 0.80452 1.61237 1.97998 O -0.27225 -0.75402 -1.63612 H -1.22342 -0.6852 -1.83605 O -0.31302 -0.63916 -0.18607 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 0.304526 0.602355 0.143224 2 6 0 0.333494 0.675654 1.663566 3 1 0 1.317963 0.632752 -0.277334 4 1 0 -0.271252 1.435027 -0.287023 5 1 0 0.905823 -0.158920 2.080224 6 1 0 -0.679639 0.641362 2.076976 7 1 0 0.804517 1.612373 1.979982 8 8 0 -0.272249 -0.754019 -1.636115 9 1 0 -1.223416 -0.685196 -1.836045 10 8 0 -0.313016 -0.639163 -0.186074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522383 0.000000 3 H 1.097655 2.176720 0.000000 4 H 1.099989 2.178798 1.780265 0.000000 5 H 2.166348 1.094384 2.520849 3.087074 0.000000 6 H 2.170138 1.094771 3.087598 2.526890 1.775993 7 H 2.154949 1.095182 2.513713 2.515560 1.777017 8 O 2.310513 3.646749 2.509620 2.571375 3.943751 9 H 2.812455 4.064868 3.259628 2.793104 4.488628 10 O 1.425189 2.359637 2.070312 2.077065 2.617692 6 7 8 9 10 6 H 0.000000 7 H 1.776229 0.000000 8 O 3.987493 4.453694 0.000000 9 H 4.167395 4.894221 0.974386 0.000000 10 O 2.625938 3.318146 1.455154 1.885033 0.000000 Stoichiometry C2H6O2 Framework group C1[X(C2H6O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453703 0.519534 0.017853 2 6 0 1.819897 -0.152045 0.005779 3 1 0 0.323887 1.176131 -0.852133 4 1 0 0.311470 1.121801 0.927260 5 1 0 1.948672 -0.750612 -0.901310 6 1 0 1.941848 -0.808012 0.873742 7 1 0 2.606722 0.609211 0.034447 8 8 0 -1.816340 0.104696 -0.097382 9 1 0 -2.171705 -0.147766 0.774058 10 8 0 -0.508972 -0.530407 -0.027350 --------------------------------------------------------------------- Rotational constants (GHZ): 30.8557069 4.1384360 3.8683382 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.857375178758 0.981776848047 0.033737674169 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 0.857375178758 0.981776848047 0.033737674169 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 0.857375178758 0.981776848047 0.033737674169 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.857375178758 0.981776848047 0.033737674169 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.439107269032 -0.287322794214 0.010920935679 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 3.439107269032 -0.287322794214 0.010920935679 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 3.439107269032 -0.287322794214 0.010920935679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.439107269032 -0.287322794214 0.010920935679 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.612057690317 2.222564625000 -1.610297352633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.612057690317 2.222564625000 -1.610297352633 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.588593520142 2.119897606712 1.752266713913 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.588593520142 2.119897606712 1.752266713913 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.682456397661 -1.418450279298 -1.703229324088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.682456397661 -1.418450279298 -1.703229324088 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 3.669561326643 -1.526920803702 1.651132227711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 3.669561326643 -1.526920803702 1.651132227711 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 4.925989804794 1.151241646839 0.065095843863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 4.925989804794 1.151241646839 0.065095843863 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 19 S 6 bf 41 - 41 -3.432385843634 0.197846471150 -0.184024759278 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 O8 Shell 20 SP 3 bf 42 - 45 -3.432385843634 0.197846471150 -0.184024759278 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 O8 Shell 21 SP 1 bf 46 - 49 -3.432385843634 0.197846471150 -0.184024759278 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 22 D 1 bf 50 - 55 -3.432385843634 0.197846471150 -0.184024759278 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -4.103926965321 -0.279237241365 1.462757734761 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 -4.103926965321 -0.279237241365 1.462757734761 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 25 S 6 bf 58 - 58 -0.961817463988 -1.002323955797 -0.051684928548 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 -0.961817463988 -1.002323955797 -0.051684928548 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 -0.961817463988 -1.002323955797 -0.051684928548 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 28 D 1 bf 67 - 72 -0.961817463988 -1.002323955797 -0.051684928548 0.8000000000D+00 0.1000000000D+01 There are 72 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192341. 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) = -230.166428762 A.U. after 13 cycles Convg = 0.5644D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 31.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19682 -19.19566 -10.23344 -10.18491 -1.10724 Alpha occ. eigenvalues -- -0.90784 -0.74093 -0.61237 -0.52606 -0.48049 Alpha occ. eigenvalues -- -0.45061 -0.41891 -0.39126 -0.36765 -0.35367 Alpha occ. eigenvalues -- -0.29512 -0.25704 Alpha virt. eigenvalues -- 0.03064 0.08248 0.11408 0.15179 0.15501 Alpha virt. eigenvalues -- 0.16719 0.18804 0.19539 0.24108 0.52536 Alpha virt. eigenvalues -- 0.54510 0.55276 0.58506 0.66458 0.67585 Alpha virt. eigenvalues -- 0.78941 0.80524 0.83735 0.87342 0.87884 Alpha virt. eigenvalues -- 0.88357 0.92232 0.94209 0.97672 1.03715 Alpha virt. eigenvalues -- 1.05470 1.09116 1.14429 1.29131 1.40967 Alpha virt. eigenvalues -- 1.42816 1.45584 1.56157 1.62737 1.72587 Alpha virt. eigenvalues -- 1.80365 1.89470 1.90230 1.95936 2.03799 Alpha virt. eigenvalues -- 2.13072 2.14984 2.25928 2.26976 2.36335 Alpha virt. eigenvalues -- 2.40308 2.48236 2.50412 2.68824 2.77335 Alpha virt. eigenvalues -- 3.07745 3.56318 3.80568 4.17059 4.40177 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19682 -19.19566 -10.23344 -10.18491 -1.10724 1 1 C 1S 0.00001 0.00001 0.99301 -0.00245 -0.04326 2 2S 0.00027 0.00016 0.04937 -0.00034 0.08534 3 2PX -0.00019 -0.00003 -0.00043 -0.00017 -0.04904 4 2PY -0.00028 0.00006 -0.00051 0.00012 -0.04359 5 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00176 6 3S -0.00181 -0.00005 -0.01643 0.00452 0.00561 7 3PX 0.00057 0.00080 -0.00075 0.00208 0.00773 8 3PY 0.00079 -0.00013 0.00044 -0.00094 0.00664 9 3PZ 0.00003 -0.00004 0.00002 -0.00001 -0.00090 10 4XX 0.00015 -0.00012 -0.00889 -0.00033 0.00437 11 4YY 0.00018 -0.00003 -0.00886 -0.00023 0.00428 12 4ZZ 0.00003 -0.00001 -0.00890 -0.00006 -0.00417 13 4XY 0.00011 -0.00007 0.00014 0.00011 0.01041 14 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00053 15 4YZ 0.00001 0.00001 0.00000 0.00000 0.00043 16 2 C 1S 0.00001 0.00001 0.00222 0.99291 -0.00725 17 2S 0.00014 0.00005 -0.00013 0.05009 0.01195 18 2PX -0.00009 0.00002 0.00014 -0.00010 -0.01153 19 2PY -0.00004 0.00001 -0.00008 0.00005 0.00171 20 2PZ 0.00000 0.00001 0.00000 0.00001 -0.00002 21 3S 0.00021 -0.00065 0.00422 -0.01727 0.01145 22 3PX 0.00030 0.00016 -0.00196 0.00111 -0.00642 23 3PY 0.00028 -0.00022 0.00096 -0.00037 -0.00286 24 3PZ 0.00001 -0.00005 0.00001 -0.00001 0.00022 25 4XX -0.00008 0.00002 -0.00038 -0.00922 0.00305 26 4YY 0.00000 0.00001 -0.00018 -0.00913 -0.00042 27 4ZZ 0.00002 0.00003 -0.00011 -0.00912 -0.00027 28 4XY -0.00002 0.00000 0.00014 0.00007 -0.00093 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 H 1S 0.00007 0.00011 0.00000 -0.00015 0.01504 32 2S 0.00001 -0.00009 0.00280 0.00004 0.00295 33 4 H 1S 0.00007 0.00005 -0.00001 -0.00016 0.01517 34 2S 0.00002 0.00011 0.00280 0.00005 0.00441 35 5 H 1S 0.00007 0.00000 -0.00017 -0.00002 0.00212 36 2S -0.00002 0.00001 0.00014 0.00276 0.00049 37 6 H 1S 0.00007 0.00001 -0.00017 -0.00002 0.00210 38 2S -0.00001 0.00003 0.00015 0.00277 0.00014 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4XZ 0.00019 0.00022 0.00000 0.00000 0.00000 72 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 0.64211 62 2PZ 0.00000 0.90004 63 3S 0.00000 0.00000 0.81918 64 3PX 0.00000 0.00000 0.00000 0.11527 65 3PY 0.19420 0.00000 0.00000 0.00000 0.23531 66 3PZ 0.00000 0.31604 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 -0.00161 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.01627 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.00929 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.44384 67 4XX 0.00000 0.00178 68 4YY 0.00000 0.00008 0.00309 69 4ZZ 0.00000 -0.00006 0.00004 0.00049 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00228 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 4XZ 0.00049 72 4YZ 0.00000 0.00120 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.69755 3 2PX 0.64304 4 2PY 0.65331 5 2PZ 0.75028 6 3S 0.51789 7 3PX 0.16341 8 3PY 0.20375 9 3PZ 0.31371 10 4XX -0.00319 11 4YY 0.00079 12 4ZZ 0.00600 13 4XY 0.01798 14 4XZ 0.00656 15 4YZ 0.02042 16 2 C 1S 1.99185 17 2S 0.67788 18 2PX 0.69347 19 2PY 0.71548 20 2PZ 0.72630 21 3S 0.64033 22 3PX 0.28968 23 3PY 0.33682 24 3PZ 0.37268 25 4XX -0.00140 26 4YY 0.00025 27 4ZZ 0.00574 28 4XY 0.00944 29 4XZ 0.00247 30 4YZ 0.01089 31 3 H 1S 0.53513 32 2S 0.32089 33 4 H 1S 0.53686 34 2S 0.34002 35 5 H 1S 0.52405 36 2S 0.30818 37 6 H 1S 0.52490 38 2S 0.31423 39 7 H 1S 0.52427 40 2S 0.32132 41 8 O 1S 1.99281 42 2S 0.93973 43 2PX 0.74273 44 2PY 1.09523 45 2PZ 0.98024 46 3S 0.95824 47 3PX 0.41227 48 3PY 0.67400 49 3PZ 0.56836 50 4XX 0.01522 51 4YY -0.00875 52 4ZZ 0.01526 53 4XY 0.00851 54 4XZ 0.00886 55 4YZ 0.00465 56 9 H 1S 0.47756 57 2S 0.11228 58 10 O 1S 1.99280 59 2S 0.93055 60 2PX 0.66831 61 2PY 0.92292 62 2PZ 1.21476 63 3S 1.00895 64 3PX 0.31979 65 3PY 0.50487 66 3PZ 0.71015 67 4XX 0.01907 68 4YY -0.00225 69 4ZZ -0.01678 70 4XY 0.01626 71 4XZ 0.00486 72 4YZ 0.00335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824153 0.357250 0.368337 0.354935 -0.030680 -0.030174 2 C 0.357250 5.101175 -0.033875 -0.033466 0.374607 0.373364 3 H 0.368337 -0.033875 0.618999 -0.058149 -0.006877 0.005499 4 H 0.354935 -0.033466 -0.058149 0.650226 0.005680 -0.007036 5 H -0.030680 0.374607 -0.006877 0.005680 0.545711 -0.031600 6 H -0.030174 0.373364 0.005499 -0.007036 -0.031600 0.555190 7 H -0.027211 0.367133 -0.000833 -0.000703 -0.026587 -0.027529 8 O -0.033737 0.004686 0.001374 0.002717 -0.000069 -0.000069 9 H -0.000332 -0.000432 -0.000513 0.002805 0.000020 0.000002 10 O 0.200926 -0.038551 -0.037939 -0.040136 0.002019 0.001486 7 8 9 10 1 C -0.027211 -0.033737 -0.000332 0.200926 2 C 0.367133 0.004686 -0.000432 -0.038551 3 H -0.000833 0.001374 -0.000513 -0.037939 4 H -0.000703 0.002717 0.002805 -0.040136 5 H -0.026587 -0.000069 0.000020 0.002019 6 H -0.027529 -0.000069 0.000002 0.001486 7 H 0.558738 -0.000084 0.000008 0.002658 8 O -0.000084 8.147914 0.216642 0.067989 9 H 0.000008 0.216642 0.390969 -0.019325 10 O 0.002658 0.067989 -0.019325 8.158463 Mulliken atomic charges: 1 1 C 0.016533 2 C -0.471892 3 H 0.143977 4 H 0.123127 5 H 0.167776 6 H 0.160867 7 H 0.154410 8 O -0.407362 9 H 0.410157 10 O -0.297592 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283637 2 C 0.011160 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.002794 9 H 0.000000 10 O -0.297592 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.503175 2 C 0.041456 3 H -0.064712 4 H -0.087917 5 H -0.003205 6 H -0.008500 7 H -0.013061 8 O -0.303264 9 H 0.228656 10 O -0.292629 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350546 2 C 0.016691 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.074608 9 H 0.000000 10 O -0.292629 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.4525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7548 Y= 0.6573 Z= 1.5077 Tot= 1.8097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2951 YY= -25.4415 ZZ= -23.5871 XY= 0.7173 XZ= -3.6583 YZ= -0.3895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4795 YY= -1.6669 ZZ= 0.1874 XY= 0.7173 XZ= -3.6583 YZ= -0.3895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8228 YYY= -1.1908 ZZZ= 1.1061 XYY= -2.0427 XXY= -1.9083 XXZ= 8.0958 XZZ= -5.3004 YZZ= -0.7388 YYZ= 0.0611 XYZ= 0.6487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.4140 YYYY= -60.0997 ZZZZ= -36.2410 XXXY= 6.5629 XXXZ= -19.1665 YYYX= 1.3608 YYYZ= -0.4617 ZZZX= -3.6252 ZZZY= -0.4500 XXYY= -63.0572 XXZZ= -55.0375 YYZZ= -15.2283 XXYZ= -1.3009 YYXZ= -0.5060 ZZXY= -0.5764 N-N= 1.307174034208D+02 E-N=-8.009326889298D+02 KE= 2.281552853799D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19682 29.03273 2 (A)--O -19.19566 29.03377 3 (A)--O -10.23344 15.88606 4 (A)--O -10.18491 15.88180 5 (A)--O -1.10724 2.53956 6 (A)--O -0.90784 2.67067 7 (A)--O -0.74093 1.62873 8 (A)--O -0.61237 1.54107 9 (A)--O -0.52606 1.84582 10 (A)--O -0.48049 1.42558 11 (A)--O -0.45061 1.68215 12 (A)--O -0.41891 1.70869 13 (A)--O -0.39126 1.26614 14 (A)--O -0.36765 1.28376 15 (A)--O -0.35367 1.74458 16 (A)--O -0.29512 2.43743 17 (A)--O -0.25704 2.46908 18 (A)--V 0.03064 3.09085 19 (A)--V 0.08248 1.23492 20 (A)--V 0.11408 1.21022 21 (A)--V 0.15179 0.93462 22 (A)--V 0.15501 1.26377 23 (A)--V 0.16719 1.19983 24 (A)--V 0.18804 1.79703 25 (A)--V 0.19539 1.01476 26 (A)--V 0.24108 1.59281 27 (A)--V 0.52536 1.69471 28 (A)--V 0.54510 1.64016 29 (A)--V 0.55276 2.52846 30 (A)--V 0.58506 2.09046 31 (A)--V 0.66458 2.60773 32 (A)--V 0.67585 2.18650 33 (A)--V 0.78941 2.89136 34 (A)--V 0.80524 2.44692 35 (A)--V 0.83735 2.72356 36 (A)--V 0.87342 3.15571 37 (A)--V 0.87884 2.61790 38 (A)--V 0.88357 2.64523 39 (A)--V 0.92232 2.44483 40 (A)--V 0.94209 2.77749 41 (A)--V 0.97672 2.64630 42 (A)--V 1.03715 3.07716 43 (A)--V 1.05470 3.11966 44 (A)--V 1.09116 2.97938 45 (A)--V 1.14429 2.84748 46 (A)--V 1.29131 2.44099 47 (A)--V 1.40967 2.62272 48 (A)--V 1.42816 2.57339 49 (A)--V 1.45584 2.58216 50 (A)--V 1.56157 2.60234 51 (A)--V 1.62737 2.69261 52 (A)--V 1.72587 3.08629 53 (A)--V 1.80365 2.93839 54 (A)--V 1.89470 3.41045 55 (A)--V 1.90230 3.15941 56 (A)--V 1.95936 3.51346 57 (A)--V 2.03799 3.60555 58 (A)--V 2.13072 3.77153 59 (A)--V 2.14984 3.47939 60 (A)--V 2.25928 3.53790 61 (A)--V 2.26976 3.62558 62 (A)--V 2.36335 3.64857 63 (A)--V 2.40308 3.70986 64 (A)--V 2.48236 3.94510 65 (A)--V 2.50412 3.91280 66 (A)--V 2.68824 4.25670 67 (A)--V 2.77335 4.35393 68 (A)--V 3.07745 4.44210 69 (A)--V 3.56318 9.90367 70 (A)--V 3.80568 10.42693 71 (A)--V 4.17059 10.21079 72 (A)--V 4.40177 10.27099 Total kinetic energy from orbitals= 2.281552853799D+02 Exact polarizability: 40.778 -0.722 27.137 -1.556 -0.509 27.540 Approx polarizability: 50.169 -2.294 37.619 -1.093 -0.898 36.972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024163 0.000045134 0.000040369 2 6 -0.000000884 -0.000010236 -0.000020043 3 1 -0.000012761 -0.000005695 -0.000003141 4 1 0.000000633 -0.000007394 0.000000686 5 1 0.000005300 0.000005020 -0.000005659 6 1 0.000003356 -0.000000827 0.000001614 7 1 -0.000003254 0.000001239 -0.000004003 8 8 -0.000035720 0.000003388 -0.000003304 9 1 0.000030335 0.000001833 0.000001735 10 8 -0.000011166 -0.000032462 -0.000008253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045134 RMS 0.000016949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000024( 1) 0.000045( 11) 0.000040( 21) 2 C -0.000001( 2) -0.000010( 12) -0.000020( 22) 3 H -0.000013( 3) -0.000006( 13) -0.000003( 23) 4 H 0.000001( 4) -0.000007( 14) 0.000001( 24) 5 H 0.000005( 5) 0.000005( 15) -0.000006( 25) 6 H 0.000003( 6) -0.000001( 16) 0.000002( 26) 7 H -0.000003( 7) 0.000001( 17) -0.000004( 27) 8 O -0.000036( 8) 0.000003( 18) -0.000003( 28) 9 H 0.000030( 9) 0.000002( 19) 0.000002( 29) 10 O -0.000011( 10) -0.000032( 20) -0.000008( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000045134 RMS 0.000016949 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 130.7174034208 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192291. SCF Done: E(RB+HF-LYP) = -230.165940404 A.U. after 9 cycles Convg = 0.5606D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 31.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19545 -19.19258 -10.23491 -10.19001 -1.10510 Alpha occ. eigenvalues -- -0.90603 -0.74414 -0.61468 -0.52448 -0.48126 Alpha occ. eigenvalues -- -0.45084 -0.41956 -0.39562 -0.37075 -0.35448 Alpha occ. eigenvalues -- -0.29289 -0.25541 Alpha virt. eigenvalues -- 0.03270 0.08595 0.11042 0.14814 0.15292 Alpha virt. eigenvalues -- 0.16121 0.18654 0.19222 0.23718 0.52196 Alpha virt. eigenvalues -- 0.54074 0.55117 0.58093 0.66243 0.67378 Alpha virt. eigenvalues -- 0.79382 0.80418 0.83732 0.87386 0.87514 Alpha virt. eigenvalues -- 0.88032 0.92212 0.93951 0.97399 1.03915 Alpha virt. eigenvalues -- 1.05605 1.09309 1.14483 1.29199 1.40852 Alpha virt. eigenvalues -- 1.42667 1.45662 1.56370 1.62741 1.72419 Alpha virt. eigenvalues -- 1.80623 1.89281 1.89933 1.95944 2.03777 Alpha virt. eigenvalues -- 2.12997 2.14797 2.25797 2.26623 2.36222 Alpha virt. eigenvalues -- 2.40362 2.48149 2.50619 2.68761 2.77344 Alpha virt. eigenvalues -- 3.07963 3.56661 3.80721 4.16685 4.39903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.821060 0.355157 0.368349 0.354777 -0.030335 -0.029808 2 C 0.355157 5.106832 -0.034235 -0.033730 0.373971 0.372724 3 H 0.368349 -0.034235 0.618731 -0.058128 -0.006942 0.005540 4 H 0.354777 -0.033730 -0.058128 0.649951 0.005726 -0.007103 5 H -0.030335 0.373971 -0.006942 0.005726 0.548863 -0.031955 6 H -0.029808 0.372724 0.005540 -0.007103 -0.031955 0.558335 7 H -0.027332 0.365303 -0.000785 -0.000664 -0.027314 -0.028271 8 O -0.033526 0.004743 0.001509 0.002845 -0.000068 -0.000069 9 H -0.000413 -0.000428 -0.000522 0.002780 0.000020 0.000001 10 O 0.202331 -0.038787 -0.037956 -0.040046 0.002170 0.001622 7 8 9 10 1 C -0.027332 -0.033526 -0.000413 0.202331 2 C 0.365303 0.004743 -0.000428 -0.038787 3 H -0.000785 0.001509 -0.000522 -0.037956 4 H -0.000664 0.002845 0.002780 -0.040046 5 H -0.027314 -0.000068 0.000020 0.002170 6 H -0.028271 -0.000069 0.000001 0.001622 7 H 0.569756 -0.000085 0.000008 0.002703 8 O -0.000085 8.140526 0.217586 0.068865 9 H 0.000008 0.217586 0.386373 -0.019062 10 O 0.002703 0.068865 -0.019062 8.157247 Mulliken atomic charges: 1 1 C 0.019742 2 C -0.471549 3 H 0.144440 4 H 0.123593 5 H 0.165864 6 H 0.158984 7 H 0.146681 8 O -0.402325 9 H 0.413657 10 O -0.299087 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.287774 2 C -0.000019 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.011332 9 H 0.000000 10 O -0.299087 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.503593 2 C 0.044421 3 H -0.064440 4 H -0.087577 5 H -0.005590 6 H -0.010897 7 H -0.020434 8 O -0.293100 9 H 0.234375 10 O -0.300350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351576 2 C 0.007499 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.058726 9 H 0.000000 10 O -0.300350 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.5419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5589 Y= 0.6607 Z= 1.5151 Tot= 1.7449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3912 YY= -25.4627 ZZ= -23.5900 XY= 0.6971 XZ= -3.6784 YZ= -0.3917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4234 YY= -1.6480 ZZ= 0.2246 XY= 0.6971 XZ= -3.6784 YZ= -0.3917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2456 YYY= -1.1887 ZZZ= 1.1241 XYY= -2.1972 XXY= -1.9469 XXZ= 8.1323 XZZ= -5.4213 YZZ= -0.7235 YYZ= 0.0615 XYZ= 0.6515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8587 YYYY= -60.1617 ZZZZ= -36.2553 XXXY= 6.3755 XXXZ= -19.2886 YYYX= 1.3274 YYYZ= -0.4636 ZZZX= -3.6653 ZZZY= -0.4530 XXYY= -63.2680 XXZZ= -55.1018 YYZZ= -15.2462 XXYZ= -1.3188 YYXZ= -0.5157 ZZXY= -0.5527 N-N= 1.307174034208D+02 E-N=-8.009136204331D+02 KE= 2.281530533632D+02 Exact polarizability: 40.771 -0.688 27.195 -1.527 -0.500 27.540 Approx polarizability: 50.143 -2.243 37.715 -1.061 -0.882 36.972 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001029711 -0.000504260 0.000003277 2 6 0.000072039 0.000115109 -0.000009401 3 1 0.000044732 0.000078093 0.000030598 4 1 0.000094919 0.000082337 -0.000034850 5 1 -0.000102767 -0.000091687 -0.000050567 6 1 -0.000092047 -0.000102025 0.000040483 7 1 0.000153847 0.000168274 0.000010852 8 8 0.000962832 0.000006047 -0.000082993 9 1 -0.000473994 -0.000084869 -0.000032544 10 8 0.000370149 0.000332982 0.000125146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029711 RMS 0.000310041 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 130.7174034208 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192291. SCF Done: E(RB+HF-LYP) = -230.167062738 A.U. after 9 cycles Convg = 0.5451D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 31.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19876 -19.19820 -10.23197 -10.17984 -1.10941 Alpha occ. eigenvalues -- -0.90968 -0.73780 -0.61006 -0.52774 -0.47999 Alpha occ. eigenvalues -- -0.45037 -0.41844 -0.38678 -0.36448 -0.35263 Alpha occ. eigenvalues -- -0.29736 -0.25862 Alpha virt. eigenvalues -- 0.02843 0.07856 0.11780 0.15515 0.15727 Alpha virt. eigenvalues -- 0.17315 0.18990 0.19879 0.24496 0.52869 Alpha virt. eigenvalues -- 0.54939 0.55437 0.58917 0.66678 0.67791 Alpha virt. eigenvalues -- 0.78485 0.80625 0.83717 0.87196 0.88179 Alpha virt. eigenvalues -- 0.88813 0.92320 0.94437 0.97965 1.03527 Alpha virt. eigenvalues -- 1.05337 1.08922 1.14386 1.29057 1.41080 Alpha virt. eigenvalues -- 1.42963 1.45509 1.55942 1.62736 1.72750 Alpha virt. eigenvalues -- 1.80110 1.89643 1.90531 1.95929 2.03828 Alpha virt. eigenvalues -- 2.13144 2.15166 2.26039 2.27338 2.36451 Alpha virt. eigenvalues -- 2.40262 2.48283 2.50249 2.68888 2.77326 Alpha virt. eigenvalues -- 3.07528 3.55974 3.80414 4.17429 4.40453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827754 0.358975 0.368302 0.355059 -0.031022 -0.030534 2 C 0.358975 5.096107 -0.033517 -0.033194 0.375216 0.373975 3 H 0.368302 -0.033517 0.619300 -0.058184 -0.006816 0.005461 4 H 0.355059 -0.033194 -0.058184 0.650530 0.005636 -0.006973 5 H -0.031022 0.375216 -0.006816 0.005636 0.542589 -0.031256 6 H -0.030534 0.373975 0.005461 -0.006973 -0.031256 0.552073 7 H -0.027072 0.368785 -0.000879 -0.000742 -0.025869 -0.026795 8 O -0.033951 0.004630 0.001241 0.002589 -0.000069 -0.000070 9 H -0.000249 -0.000436 -0.000504 0.002832 0.000020 0.000003 10 O 0.199444 -0.038309 -0.037926 -0.040227 0.001873 0.001355 7 8 9 10 1 C -0.027072 -0.033951 -0.000249 0.199444 2 C 0.368785 0.004630 -0.000436 -0.038309 3 H -0.000879 0.001241 -0.000504 -0.037926 4 H -0.000742 0.002589 0.002832 -0.040227 5 H -0.025869 -0.000069 0.000020 0.001873 6 H -0.026795 -0.000070 0.000003 0.001355 7 H 0.547936 -0.000084 0.000008 0.002614 8 O -0.000084 8.155439 0.215642 0.067011 9 H 0.000008 0.215642 0.395646 -0.019585 10 O 0.002614 0.067011 -0.019585 8.159812 Mulliken atomic charges: 1 1 C 0.013293 2 C -0.472231 3 H 0.143523 4 H 0.122674 5 H 0.169699 6 H 0.162762 7 H 0.162097 8 O -0.412378 9 H 0.406622 10 O -0.296062 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.279491 2 C 0.022327 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.005756 9 H 0.000000 10 O -0.296062 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.502606 2 C 0.038377 3 H -0.064962 4 H -0.088223 5 H -0.000765 6 H -0.006047 7 H -0.005667 8 O -0.313533 9 H 0.222884 10 O -0.284670 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.349421 2 C 0.025898 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.090649 9 H 0.000000 10 O -0.284670 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.3647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9507 Y= 0.6538 Z= 1.5002 Tot= 1.8925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2004 YY= -25.4206 ZZ= -23.5845 XY= 0.7370 XZ= -3.6378 YZ= -0.3873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5348 YY= -1.6854 ZZ= 0.1507 XY= 0.7370 XZ= -3.6378 YZ= -0.3873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4018 YYY= -1.1933 ZZZ= 1.0878 XYY= -1.8889 XXY= -1.8708 XXZ= 8.0583 XZZ= -5.1792 YZZ= -0.7542 YYZ= 0.0606 XYZ= 0.6457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.9938 YYYY= -60.0392 ZZZZ= -36.2279 XXXY= 6.7468 XXXZ= -19.0423 YYYX= 1.3933 YYYZ= -0.4597 ZZZX= -3.5844 ZZZY= -0.4470 XXYY= -62.8494 XXZZ= -54.9754 YYZZ= -15.2108 XXYZ= -1.2829 YYXZ= -0.4960 ZZXY= -0.6003 N-N= 1.307174034208D+02 E-N=-8.009516842794D+02 KE= 2.281575794872D+02 Exact polarizability: 40.795 -0.755 27.078 -1.585 -0.518 27.537 Approx polarizability: 50.216 -2.344 37.527 -1.126 -0.913 36.974 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139311 0.000561330 -0.000002765 2 6 -0.000116343 -0.000131601 0.000001175 3 1 -0.000060150 -0.000094572 -0.000017784 4 1 -0.000099402 -0.000094073 0.000030954 5 1 0.000102926 0.000109299 0.000042205 6 1 0.000099048 0.000101859 -0.000043277 7 1 -0.000138019 -0.000152786 -0.000003419 8 8 -0.001030465 -0.000011149 0.000135395 9 1 0.000477745 0.000109054 -0.000007146 10 8 -0.000374652 -0.000397361 -0.000135339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139311 RMS 0.000336769 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 130.7174034208 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192291. SCF Done: E(RB+HF-LYP) = -230.165988552 A.U. after 9 cycles Convg = 0.3106D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 31.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19692 -19.19575 -10.23497 -10.18469 -1.10731 Alpha occ. eigenvalues -- -0.90803 -0.74129 -0.61311 -0.52639 -0.48122 Alpha occ. eigenvalues -- -0.45089 -0.41893 -0.39144 -0.36777 -0.35408 Alpha occ. eigenvalues -- -0.29536 -0.25722 Alpha virt. eigenvalues -- 0.03050 0.08224 0.11386 0.15118 0.15417 Alpha virt. eigenvalues -- 0.16544 0.18709 0.19460 0.24080 0.52469 Alpha virt. eigenvalues -- 0.54462 0.55112 0.58578 0.66362 0.67526 Alpha virt. eigenvalues -- 0.78927 0.80514 0.83540 0.87318 0.87891 Alpha virt. eigenvalues -- 0.88397 0.92229 0.94056 0.97675 1.03737 Alpha virt. eigenvalues -- 1.05526 1.09101 1.14433 1.29134 1.40969 Alpha virt. eigenvalues -- 1.42773 1.45546 1.56158 1.62703 1.72597 Alpha virt. eigenvalues -- 1.80324 1.89423 1.90195 1.95889 2.03761 Alpha virt. eigenvalues -- 2.12998 2.14945 2.25917 2.26974 2.36304 Alpha virt. eigenvalues -- 2.40257 2.48204 2.50399 2.68780 2.77297 Alpha virt. eigenvalues -- 3.07751 3.56305 3.80602 4.17018 4.40093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825028 0.357492 0.366386 0.352637 -0.030497 -0.029966 2 C 0.357492 5.100091 -0.033933 -0.033436 0.375718 0.374667 3 H 0.366386 -0.033933 0.628776 -0.059897 -0.006898 0.005504 4 H 0.352637 -0.033436 -0.059897 0.659926 0.005685 -0.007050 5 H -0.030497 0.375718 -0.006898 0.005685 0.538299 -0.030514 6 H -0.029966 0.374667 0.005504 -0.007050 -0.030514 0.546996 7 H -0.027788 0.365421 -0.000833 -0.000705 -0.026746 -0.027642 8 O -0.033466 0.004666 0.001371 0.002749 -0.000067 -0.000068 9 H -0.000418 -0.000424 -0.000522 0.002848 0.000020 0.000001 10 O 0.201885 -0.038488 -0.038127 -0.040332 0.001979 0.001451 7 8 9 10 1 C -0.027788 -0.033466 -0.000418 0.201885 2 C 0.365421 0.004666 -0.000424 -0.038488 3 H -0.000833 0.001371 -0.000522 -0.038127 4 H -0.000705 0.002749 0.002848 -0.040332 5 H -0.026746 -0.000067 0.000020 0.001979 6 H -0.027642 -0.000068 0.000001 0.001451 7 H 0.567542 -0.000086 0.000008 0.002705 8 O -0.000086 8.149521 0.217080 0.068016 9 H 0.000008 0.217080 0.389492 -0.019298 10 O 0.002705 0.068016 -0.019298 8.152150 Mulliken atomic charges: 1 1 C 0.018708 2 C -0.471774 3 H 0.138173 4 H 0.117575 5 H 0.173021 6 H 0.166619 7 H 0.148123 8 O -0.409716 9 H 0.411212 10 O -0.291942 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.274456 2 C 0.015989 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.001497 9 H 0.000000 10 O -0.291942 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.507453 2 C 0.039777 3 H -0.070341 4 H -0.093322 5 H 0.001321 6 H -0.003565 7 H -0.017784 8 O -0.306261 9 H 0.230256 10 O -0.287533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343790 2 C 0.019749 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.076005 9 H 0.000000 10 O -0.287533 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.4798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7581 Y= 0.5269 Z= 1.5101 Tot= 1.7700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2962 YY= -25.4748 ZZ= -23.5894 XY= 0.6254 XZ= -3.6659 YZ= -0.3917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4906 YY= -1.6880 ZZ= 0.1974 XY= 0.6254 XZ= -3.6659 YZ= -0.3917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8703 YYY= -1.4752 ZZZ= 1.1067 XYY= -2.0355 XXY= -2.2537 XXZ= 8.1124 XZZ= -5.2584 YZZ= -0.8667 YYZ= 0.0642 XYZ= 0.6443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.6931 YYYY= -60.2704 ZZZZ= -36.2530 XXXY= 5.9725 XXXZ= -19.2205 YYYX= 1.1529 YYYZ= -0.4656 ZZZX= -3.6398 ZZZY= -0.4593 XXYY= -63.0375 XXZZ= -54.9155 YYZZ= -15.2792 XXYZ= -1.3121 YYXZ= -0.5039 ZZXY= -0.6873 N-N= 1.307174034208D+02 E-N=-8.009206050718D+02 KE= 2.281544052648D+02 Exact polarizability: 40.811 -0.664 27.184 -1.547 -0.503 27.544 Approx polarizability: 50.216 -2.221 37.714 -1.083 -0.884 36.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242386 -0.000923685 -0.000044424 2 6 -0.000056816 -0.000141776 0.000009683 3 1 -0.000058079 0.000120911 -0.000198137 4 1 -0.000062258 0.000131633 0.000231726 5 1 -0.000036644 0.000001896 0.000163110 6 1 -0.000029724 0.000021410 -0.000186126 7 1 0.000137589 0.000077844 0.000011050 8 8 0.000145846 0.000569298 0.000233130 9 1 -0.000040615 -0.000561546 -0.000145611 10 8 0.000243086 0.000704014 -0.000074402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923685 RMS 0.000286165 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 130.7174034208 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192291. SCF Done: E(RB+HF-LYP) = -230.166965875 A.U. after 9 cycles Convg = 0.3144D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 31.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19675 -19.19559 -10.23192 -10.18515 -1.10719 Alpha occ. eigenvalues -- -0.90766 -0.74060 -0.61166 -0.52575 -0.47979 Alpha occ. eigenvalues -- -0.45035 -0.41890 -0.39107 -0.36752 -0.35326 Alpha occ. eigenvalues -- -0.29489 -0.25688 Alpha virt. eigenvalues -- 0.03076 0.08265 0.11410 0.15208 0.15591 Alpha virt. eigenvalues -- 0.16907 0.18905 0.19649 0.24134 0.52602 Alpha virt. eigenvalues -- 0.54557 0.55440 0.58433 0.66554 0.67644 Alpha virt. eigenvalues -- 0.78953 0.80529 0.83926 0.87365 0.87868 Alpha virt. eigenvalues -- 0.88320 0.92242 0.94361 0.97674 1.03694 Alpha virt. eigenvalues -- 1.05413 1.09131 1.14425 1.29128 1.40964 Alpha virt. eigenvalues -- 1.42858 1.45621 1.56155 1.62771 1.72575 Alpha virt. eigenvalues -- 1.80405 1.89515 1.90263 1.95982 2.03836 Alpha virt. eigenvalues -- 2.13145 2.15022 2.25939 2.26976 2.36365 Alpha virt. eigenvalues -- 2.40359 2.48266 2.50425 2.68867 2.77371 Alpha virt. eigenvalues -- 3.07738 3.56331 3.80532 4.17098 4.40260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823618 0.356929 0.370182 0.357132 -0.030861 -0.030380 2 C 0.356929 5.102515 -0.033812 -0.033489 0.373431 0.371979 3 H 0.370182 -0.033812 0.609380 -0.056433 -0.006855 0.005493 4 H 0.357132 -0.033489 -0.056433 0.640673 0.005674 -0.007022 5 H -0.030861 0.373431 -0.006855 0.005674 0.553217 -0.032704 6 H -0.030380 0.371979 0.005493 -0.007022 -0.032704 0.563499 7 H -0.026639 0.368750 -0.000833 -0.000702 -0.026425 -0.027413 8 O -0.034006 0.004707 0.001376 0.002686 -0.000071 -0.000071 9 H -0.000247 -0.000441 -0.000504 0.002763 0.000021 0.000002 10 O 0.199896 -0.038608 -0.037746 -0.039937 0.002058 0.001521 7 8 9 10 1 C -0.026639 -0.034006 -0.000247 0.199896 2 C 0.368750 0.004707 -0.000441 -0.038608 3 H -0.000833 0.001376 -0.000504 -0.037746 4 H -0.000702 0.002686 0.002763 -0.039937 5 H -0.026425 -0.000071 0.000021 0.002058 6 H -0.027413 -0.000071 0.000002 0.001521 7 H 0.550046 -0.000083 0.000008 0.002612 8 O -0.000083 8.146309 0.216199 0.067953 9 H 0.000008 0.216199 0.392448 -0.019352 10 O 0.002612 0.067953 -0.019352 8.164820 Mulliken atomic charges: 1 1 C 0.014376 2 C -0.471960 3 H 0.149752 4 H 0.128655 5 H 0.162516 6 H 0.155095 7 H 0.160679 8 O -0.404998 9 H 0.409103 10 O -0.303218 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.292783 2 C 0.006330 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.004105 9 H 0.000000 10 O -0.303218 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.498905 2 C 0.043099 3 H -0.059108 4 H -0.082521 5 H -0.007717 6 H -0.013425 7 H -0.008307 8 O -0.300265 9 H 0.227094 10 O -0.297755 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.357276 2 C 0.013650 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.073171 9 H 0.000000 10 O -0.297755 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.4266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7512 Y= 0.7875 Z= 1.5053 Tot= 1.8575 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2943 YY= -25.4090 ZZ= -23.5855 XY= 0.8091 XZ= -3.6506 YZ= -0.3872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4686 YY= -1.6461 ZZ= 0.1775 XY= 0.8091 XZ= -3.6506 YZ= -0.3872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7779 YYY= -0.9073 ZZZ= 1.1055 XYY= -2.0509 XXY= -1.5632 XXZ= 8.0790 XZZ= -5.3430 YZZ= -0.6113 YYZ= 0.0579 XYZ= 0.6530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.1418 YYYY= -59.9332 ZZZZ= -36.2318 XXXY= 7.1524 XXXZ= -19.1127 YYYX= 1.5686 YYYZ= -0.4576 ZZZX= -3.6107 ZZZY= -0.4408 XXYY= -63.0794 XXZZ= -55.1611 YYZZ= -15.1792 XXYZ= -1.2895 YYXZ= -0.5081 ZZXY= -0.4651 N-N= 1.307174034208D+02 E-N=-8.009445132779D+02 KE= 2.281561345038D+02 Exact polarizability: 40.744 -0.780 27.089 -1.564 -0.515 27.534 Approx polarizability: 50.124 -2.367 37.528 -1.103 -0.912 36.966 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364595 0.000965332 0.000044530 2 6 0.000006644 0.000147212 -0.000018405 3 1 0.000041383 -0.000122147 0.000208991 4 1 0.000056402 -0.000128860 -0.000234019 5 1 0.000035020 0.000003635 -0.000172055 6 1 0.000034992 -0.000035051 0.000184499 7 1 -0.000141447 -0.000061462 -0.000003731 8 8 -0.000165633 -0.000585220 -0.000167693 9 1 0.000058326 0.000585586 0.000094680 10 8 -0.000290282 -0.000769025 0.000063202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965332 RMS 0.000302644 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 130.7174034208 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192291. SCF Done: E(RB+HF-LYP) = -230.165356997 A.U. after 9 cycles Convg = 0.2026D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 31.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19700 -19.19608 -10.23362 -10.18503 -1.10755 Alpha occ. eigenvalues -- -0.90819 -0.74110 -0.61255 -0.52633 -0.48080 Alpha occ. eigenvalues -- -0.45078 -0.41882 -0.39130 -0.36785 -0.35383 Alpha occ. eigenvalues -- -0.29534 -0.25716 Alpha virt. eigenvalues -- 0.03017 0.08025 0.11360 0.15175 0.15439 Alpha virt. eigenvalues -- 0.16715 0.18749 0.19596 0.24095 0.52518 Alpha virt. eigenvalues -- 0.54500 0.55260 0.58496 0.66442 0.67573 Alpha virt. eigenvalues -- 0.78854 0.80517 0.83725 0.87324 0.87947 Alpha virt. eigenvalues -- 0.88282 0.92216 0.94206 0.97665 1.03670 Alpha virt. eigenvalues -- 1.05493 1.09123 1.14399 1.29109 1.40953 Alpha virt. eigenvalues -- 1.42803 1.45576 1.56149 1.62712 1.72575 Alpha virt. eigenvalues -- 1.80372 1.89456 1.90217 1.95922 2.03784 Alpha virt. eigenvalues -- 2.13051 2.14977 2.25923 2.26962 2.36314 Alpha virt. eigenvalues -- 2.40297 2.48215 2.50380 2.68810 2.77322 Alpha virt. eigenvalues -- 3.07737 3.56307 3.80556 4.17046 4.40162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824955 0.357203 0.370683 0.351836 -0.030166 -0.030669 2 C 0.357203 5.101340 -0.033213 -0.034110 0.376130 0.371675 3 H 0.370683 -0.033213 0.608251 -0.058184 -0.006737 0.005501 4 H 0.351836 -0.034110 -0.058184 0.662126 0.005673 -0.007179 5 H -0.030166 0.376130 -0.006737 0.005673 0.535088 -0.031553 6 H -0.030669 0.371675 0.005501 -0.007179 -0.031553 0.565544 7 H -0.027225 0.367096 -0.000901 -0.000636 -0.025824 -0.028313 8 O -0.033704 0.004689 0.001324 0.002764 -0.000067 -0.000071 9 H -0.000434 -0.000436 -0.000516 0.002889 0.000020 0.000002 10 O 0.200960 -0.038531 -0.037420 -0.040700 0.001999 0.001495 7 8 9 10 1 C -0.027225 -0.033704 -0.000434 0.200960 2 C 0.367096 0.004689 -0.000436 -0.038531 3 H -0.000901 0.001324 -0.000516 -0.037420 4 H -0.000636 0.002764 0.002889 -0.040700 5 H -0.025824 -0.000067 0.000020 0.001999 6 H -0.028313 -0.000071 0.000002 0.001495 7 H 0.558980 -0.000084 0.000008 0.002659 8 O -0.000084 8.145387 0.215152 0.068203 9 H 0.000008 0.215152 0.396517 -0.019476 10 O 0.002659 0.068203 -0.019476 8.158184 Mulliken atomic charges: 1 1 C 0.016560 2 C -0.471844 3 H 0.151210 4 H 0.115523 5 H 0.175436 6 H 0.153569 7 H 0.154240 8 O -0.403594 9 H 0.406274 10 O -0.297373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283292 2 C 0.011400 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.002680 9 H 0.000000 10 O -0.297373 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.503235 2 C 0.041443 3 H -0.058725 4 H -0.094200 5 H 0.002957 6 H -0.014303 7 H -0.013164 8 O -0.297841 9 H 0.222821 10 O -0.292222 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350309 2 C 0.016933 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.075020 9 H 0.000000 10 O -0.292222 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.4775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7622 Y= 0.6597 Z= 1.3754 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3154 YY= -25.4420 ZZ= -23.5999 XY= 0.7107 XZ= -3.7270 YZ= -0.4059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4703 YY= -1.6562 ZZ= 0.1859 XY= 0.7107 XZ= -3.7270 YZ= -0.4059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7441 YYY= -1.1845 ZZZ= 0.8403 XYY= -2.0422 XXY= -1.8936 XXZ= 7.7407 XZZ= -5.2736 YZZ= -0.7415 YYZ= -0.0928 XYZ= 0.6941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.6287 YYYY= -60.1004 ZZZZ= -36.2855 XXXY= 6.5193 XXXZ= -19.4571 YYYX= 1.3609 YYYZ= -0.5364 ZZZX= -3.8097 ZZZY= -0.4940 XXYY= -63.0720 XXZZ= -55.0929 YYZZ= -15.2392 XXYZ= -1.1721 YYXZ= -0.6201 ZZXY= -0.5860 N-N= 1.307174034208D+02 E-N=-8.009248624247D+02 KE= 2.281559407951D+02 Exact polarizability: 40.806 -0.713 27.142 -1.554 -0.504 27.568 Approx polarizability: 50.194 -2.286 37.630 -1.092 -0.886 37.029 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051299 -0.000018282 -0.000824525 2 6 -0.000022760 0.000009585 -0.000187512 3 1 0.000056682 -0.000157187 0.000192829 4 1 -0.000100262 0.000158962 0.000276272 5 1 -0.000003907 0.000160391 0.000110228 6 1 -0.000002320 -0.000168862 0.000120396 7 1 -0.000000626 0.000009425 -0.000138104 8 8 0.000092148 0.000138433 0.000170150 9 1 -0.000025795 -0.000118613 -0.000263453 10 8 -0.000044459 -0.000013852 0.000543720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824525 RMS 0.000218628 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7174034208 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 130.7174034208 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4192291. SCF Done: E(RB+HF-LYP) = -230.167598867 A.U. after 9 cycles Convg = 0.1934D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 72 NOA= 17 NOB= 17 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884912. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 31.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19666 -19.19526 -10.23328 -10.18482 -1.10695 Alpha occ. eigenvalues -- -0.90751 -0.74079 -0.61222 -0.52581 -0.48020 Alpha occ. eigenvalues -- -0.45045 -0.41901 -0.39123 -0.36746 -0.35353 Alpha occ. eigenvalues -- -0.29492 -0.25694 Alpha virt. eigenvalues -- 0.03107 0.08466 0.11432 0.15190 0.15543 Alpha virt. eigenvalues -- 0.16733 0.18832 0.19536 0.24119 0.52552 Alpha virt. eigenvalues -- 0.54520 0.55291 0.58516 0.66472 0.67597 Alpha virt. eigenvalues -- 0.79025 0.80528 0.83742 0.87354 0.87820 Alpha virt. eigenvalues -- 0.88434 0.92242 0.94221 0.97682 1.03759 Alpha virt. eigenvalues -- 1.05446 1.09109 1.14459 1.29152 1.40980 Alpha virt. eigenvalues -- 1.42828 1.45590 1.56163 1.62761 1.72597 Alpha virt. eigenvalues -- 1.80357 1.89481 1.90241 1.95949 2.03813 Alpha virt. eigenvalues -- 2.13091 2.14990 2.25933 2.26988 2.36354 Alpha virt. eigenvalues -- 2.40318 2.48255 2.50443 2.68837 2.77346 Alpha virt. eigenvalues -- 3.07751 3.56329 3.80578 4.17071 4.40190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823585 0.357314 0.365852 0.357873 -0.031199 -0.029682 2 C 0.357314 5.101206 -0.034544 -0.032827 0.372941 0.374923 3 H 0.365852 -0.034544 0.629927 -0.058106 -0.007020 0.005496 4 H 0.357873 -0.032827 -0.058106 0.638529 0.005686 -0.006895 5 H -0.031199 0.372941 -0.007020 0.005686 0.556524 -0.031640 6 H -0.029682 0.374923 0.005496 -0.006895 -0.031640 0.545004 7 H -0.027199 0.367187 -0.000765 -0.000770 -0.027357 -0.026752 8 O -0.033773 0.004684 0.001424 0.002671 -0.000071 -0.000067 9 H -0.000233 -0.000429 -0.000510 0.002724 0.000020 0.000002 10 O 0.200902 -0.038569 -0.038463 -0.039577 0.002039 0.001478 7 8 9 10 1 C -0.027199 -0.033773 -0.000233 0.200902 2 C 0.367187 0.004684 -0.000429 -0.038569 3 H -0.000765 0.001424 -0.000510 -0.038463 4 H -0.000770 0.002671 0.002724 -0.039577 5 H -0.027357 -0.000071 0.000020 0.002039 6 H -0.026752 -0.000067 0.000002 0.001478 7 H 0.558475 -0.000084 0.000008 0.002657 8 O -0.000084 8.150465 0.218076 0.067777 9 H 0.000008 0.218076 0.385508 -0.019177 10 O 0.002657 0.067777 -0.019177 8.158727 Mulliken atomic charges: 1 1 C 0.016560 2 C -0.471888 3 H 0.136708 4 H 0.130693 5 H 0.160076 6 H 0.168133 7 H 0.154599 8 O -0.411100 9 H 0.414012 10 O -0.297793 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283961 2 C 0.010920 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O 0.002911 9 H 0.000000 10 O -0.297793 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.503150 2 C 0.041438 3 H -0.070729 4 H -0.081654 5 H -0.009374 6 H -0.002696 7 H -0.012897 8 O -0.308647 9 H 0.234470 10 O -0.293062 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350767 2 C 0.016471 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 O -0.074177 9 H 0.000000 10 O -0.293062 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 342.4292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7473 Y= 0.6548 Z= 1.6399 Tot= 1.9175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2749 YY= -25.4418 ZZ= -23.5756 XY= 0.7242 XZ= -3.5891 YZ= -0.3731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4892 YY= -1.6777 ZZ= 0.1885 XY= 0.7242 XZ= -3.5891 YZ= -0.3731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9008 YYY= -1.1975 ZZZ= 1.3715 XYY= -2.0439 XXY= -1.9219 XXZ= 8.4501 XZZ= -5.3279 YZZ= -0.7364 YYZ= 0.2149 XYZ= 0.6031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.2021 YYYY= -60.1029 ZZZZ= -36.2018 XXXY= 6.6088 XXXZ= -18.8734 YYYX= 1.3617 YYYZ= -0.3869 ZZZX= -3.4398 ZZZY= -0.4062 XXYY= -63.0441 XXZZ= -54.9857 YYZZ= -15.2199 XXYZ= -1.4295 YYXZ= -0.3916 ZZXY= -0.5659 N-N= 1.307174034208D+02 E-N=-8.009401718040D+02 KE= 2.281545941009D+02 Exact polarizability: 40.748 -0.731 27.131 -1.557 -0.513 27.510 Approx polarizability: 50.145 -2.302 37.611 -1.095 -0.909 36.920 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068923 0.000048181 0.000822369 2 6 -0.000022797 0.000007842 0.000181445 3 1 -0.000073976 0.000148614 -0.000192934 4 1 0.000093560 -0.000163095 -0.000265672 5 1 0.000002032 -0.000149078 -0.000133375 6 1 0.000006875 0.000162754 -0.000110410 7 1 -0.000005653 -0.000006983 0.000145200 8 8 -0.000107398 -0.000159183 -0.000120857 9 1 0.000039630 0.000143568 0.000230294 10 8 -0.000001197 -0.000032618 -0.000556060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822369 RMS 0.000217903 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.1286927295D-04 Isotropic polarizability= 31.82 Bohr**3. 1 2 3 1 0.407789D+02 2 -0.721877D+00 0.271359D+02 3 -0.155570D+01 -0.508788D+00 0.275383D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.5008353092D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 7.3022711197D-04 Max difference in off-diagonal hyperpolarizabilities= 7.5154834663D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.629910D+01 K= 2 block: 1 2 1 0.176597D+02 2 0.308612D+02 0.250580D+02 K= 3 block: 1 2 3 1 0.155029D+02 2 0.472318D+01 0.303563D+01 3 0.775323D+00 0.241899D+01 0.155520D+02 Full mass-weighted force constant matrix: Low frequencies --- -8.0917 0.0012 0.0014 0.0019 5.6759 10.2242 Low frequencies --- 125.6614 201.7595 246.1139 Diagonal vibrational polarizability: 18.3145303 60.9142421 12.4507343 Diagonal vibrational hyperpolarizability: -64.2909973 -134.3159828 102.7769708 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 -- 125.6507 201.7466 246.0882 Red. masses -- 3.7838 1.0803 1.1416 Frc consts -- 0.0352 0.0259 0.0407 IR Inten -- 6.0018 113.3509 5.7455 Raman Activ -- 0.6945 5.3096 0.3093 Depolar (P) -- 0.7493 0.7454 0.7479 Depolar (U) -- 0.8567 0.8542 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.19 0.00 0.00 0.00 0.00 -0.01 0.08 2 6 0.00 -0.01 0.19 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.19 -0.06 -0.27 0.01 0.03 0.03 0.00 0.09 0.15 4 1 -0.19 0.08 -0.27 0.00 -0.03 0.02 -0.01 -0.11 0.15 5 1 0.17 -0.19 0.33 0.07 0.12 -0.05 -0.28 -0.38 0.21 6 1 -0.18 0.16 0.34 -0.07 -0.11 -0.06 0.29 0.37 0.24 7 1 0.00 -0.01 0.18 0.00 0.00 0.17 0.00 0.03 -0.59 8 8 -0.02 0.02 0.24 -0.02 -0.06 -0.01 0.00 -0.01 -0.01 9 1 0.18 -0.33 0.22 0.36 0.80 0.40 0.09 0.16 0.07 10 8 0.01 0.01 -0.27 -0.01 0.00 -0.03 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 295.7492 477.7409 836.1454 Red. masses -- 3.3528 4.4840 1.0754 Frc consts -- 0.1728 0.6030 0.4430 IR Inten -- 0.1779 7.6701 0.5517 Raman Activ -- 0.6445 5.0799 0.1448 Depolar (P) -- 0.6038 0.3085 0.7292 Depolar (U) -- 0.7530 0.4715 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.22 -0.02 0.17 -0.05 0.00 0.00 0.00 0.06 2 6 0.12 0.16 0.01 0.30 -0.02 0.00 0.00 0.00 0.05 3 1 -0.14 -0.23 -0.01 0.32 -0.01 0.01 0.33 -0.30 -0.22 4 1 -0.14 -0.21 -0.04 0.32 -0.02 0.01 -0.33 0.32 -0.21 5 1 0.40 0.23 0.00 0.47 0.02 0.00 -0.37 0.25 -0.18 6 1 0.36 0.20 0.01 0.47 0.02 0.01 0.37 -0.24 -0.19 7 1 -0.18 0.46 0.05 0.12 0.17 0.01 0.00 0.01 -0.18 8 8 0.05 0.20 0.01 -0.32 -0.08 -0.02 0.00 0.00 0.00 9 1 -0.04 0.23 -0.01 -0.20 -0.12 0.02 0.03 0.00 0.01 10 8 -0.11 -0.19 0.00 -0.13 0.13 0.01 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 879.0897 959.9400 1051.3906 Red. masses -- 2.2016 5.9513 3.5639 Frc consts -- 1.0024 3.2311 2.3211 IR Inten -- 7.0124 4.8123 11.9150 Raman Activ -- 9.1109 10.7439 10.1295 Depolar (P) -- 0.3752 0.2719 0.3621 Depolar (U) -- 0.5457 0.4275 0.5316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 -0.01 -0.06 0.10 0.00 0.36 -0.01 0.00 2 6 -0.12 -0.06 0.00 0.20 0.01 0.00 -0.20 0.15 0.00 3 1 0.22 -0.06 0.00 -0.22 0.08 0.01 0.48 -0.04 -0.01 4 1 0.21 -0.06 0.00 -0.25 0.08 -0.03 0.48 -0.03 0.01 5 1 0.30 0.09 -0.04 -0.05 -0.10 0.04 -0.35 0.15 -0.01 6 1 0.30 0.09 0.05 -0.05 -0.11 -0.05 -0.35 0.14 0.01 7 1 -0.62 0.47 0.01 0.57 -0.37 -0.01 -0.11 0.06 0.00 8 8 0.11 -0.07 0.00 0.31 -0.15 0.03 0.03 -0.03 0.01 9 1 0.07 -0.07 -0.01 -0.14 -0.01 -0.12 -0.12 0.02 -0.04 10 8 -0.02 0.19 0.00 -0.40 0.09 -0.02 -0.15 -0.09 -0.01 10 11 12 A A A Frequencies -- 1171.5320 1201.3922 1285.7427 Red. masses -- 2.4413 1.4684 1.1280 Frc consts -- 1.9742 1.2487 1.0986 IR Inten -- 26.8994 5.6511 0.3579 Raman Activ -- 3.1560 2.9459 14.0560 Depolar (P) -- 0.3439 0.7429 0.7456 Depolar (U) -- 0.5118 0.8525 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.26 0.01 0.00 0.00 0.17 0.00 0.00 0.03 2 6 -0.03 -0.16 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.09 3 1 0.05 0.24 -0.01 -0.19 -0.52 -0.18 0.63 0.12 0.02 4 1 0.04 0.24 0.02 0.19 0.53 -0.15 -0.61 -0.11 -0.01 5 1 0.45 0.07 -0.08 0.25 -0.20 0.08 0.21 -0.18 0.06 6 1 0.45 0.06 0.09 -0.24 0.20 0.09 -0.23 0.17 0.07 7 1 -0.44 0.29 0.01 0.00 -0.01 0.20 0.00 0.00 0.12 8 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.19 0.11 -0.04 0.11 -0.04 0.03 -0.10 0.06 -0.01 10 8 -0.05 -0.14 -0.01 -0.01 0.00 -0.05 0.01 0.00 0.03 13 14 15 A A A Frequencies -- 1387.2133 1406.9907 1440.6258 Red. masses -- 1.1542 1.2523 1.3162 Frc consts -- 1.3086 1.4606 1.6094 IR Inten -- 62.0487 1.9752 8.1023 Raman Activ -- 9.0434 2.0057 5.0316 Depolar (P) -- 0.4854 0.4959 0.6996 Depolar (U) -- 0.6536 0.6630 0.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.01 0.12 -0.01 0.00 0.08 -0.02 0.00 2 6 -0.01 -0.02 -0.01 0.03 -0.05 0.00 -0.14 0.04 0.00 3 1 -0.14 0.05 0.05 -0.57 -0.11 0.04 -0.28 -0.07 0.02 4 1 -0.27 -0.05 -0.01 -0.53 -0.07 -0.06 -0.27 -0.06 -0.03 5 1 0.02 0.03 -0.03 -0.20 0.10 -0.12 0.50 -0.02 0.12 6 1 0.03 0.05 0.04 -0.21 0.08 0.12 0.48 -0.02 -0.12 7 1 -0.06 0.03 0.02 -0.26 0.24 0.00 0.32 -0.42 -0.03 8 8 -0.01 0.03 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.01 9 1 0.83 -0.41 0.15 -0.28 0.14 -0.05 -0.12 0.06 -0.02 10 8 -0.05 -0.01 0.04 0.01 0.04 -0.01 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 1513.6315 1531.9280 1560.6363 Red. masses -- 1.0400 1.0447 1.0913 Frc consts -- 1.4039 1.4445 1.5660 IR Inten -- 5.2596 4.2286 4.8106 Raman Activ -- 18.3675 25.9011 3.3120 Depolar (P) -- 0.7500 0.7498 0.6563 Depolar (U) -- 0.8571 0.8570 0.7925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 -0.09 0.00 2 6 0.00 0.00 -0.05 -0.01 -0.05 0.00 0.00 -0.02 0.00 3 1 -0.02 0.03 0.00 0.08 -0.19 -0.15 -0.02 0.51 0.42 4 1 0.02 -0.04 0.00 0.07 -0.20 0.14 0.00 0.54 -0.38 5 1 -0.44 -0.21 0.04 0.01 0.51 -0.36 -0.01 0.19 -0.13 6 1 0.45 0.21 0.06 0.00 0.48 0.39 -0.01 0.18 0.14 7 1 0.00 -0.03 0.71 0.20 -0.24 -0.01 0.09 -0.11 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 3020.6435 3063.0409 3067.5558 Red. masses -- 1.0610 1.0356 1.1030 Frc consts -- 5.7038 5.7244 6.1154 IR Inten -- 49.0972 14.6008 40.2611 Raman Activ -- 94.4220 118.5320 79.7734 Depolar (P) -- 0.1483 0.0098 0.6939 Depolar (U) -- 0.2583 0.0195 0.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.03 0.00 0.00 -0.01 0.01 -0.02 0.09 2 6 0.00 0.00 0.00 0.05 -0.02 0.00 0.01 0.00 -0.01 3 1 -0.05 0.24 -0.36 0.01 -0.05 0.07 -0.12 0.52 -0.71 4 1 -0.12 0.47 0.75 0.00 0.01 0.02 0.06 -0.23 -0.33 5 1 0.00 -0.02 -0.03 -0.05 0.29 0.45 -0.01 0.08 0.12 6 1 0.00 0.01 -0.01 -0.06 0.35 -0.47 0.00 -0.04 0.05 7 1 -0.03 -0.04 0.00 -0.42 -0.42 -0.01 -0.06 -0.07 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3134.5135 3140.6759 3696.8528 Red. masses -- 1.1024 1.1038 1.0688 Frc consts -- 6.3818 6.4150 8.6062 IR Inten -- 25.5854 29.9357 20.4125 Raman Activ -- 68.0870 47.5058 86.9270 Depolar (P) -- 0.7288 0.7489 0.3051 Depolar (U) -- 0.8431 0.8564 0.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.04 -0.08 0.03 0.01 0.02 0.09 0.00 0.00 0.00 3 1 -0.01 0.06 -0.08 -0.02 0.06 -0.08 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.02 -0.05 -0.08 0.00 0.00 0.00 5 1 -0.03 0.08 0.16 0.09 -0.44 -0.67 0.00 0.00 0.00 6 1 -0.07 0.36 -0.49 -0.05 0.32 -0.40 0.00 0.00 0.00 7 1 0.55 0.53 0.03 -0.17 -0.16 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.27 0.89 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Molecular mass: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 58.48971 436.09257 466.54174 X 0.99990 -0.00290 -0.01361 Y 0.00280 0.99997 -0.00749 Z 0.01363 0.00745 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.48084 0.19861 0.18565 Rotational constants (GHZ): 30.85571 4.13844 3.86834 Zero-point vibrational energy 219493.9 (Joules/Mol) 52.46030 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 180.78 290.27 354.07 425.52 687.36 (Kelvin) 1203.03 1264.81 1381.14 1512.71 1685.57 1728.53 1849.89 1995.89 2024.34 2072.74 2177.78 2204.10 2245.40 4346.03 4407.03 4413.52 4509.86 4518.73 5318.94 Zero-point correction= 0.083601 (Hartree/Particle) Thermal correction to Energy= 0.089118 Thermal correction to Enthalpy= 0.090062 Thermal correction to Gibbs Free Energy= 0.055831 Sum of electronic and zero-point Energies= -230.082828 Sum of electronic and thermal Energies= -230.077311 Sum of electronic and thermal Enthalpies= -230.076366 Sum of electronic and thermal Free Energies= -230.110598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.923 17.435 72.046 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 23.991 Vibrational 54.145 11.474 9.760 Vibration 1 0.611 1.927 3.012 Vibration 2 0.639 1.837 2.117 Vibration 3 0.661 1.769 1.758 Vibration 4 0.690 1.682 1.441 Vibration 5 0.834 1.299 0.716 Q Log10(Q) Ln(Q) Total Bot 0.208702D-25 -25.680474 -59.131477 Total V=0 0.593131D+13 12.773151 29.411267 Vib (Bot) 0.278276D-37 -37.555524 -86.474790 Vib (Bot) 1 0.162422D+01 0.210644 0.485026 Vib (Bot) 2 0.987683D+00 -0.005382 -0.012393 Vib (Bot) 3 0.794557D+00 -0.099875 -0.229971 Vib (Bot) 4 0.644564D+00 -0.190734 -0.439181 Vib (Bot) 5 0.350756D+00 -0.454995 -1.047666 Vib (V=0) 0.790863D+01 0.898101 2.067954 Vib (V=0) 1 0.219944D+01 0.342311 0.788201 Vib (V=0) 2 0.160703D+01 0.206024 0.474388 Vib (V=0) 3 0.143879D+01 0.157996 0.363800 Vib (V=0) 4 0.131576D+01 0.119176 0.274414 Vib (V=0) 5 0.111076D+01 0.045621 0.105046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192057D+08 7.283429 16.770715 Rotational 0.390500D+05 4.591621 10.572597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024163 0.000045134 0.000040369 2 6 -0.000000884 -0.000010236 -0.000020043 3 1 -0.000012761 -0.000005695 -0.000003141 4 1 0.000000633 -0.000007394 0.000000686 5 1 0.000005300 0.000005020 -0.000005659 6 1 0.000003356 -0.000000827 0.000001614 7 1 -0.000003254 0.000001239 -0.000004003 8 8 -0.000035720 0.000003388 -0.000003304 9 1 0.000030335 0.000001833 0.000001735 10 8 -0.000011166 -0.000032462 -0.000008253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045134 RMS 0.000016949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000024( 1) 0.000045( 11) 0.000040( 21) 2 C -0.000001( 2) -0.000010( 12) -0.000020( 22) 3 H -0.000013( 3) -0.000006( 13) -0.000003( 23) 4 H 0.000001( 4) -0.000007( 14) 0.000001( 24) 5 H 0.000005( 5) 0.000005( 15) -0.000006( 25) 6 H 0.000003( 6) -0.000001( 16) 0.000002( 26) 7 H -0.000003( 7) 0.000001( 17) -0.000004( 27) 8 O -0.000036( 8) 0.000003( 18) -0.000003( 28) 9 H 0.000030( 9) 0.000002( 19) 0.000002( 29) 10 O -0.000011( 10) -0.000032( 20) -0.000008( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000045134 RMS 0.000016949 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 --- 0.00193 0.00270 0.00386 0.01321 0.03142 Eigenvalues --- 0.04420 0.05738 0.07601 0.08275 0.10348 Eigenvalues --- 0.11605 0.13364 0.15036 0.17208 0.20848 Eigenvalues --- 0.32197 0.45302 0.54629 0.65170 0.70747 Eigenvalues --- 0.77118 0.83705 0.86707 0.92902 Angle between quadratic step and forces= 82.78 degrees. Linear search not attempted -- first point. TrRot= -0.000060 -0.000178 0.000077 0.000003 0.000010 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.57547 0.00002 0.00000 -0.00011 -0.00017 0.57530 Y1 1.13829 0.00005 0.00000 -0.00017 -0.00034 1.13794 Z1 0.27065 0.00004 0.00000 0.00008 0.00015 0.27080 X2 0.63021 0.00000 0.00000 0.00011 0.00008 0.63029 Y2 1.27680 -0.00001 0.00000 0.00004 -0.00013 1.27667 Z2 3.14368 -0.00002 0.00000 -0.00006 0.00001 3.14369 X3 2.49059 -0.00001 0.00000 -0.00027 -0.00034 2.49025 Y3 1.19573 -0.00001 0.00000 -0.00057 -0.00074 1.19499 Z3 -0.52408 0.00000 0.00000 -0.00022 -0.00016 -0.52425 X4 -0.51259 0.00000 0.00000 -0.00003 -0.00011 -0.51270 Y4 2.71181 -0.00001 0.00000 -0.00017 -0.00035 2.71146 Z4 -0.54240 0.00000 0.00000 -0.00001 0.00007 -0.54232 X5 1.71176 0.00001 0.00000 0.00122 0.00120 1.71296 Y5 -0.30031 0.00001 0.00000 0.00084 0.00067 -0.29964 Z5 3.93105 -0.00001 0.00000 -0.00003 0.00003 3.93109 X6 -1.28433 0.00000 0.00000 0.00024 0.00021 -1.28412 Y6 1.21200 0.00000 0.00000 -0.00102 -0.00121 1.21079 Z6 3.92492 0.00000 0.00000 0.00016 0.00025 3.92517 X7 1.52032 0.00000 0.00000 -0.00098 -0.00102 1.51930 Y7 3.04694 0.00000 0.00000 0.00070 0.00053 3.04747 Z7 3.74162 0.00000 0.00000 -0.00037 -0.00030 3.74132 X8 -0.51448 -0.00004 0.00000 0.00017 0.00008 -0.51439 Y8 -1.42489 0.00000 0.00000 -0.00068 -0.00086 -1.42574 Z8 -3.09181 0.00000 0.00000 0.00026 0.00034 -3.09147 X9 -2.31192 0.00003 0.00000 0.00069 0.00060 -2.31132 Y9 -1.29483 0.00000 0.00000 0.00299 0.00280 -1.29203 Z9 -3.46962 0.00000 0.00000 -0.00071 -0.00061 -3.47024 X10 -0.59152 -0.00001 0.00000 -0.00048 -0.00054 -0.59206 Y10 -1.20784 -0.00003 0.00000 -0.00019 -0.00037 -1.20822 Z10 -0.35163 -0.00001 0.00000 0.00014 0.00022 -0.35141 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002802 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-2.404014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6O2|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethyl hydroperoxide(C2H5OOH)||0,1 |C,0.3045263851,0.6023549459,0.1432243743|C,0.3334943915,0.6756537579, 1.6635655173|H,1.3179630006,0.6327523015,-0.2773336461|H,-0.2712518608 ,1.4350271247,-0.287023156|H,0.9058226908,-0.1589195259,2.0802235612|H ,-0.6796392237,0.6413615368,2.0769755849|H,0.804517206,1.6123728774,1. 9799816617|O,-0.2722486889,-0.7540186026,-1.6361153117|H,-1.2234160935 ,-0.6851955034,-1.8360451451|O,-0.3130163585,-0.6391627767,-0.18607446 46||Version=x86-Win32-G03RevB.04|State=1-A|HF=-230.1664288|RMSD=5.644e -009|RMSF=1.695e-005|Dipole=-0.3460732,0.6095109,0.1251098|DipoleDeriv 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23,-4.873427,-0.5131774,12.5248411,-13.2723919,-6.7597313,-7.9691939|P G=C01 [X(C2H6O2)]|NImag=0||0.58867099,-0.04793007,0.50537956,-0.031666 05,-0.05831384,0.53018602,-0.08528312,0.00197495,0.00501498,0.58539357 ,0.00190076,-0.08239343,0.00875636,0.00011744,0.58753783,0.00201599,0. 00247039,-0.20192119,-0.00168933,-0.00371920,0.48638201,-0.26769124,0. 00753374,0.08952107,0.00416274,0.00084744,-0.00131697,0.29095319,0.011 47771,-0.05205795,-0.00184665,0.00288993,0.00074209,-0.00008850,0.0041 6059,0.06168731,0.09179300,0.00326094,-0.09002471,0.03130936,-0.000104 79,-0.01320592,-0.09804726,0.00033039,0.09490454,-0.13588595,0.1027821 9,-0.05438684,0.00015883,0.00002278,0.00093887,-0.01627103,0.02271033, -0.01256013,0.13629570,0.10063421,-0.17716358,0.07003703,-0.00195797,0 .00470141,-0.00117379,0.00271201,0.00218792,0.00139173,-0.10491730,0.2 0910635,-0.05169519,0.07377054,-0.09106567,-0.01878158,0.02499092,-0.0 1311967,0.00776410,-0.00855961,0.00615158,0.05865378,-0.07819802,0.095 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CENTURY Job cpu time: 0 days 0 hours 9 minutes 49.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 06:18:38 2010.