Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324166/Gau-3967.inp" -scrdir="/scratch/webmo-13362/324166/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Cyclohexanol ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 6 D12 0 H 2 B15 1 A14 6 D13 0 O 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53591 B2 1.53556 B3 1.53573 B4 1.53573 B5 1.53551 B6 1.11587 B7 1.11637 B8 1.11609 B9 1.11667 B10 1.11666 B11 1.11608 B12 1.11611 B13 1.11667 B14 1.11639 B15 1.11584 B16 1.40982 B17 0.94224 B18 1.11812 A1 110.67637 A2 110.92446 A3 110.95528 A4 110.85195 A5 109.37166 A6 110.00831 A7 109.47167 A8 109.94163 A9 109.90972 A10 109.45047 A11 109.4511 A12 109.91808 A13 109.94705 A14 109.5082 A15 109.37754 A16 107.45639 A17 109.9487 D1 -56.26619 D2 56.33111 D3 -56.43224 D4 -64.38476 D5 178.07308 D6 64.43323 D7 -178.18154 D8 178.10637 D9 -64.56166 D10 64.58885 D11 -178.05772 D12 178.2222 D13 -64.19378 D14 177.59227 D15 173.49338 D16 -65.07417 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 estimate D2E/DX2 ! ! R2 R(1,6) 1.5362 estimate D2E/DX2 ! ! R3 R(1,17) 1.4098 estimate D2E/DX2 ! ! R4 R(1,19) 1.1181 estimate D2E/DX2 ! ! R5 R(2,3) 1.5356 estimate D2E/DX2 ! ! R6 R(2,15) 1.1164 estimate D2E/DX2 ! ! R7 R(2,16) 1.1158 estimate D2E/DX2 ! ! R8 R(3,4) 1.5357 estimate D2E/DX2 ! ! R9 R(3,13) 1.1161 estimate D2E/DX2 ! ! R10 R(3,14) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5357 estimate D2E/DX2 ! ! R12 R(4,11) 1.1167 estimate D2E/DX2 ! ! R13 R(4,12) 1.1161 estimate D2E/DX2 ! ! R14 R(5,6) 1.5355 estimate D2E/DX2 ! ! R15 R(5,9) 1.1161 estimate D2E/DX2 ! ! R16 R(5,10) 1.1167 estimate D2E/DX2 ! ! R17 R(6,7) 1.1159 estimate D2E/DX2 ! ! R18 R(6,8) 1.1164 estimate D2E/DX2 ! ! R19 R(17,18) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.0419 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.3775 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.9487 estimate D2E/DX2 ! ! A4 A(6,1,17) 109.5529 estimate D2E/DX2 ! ! A5 A(6,1,19) 109.7385 estimate D2E/DX2 ! ! A6 A(17,1,19) 107.0957 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6764 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.9471 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.5082 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.9439 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.4583 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.239 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9245 estimate D2E/DX2 ! ! A14 A(2,3,13) 109.4511 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.9181 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.4374 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.9367 estimate D2E/DX2 ! ! A18 A(13,3,14) 107.091 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.9553 estimate D2E/DX2 ! ! A20 A(3,4,11) 109.9097 estimate D2E/DX2 ! ! A21 A(3,4,12) 109.4505 estimate D2E/DX2 ! ! A22 A(5,4,11) 109.9121 estimate D2E/DX2 ! ! A23 A(5,4,12) 109.4522 estimate D2E/DX2 ! ! A24 A(11,4,12) 107.0777 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.852 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,10) 109.9416 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.4724 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.9288 estimate D2E/DX2 ! ! A30 A(9,5,10) 107.0961 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.6355 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.635 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.8825 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.3717 estimate D2E/DX2 ! ! A35 A(5,6,8) 110.0083 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.2417 estimate D2E/DX2 ! ! A37 A(1,17,18) 107.4564 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 56.5662 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 178.2222 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -64.1938 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 177.5923 estimate D2E/DX2 ! ! D5 D(17,1,2,15) -60.7517 estimate D2E/DX2 ! ! D6 D(17,1,2,16) 56.8323 estimate D2E/DX2 ! ! D7 D(19,1,2,3) -65.0742 estimate D2E/DX2 ! ! D8 D(19,1,2,15) 56.5818 estimate D2E/DX2 ! ! D9 D(19,1,2,16) 174.1658 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -56.6852 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 64.0233 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -178.3521 estimate D2E/DX2 ! ! D13 D(17,1,6,5) -177.608 estimate D2E/DX2 ! ! D14 D(17,1,6,7) -56.8995 estimate D2E/DX2 ! ! D15 D(17,1,6,8) 60.7251 estimate D2E/DX2 ! ! D16 D(19,1,6,5) 65.078 estimate D2E/DX2 ! ! D17 D(19,1,6,7) -174.2135 estimate D2E/DX2 ! ! D18 D(19,1,6,8) -56.5889 estimate D2E/DX2 ! ! D19 D(2,1,17,18) 173.4934 estimate D2E/DX2 ! ! D20 D(6,1,17,18) -64.581 estimate D2E/DX2 ! ! D21 D(19,1,17,18) 54.3788 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -56.2662 estimate D2E/DX2 ! ! D23 D(1,2,3,13) 64.5889 estimate D2E/DX2 ! ! D24 D(1,2,3,14) -178.0577 estimate D2E/DX2 ! ! D25 D(15,2,3,4) -177.924 estimate D2E/DX2 ! ! D26 D(15,2,3,13) -57.069 estimate D2E/DX2 ! ! D27 D(15,2,3,14) 60.2845 estimate D2E/DX2 ! ! D28 D(16,2,3,4) 64.5235 estimate D2E/DX2 ! ! D29 D(16,2,3,13) -174.6215 estimate D2E/DX2 ! ! D30 D(16,2,3,14) -57.2681 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 56.3311 estimate D2E/DX2 ! ! D32 D(2,3,4,11) 178.1064 estimate D2E/DX2 ! ! D33 D(2,3,4,12) -64.5617 estimate D2E/DX2 ! ! D34 D(13,3,4,5) -64.532 estimate D2E/DX2 ! ! D35 D(13,3,4,11) 57.2432 estimate D2E/DX2 ! ! D36 D(13,3,4,12) 174.5752 estimate D2E/DX2 ! ! D37 D(14,3,4,5) 178.1117 estimate D2E/DX2 ! ! D38 D(14,3,4,11) -60.113 estimate D2E/DX2 ! ! D39 D(14,3,4,12) 57.2189 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -56.4322 estimate D2E/DX2 ! ! D41 D(3,4,5,9) 64.4332 estimate D2E/DX2 ! ! D42 D(3,4,5,10) -178.1815 estimate D2E/DX2 ! ! D43 D(11,4,5,6) -178.2061 estimate D2E/DX2 ! ! D44 D(11,4,5,9) -57.3407 estimate D2E/DX2 ! ! D45 D(11,4,5,10) 60.0446 estimate D2E/DX2 ! ! D46 D(12,4,5,6) 64.4595 estimate D2E/DX2 ! ! D47 D(12,4,5,9) -174.675 estimate D2E/DX2 ! ! D48 D(12,4,5,10) -57.2898 estimate D2E/DX2 ! ! D49 D(4,5,6,1) 56.4803 estimate D2E/DX2 ! ! D50 D(4,5,6,7) -64.3848 estimate D2E/DX2 ! ! D51 D(4,5,6,8) 178.0731 estimate D2E/DX2 ! ! D52 D(9,5,6,1) -64.3844 estimate D2E/DX2 ! ! D53 D(9,5,6,7) 174.7505 estimate D2E/DX2 ! ! D54 D(9,5,6,8) 57.2083 estimate D2E/DX2 ! ! D55 D(10,5,6,1) 178.2372 estimate D2E/DX2 ! ! D56 D(10,5,6,7) 57.3721 estimate D2E/DX2 ! ! D57 D(10,5,6,8) -60.1701 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535907 3 6 0 1.436654 0.000000 2.078096 4 6 0 2.231065 -1.192929 1.526461 5 6 0 2.226521 -1.192872 -0.009263 6 6 0 0.789979 -1.196530 -0.551584 7 1 0 0.285403 -2.147074 -0.256575 8 1 0 0.802813 -1.161175 -1.667321 9 1 0 2.762937 -0.288240 -0.382849 10 1 0 2.780043 -2.084074 -0.391791 11 1 0 3.281487 -1.157387 1.903665 12 1 0 1.780875 -2.143636 1.899434 13 1 0 1.943835 0.950587 1.786817 14 1 0 1.422089 -0.035583 3.194104 15 1 0 -0.550752 0.893278 1.916765 16 1 0 -0.537929 -0.903818 1.908534 17 8 0 -1.328788 -0.055872 -0.467768 18 1 0 -1.303426 0.047140 -1.404019 19 1 0 0.442953 0.953135 -0.381480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535907 0.000000 3 C 2.526353 1.535560 0.000000 4 C 2.954795 2.529985 1.535731 0.000000 5 C 2.525950 2.961062 2.530593 1.535730 0.000000 6 C 1.536228 2.532463 2.960590 2.528836 1.535506 7 H 2.181103 2.811471 3.374314 2.806280 2.177063 8 H 2.184673 3.500501 3.972183 3.498736 2.185659 9 H 2.804189 3.376171 2.810402 2.178718 1.116095 10 H 3.496498 3.973414 3.499771 2.185224 1.116671 11 H 3.966313 3.498992 2.184806 1.116661 2.184835 12 H 3.372617 2.810489 2.178436 1.116075 2.178457 13 H 2.806212 2.178317 1.116106 2.178290 2.810734 14 H 3.496556 2.184770 1.116670 2.185161 3.499712 15 H 2.185237 1.116389 2.184893 3.499015 3.971756 16 H 2.179164 1.115843 2.178214 2.810141 3.376933 17 O 1.409825 2.404893 3.759284 4.235847 3.760746 18 H 1.916353 3.216257 4.431184 4.755850 3.992931 19 H 1.118123 2.186560 2.818763 3.382776 2.815138 6 7 8 9 10 6 C 0.000000 7 H 1.115868 0.000000 8 H 1.116371 1.797196 0.000000 9 H 2.178537 3.099900 2.500794 0.000000 10 H 2.184862 2.499096 2.527480 1.795937 0.000000 11 H 3.498198 3.823955 4.346927 2.500491 2.525730 12 H 2.808269 2.623895 3.826693 3.100928 2.500318 13 H 3.377812 4.064646 4.206250 2.629271 3.828150 14 H 3.972095 4.202099 5.028311 3.828355 4.347297 15 H 3.501086 3.829660 4.347250 4.202945 5.028742 16 H 2.810907 2.628926 3.827605 4.065106 4.206356 17 O 2.407758 2.650158 2.684091 4.099197 4.582779 18 H 2.579865 2.942036 2.442457 4.206016 4.716078 19 H 2.184129 3.106721 2.500638 2.631224 3.832327 11 12 13 14 15 11 H 0.000000 12 H 1.795700 0.000000 13 H 2.499304 3.100557 0.000000 14 H 2.526071 2.499758 1.795886 0.000000 15 H 4.346430 3.828790 2.498627 2.527148 0.000000 16 H 3.827826 2.629465 3.100449 2.499639 1.797160 17 O 5.300156 4.430847 4.099533 4.580070 2.681832 18 H 5.780405 5.022471 4.641374 5.345840 3.508571 19 H 4.211112 4.072173 2.637075 3.836805 2.504588 16 17 18 19 16 H 0.000000 17 O 2.644103 0.000000 18 H 3.530342 0.942243 0.000000 19 H 3.107179 2.040736 2.217262 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.034883 -0.048301 0.311727 2 6 0 -0.283137 -1.290802 -0.188352 3 6 0 1.193662 -1.235379 0.228707 4 6 0 1.858701 0.052821 -0.277985 5 6 0 1.103199 1.293582 0.220206 6 6 0 -0.372756 1.240049 -0.199875 7 1 0 -0.442548 1.281080 -1.312802 8 1 0 -0.915889 2.130202 0.198771 9 1 0 1.171584 1.348958 1.332826 10 1 0 1.580814 2.218285 -0.184471 11 1 0 2.921165 0.091948 0.063436 12 1 0 1.872965 0.049561 -1.393965 13 1 0 1.267466 -1.278550 1.341533 14 1 0 1.735518 -2.126237 -0.170936 15 1 0 -0.759695 -2.214191 0.219778 16 1 0 -0.353448 -1.346308 -1.300594 17 8 0 -2.371881 -0.100197 -0.132512 18 1 0 -2.831640 0.616808 0.270410 19 1 0 -1.059953 -0.041806 1.429550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2403132 2.2369542 1.6117233 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1225453127 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -311.085848841 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13059 -10.22921 -10.18310 -10.18271 -10.18161 Alpha occ. eigenvalues -- -10.17954 -10.17845 -1.01880 -0.82012 -0.73644 Alpha occ. eigenvalues -- -0.72293 -0.60706 -0.59581 -0.54868 -0.50494 Alpha occ. eigenvalues -- -0.46993 -0.43876 -0.43497 -0.40771 -0.38505 Alpha occ. eigenvalues -- -0.37476 -0.36579 -0.33951 -0.32929 -0.31942 Alpha occ. eigenvalues -- -0.31167 -0.29429 -0.25389 Alpha virt. eigenvalues -- 0.07731 0.08598 0.10818 0.13063 0.14915 Alpha virt. eigenvalues -- 0.15910 0.16742 0.17232 0.17624 0.17699 Alpha virt. eigenvalues -- 0.18325 0.18906 0.21514 0.24312 0.24974 Alpha virt. eigenvalues -- 0.26059 0.27710 0.28815 0.31347 0.52862 Alpha virt. eigenvalues -- 0.53032 0.54891 0.55138 0.57060 0.58102 Alpha virt. eigenvalues -- 0.60556 0.63225 0.65400 0.67364 0.69861 Alpha virt. eigenvalues -- 0.71419 0.73056 0.75650 0.77393 0.82844 Alpha virt. eigenvalues -- 0.83227 0.84653 0.85194 0.86339 0.87351 Alpha virt. eigenvalues -- 0.89563 0.89872 0.91742 0.92619 0.94786 Alpha virt. eigenvalues -- 0.96033 0.96334 0.98421 1.03618 1.08621 Alpha virt. eigenvalues -- 1.16391 1.18152 1.24847 1.35365 1.35929 Alpha virt. eigenvalues -- 1.38773 1.41466 1.48722 1.54219 1.62366 Alpha virt. eigenvalues -- 1.68118 1.71566 1.71857 1.73287 1.81765 Alpha virt. eigenvalues -- 1.85620 1.88536 1.88963 1.91360 1.95837 Alpha virt. eigenvalues -- 1.97607 1.99601 2.00124 2.02437 2.08754 Alpha virt. eigenvalues -- 2.10706 2.14529 2.20352 2.24540 2.26366 Alpha virt. eigenvalues -- 2.33994 2.36281 2.37634 2.37967 2.42249 Alpha virt. eigenvalues -- 2.47271 2.51283 2.57919 2.65221 2.66893 Alpha virt. eigenvalues -- 2.72320 2.73057 2.82493 2.95407 3.83245 Alpha virt. eigenvalues -- 4.14537 4.25147 4.26536 4.54662 4.56107 Alpha virt. eigenvalues -- 4.59964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.722998 0.380552 -0.033030 -0.014657 -0.029471 0.368885 2 C 0.380552 5.078948 0.346461 -0.042063 -0.011921 -0.046318 3 C -0.033030 0.346461 5.031637 0.377220 -0.049407 -0.008472 4 C -0.014657 -0.042063 0.377220 5.002080 0.383814 -0.044440 5 C -0.029471 -0.011921 -0.049407 0.383814 5.051698 0.313956 6 C 0.368885 -0.046318 -0.008472 -0.044440 0.313956 5.169396 7 H -0.032833 -0.008606 -0.000025 -0.005004 -0.034269 0.359316 8 H -0.033421 0.005441 -0.000024 0.004830 -0.029098 0.355209 9 H -0.005386 -0.000865 -0.004851 -0.040368 0.369952 -0.041042 10 H 0.003692 -0.000068 0.005022 -0.033179 0.361814 -0.026925 11 H 0.000298 0.004667 -0.032846 0.365534 -0.033224 0.004745 12 H -0.001013 -0.004212 -0.040715 0.370707 -0.040867 -0.004468 13 H -0.005712 -0.039350 0.368761 -0.040801 -0.004746 -0.001036 14 H 0.004181 -0.030429 0.367216 -0.032535 0.004843 -0.000024 15 H -0.028974 0.359734 -0.030494 0.004697 -0.000105 0.005676 16 H -0.034164 0.361682 -0.036690 -0.005084 0.000240 -0.009198 17 O 0.240376 -0.045838 0.002338 0.000025 0.004178 -0.051683 18 H -0.023224 0.007815 -0.000335 0.000024 -0.000114 -0.003031 19 H 0.366792 -0.053818 -0.000554 -0.000741 0.002256 -0.066452 7 8 9 10 11 12 1 C -0.032833 -0.033421 -0.005386 0.003692 0.000298 -0.001013 2 C -0.008606 0.005441 -0.000865 -0.000068 0.004667 -0.004212 3 C -0.000025 -0.000024 -0.004851 0.005022 -0.032846 -0.040715 4 C -0.005004 0.004830 -0.040368 -0.033179 0.365534 0.370707 5 C -0.034269 -0.029098 0.369952 0.361814 -0.033224 -0.040867 6 C 0.359316 0.355209 -0.041042 -0.026925 0.004745 -0.004468 7 H 0.598980 -0.036338 0.005589 -0.004270 -0.000012 0.004887 8 H -0.036338 0.628514 -0.003965 -0.003304 -0.000161 -0.000030 9 H 0.005589 -0.003965 0.618469 -0.035102 -0.003940 0.005697 10 H -0.004270 -0.003304 -0.035102 0.610503 -0.002391 -0.004040 11 H -0.000012 -0.000161 -0.003940 -0.002391 0.611037 -0.034755 12 H 0.004887 -0.000030 0.005697 -0.004040 -0.034755 0.614206 13 H 0.000157 -0.000027 0.005202 -0.000063 -0.003909 0.005699 14 H -0.000042 0.000012 -0.000054 -0.000170 -0.002355 -0.004088 15 H -0.000077 -0.000168 -0.000033 0.000014 -0.000155 -0.000041 16 H 0.005483 -0.000066 0.000155 -0.000047 -0.000014 0.004856 17 O 0.002972 -0.000922 -0.000002 -0.000070 0.000001 -0.000008 18 H -0.000639 0.005762 -0.000002 -0.000004 -0.000001 0.000000 19 H 0.006458 -0.005695 0.005253 -0.000182 -0.000006 0.000130 13 14 15 16 17 18 1 C -0.005712 0.004181 -0.028974 -0.034164 0.240376 -0.023224 2 C -0.039350 -0.030429 0.359734 0.361682 -0.045838 0.007815 3 C 0.368761 0.367216 -0.030494 -0.036690 0.002338 -0.000335 4 C -0.040801 -0.032535 0.004697 -0.005084 0.000025 0.000024 5 C -0.004746 0.004843 -0.000105 0.000240 0.004178 -0.000114 6 C -0.001036 -0.000024 0.005676 -0.009198 -0.051683 -0.003031 7 H 0.000157 -0.000042 -0.000077 0.005483 0.002972 -0.000639 8 H -0.000027 0.000012 -0.000168 -0.000066 -0.000922 0.005762 9 H 0.005202 -0.000054 -0.000033 0.000155 -0.000002 -0.000002 10 H -0.000063 -0.000170 0.000014 -0.000047 -0.000070 -0.000004 11 H -0.003909 -0.002355 -0.000155 -0.000014 0.000001 -0.000001 12 H 0.005699 -0.004088 -0.000041 0.004856 -0.000008 0.000000 13 H 0.617212 -0.034739 -0.004114 0.005596 -0.000012 0.000001 14 H -0.034739 0.604149 -0.002948 -0.004202 -0.000044 0.000005 15 H -0.004114 -0.002948 0.597656 -0.034093 0.001893 -0.000201 16 H 0.005596 -0.004202 -0.034093 0.600071 0.001832 -0.000148 17 O -0.000012 -0.000044 0.001893 0.001832 8.283217 0.234758 18 H 0.000001 0.000005 -0.000201 -0.000148 0.234758 0.396947 19 H 0.005155 -0.000109 -0.006027 0.006324 -0.043076 -0.006205 19 1 C 0.366792 2 C -0.053818 3 C -0.000554 4 C -0.000741 5 C 0.002256 6 C -0.066452 7 H 0.006458 8 H -0.005695 9 H 0.005253 10 H -0.000182 11 H -0.000006 12 H 0.000130 13 H 0.005155 14 H -0.000109 15 H -0.006027 16 H 0.006324 17 O -0.043076 18 H -0.006205 19 H 0.691173 Mulliken charges: 1 1 C 0.154110 2 C -0.261813 3 C -0.261211 4 C -0.250059 5 C -0.259529 6 C -0.274094 7 H 0.138272 8 H 0.113450 9 H 0.125293 10 H 0.128769 11 H 0.127488 12 H 0.128055 13 H 0.126728 14 H 0.131332 15 H 0.137761 16 H 0.137467 17 O -0.629936 18 H 0.388592 19 H 0.099324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253434 2 C 0.013415 3 C -0.003151 4 C 0.005484 5 C -0.005467 6 C -0.022372 17 O -0.241344 Electronic spatial extent (au): = 810.2153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6129 Y= 1.0276 Z= 0.8768 Tot= 1.4834 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9053 YY= -44.1196 ZZ= -44.3748 XY= -3.7741 XZ= -2.7978 YZ= 0.3547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1054 YY= 0.6803 ZZ= 0.4251 XY= -3.7741 XZ= -2.7978 YZ= 0.3547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9002 YYY= -0.6982 ZZZ= -0.6212 XYY= -5.7507 XXY= 11.1207 XXZ= 7.2488 XZZ= -3.5428 YZZ= -0.0099 YYZ= -0.2621 XYZ= -1.0142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -565.4659 YYYY= -360.5007 ZZZZ= -104.9130 XXXY= -34.0790 XXXZ= -16.9322 YYYX= -1.8184 YYYZ= -0.0517 ZZZX= -0.2330 ZZZY= 0.3233 XXYY= -153.3506 XXZZ= -117.1229 YYZZ= -78.8760 XXYZ= 3.2166 YYXZ= -3.1526 ZZXY= -0.5408 N-N= 3.291225453127D+02 E-N=-1.380764566489D+03 KE= 3.079805664384D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003602537 0.000541083 -0.004851379 2 6 -0.008207243 0.006105504 0.004450145 3 6 0.003222421 0.003412731 0.009327513 4 6 0.009679710 -0.003466598 0.005793089 5 6 0.009915370 -0.006153313 -0.006382010 6 6 0.005460137 -0.003513469 -0.004887044 7 1 0.002133084 0.010840193 -0.002861293 8 1 -0.001358459 -0.000681479 0.009961621 9 1 -0.003861391 -0.008572536 0.003285097 10 1 -0.004558198 0.010304750 0.003094039 11 1 -0.010901649 -0.001661662 -0.003325370 12 1 0.004519372 0.008430971 -0.003105191 13 1 -0.004031028 -0.008483667 0.003525411 14 1 0.000247263 0.001937582 -0.011810355 15 1 0.003851939 -0.010298589 -0.005313863 16 1 0.003722106 0.008669680 -0.005686547 17 8 -0.017191964 -0.002021422 0.029651475 18 1 0.000000659 0.002244224 -0.028041125 19 1 0.003755334 -0.007633982 0.007175787 ------------------------------------------------------------------- Cartesian Forces: Max 0.029651475 RMS 0.008337558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028115732 RMS 0.004793122 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00489 0.00492 0.00595 0.01562 0.01871 Eigenvalues --- 0.01925 0.03726 0.03971 0.04105 0.04400 Eigenvalues --- 0.04723 0.04769 0.04835 0.05503 0.05510 Eigenvalues --- 0.05914 0.05998 0.07251 0.07950 0.07958 Eigenvalues --- 0.07992 0.08004 0.08010 0.08257 0.08713 Eigenvalues --- 0.11974 0.11980 0.14041 0.15983 0.16000 Eigenvalues --- 0.17193 0.21467 0.27330 0.27515 0.27724 Eigenvalues --- 0.28878 0.28893 0.28918 0.31755 0.31904 Eigenvalues --- 0.31904 0.31905 0.31933 0.31935 0.31962 Eigenvalues --- 0.31963 0.31965 0.31987 0.31989 0.44030 Eigenvalues --- 0.59475 RFO step: Lambda=-8.76898692D-03 EMin= 4.89037853D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02757667 RMS(Int)= 0.00049920 Iteration 2 RMS(Cart)= 0.00048162 RMS(Int)= 0.00027724 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00027724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90244 -0.00633 0.00000 -0.01977 -0.01979 2.88265 R2 2.90305 0.00031 0.00000 0.00170 0.00168 2.90473 R3 2.66418 0.01566 0.00000 0.03486 0.03486 2.69904 R4 2.11295 -0.00747 0.00000 -0.02288 -0.02288 2.09007 R5 2.90179 0.00237 0.00000 0.00663 0.00664 2.90843 R6 2.10967 -0.01195 0.00000 -0.03643 -0.03643 2.07324 R7 2.10864 -0.01072 0.00000 -0.03261 -0.03261 2.07603 R8 2.90211 0.00050 0.00000 0.00102 0.00105 2.90316 R9 2.10913 -0.00998 0.00000 -0.03038 -0.03038 2.07875 R10 2.11020 -0.01187 0.00000 -0.03620 -0.03620 2.07400 R11 2.90211 0.00019 0.00000 -0.00085 -0.00083 2.90128 R12 2.11018 -0.01143 0.00000 -0.03487 -0.03487 2.07531 R13 2.10908 -0.01004 0.00000 -0.03057 -0.03057 2.07851 R14 2.90169 0.00172 0.00000 0.00710 0.00708 2.90877 R15 2.10911 -0.00991 0.00000 -0.03016 -0.03016 2.07895 R16 2.11020 -0.01154 0.00000 -0.03521 -0.03521 2.07499 R17 2.10868 -0.01096 0.00000 -0.03334 -0.03334 2.07535 R18 2.10963 -0.00999 0.00000 -0.03046 -0.03046 2.07918 R19 1.78058 0.02812 0.00000 0.04659 0.04659 1.82717 A1 1.93805 0.00004 0.00000 -0.00238 -0.00272 1.93533 A2 1.90900 -0.00566 0.00000 -0.03228 -0.03199 1.87700 A3 1.91897 -0.00117 0.00000 -0.03720 -0.03755 1.88142 A4 1.91206 0.00639 0.00000 0.04691 0.04685 1.95891 A5 1.91530 -0.00284 0.00000 -0.02824 -0.02967 1.88563 A6 1.86917 0.00337 0.00000 0.05548 0.05516 1.92433 A7 1.93167 0.00097 0.00000 0.01530 0.01516 1.94683 A8 1.91894 -0.00097 0.00000 -0.01055 -0.01079 1.90815 A9 1.91128 -0.00224 0.00000 -0.02547 -0.02560 1.88568 A10 1.91888 0.00118 0.00000 0.01743 0.01745 1.93634 A11 1.91041 0.00120 0.00000 0.00987 0.01008 1.92049 A12 1.87167 -0.00018 0.00000 -0.00744 -0.00786 1.86381 A13 1.93600 0.00133 0.00000 0.01389 0.01382 1.94982 A14 1.91028 -0.00002 0.00000 -0.00209 -0.00207 1.90821 A15 1.91843 -0.00060 0.00000 -0.00069 -0.00082 1.91761 A16 1.91004 -0.00094 0.00000 -0.00738 -0.00740 1.90264 A17 1.91876 0.00060 0.00000 0.00767 0.00765 1.92641 A18 1.86909 -0.00044 0.00000 -0.01242 -0.01241 1.85668 A19 1.93653 -0.00011 0.00000 0.00341 0.00317 1.93970 A20 1.91829 0.00100 0.00000 0.01031 0.01026 1.92854 A21 1.91027 -0.00062 0.00000 -0.00702 -0.00694 1.90334 A22 1.91833 0.00036 0.00000 0.00821 0.00818 1.92650 A23 1.91030 -0.00011 0.00000 -0.00635 -0.00630 1.90400 A24 1.86886 -0.00055 0.00000 -0.00915 -0.00912 1.85973 A25 1.93473 -0.00206 0.00000 0.00181 0.00162 1.93635 A26 1.91063 0.00042 0.00000 -0.00762 -0.00761 1.90303 A27 1.91884 0.00090 0.00000 0.00956 0.00956 1.92841 A28 1.91065 0.00039 0.00000 -0.00195 -0.00189 1.90877 A29 1.91862 0.00147 0.00000 0.01000 0.00994 1.92856 A30 1.86918 -0.00108 0.00000 -0.01240 -0.01238 1.85680 A31 1.93095 0.00306 0.00000 0.02684 0.02673 1.95768 A32 1.91349 -0.00307 0.00000 -0.03297 -0.03316 1.88034 A33 1.91781 -0.00105 0.00000 -0.00473 -0.00507 1.91274 A34 1.90890 0.00057 0.00000 0.01032 0.01064 1.91953 A35 1.92001 0.00014 0.00000 0.00688 0.00684 1.92685 A36 1.87172 0.00024 0.00000 -0.00761 -0.00794 1.86378 A37 1.87547 0.00145 0.00000 0.00859 0.00859 1.88406 D1 0.98727 -0.00304 0.00000 -0.03265 -0.03252 0.95475 D2 3.11056 -0.00158 0.00000 -0.00771 -0.00773 3.10283 D3 -1.12039 -0.00370 0.00000 -0.03812 -0.03782 -1.15822 D4 3.09957 0.00123 0.00000 0.00311 0.00291 3.10248 D5 -1.06032 0.00270 0.00000 0.02804 0.02770 -1.03262 D6 0.99191 0.00058 0.00000 -0.00237 -0.00239 0.98952 D7 -1.13576 0.00130 0.00000 0.02965 0.02976 -1.10600 D8 0.98754 0.00276 0.00000 0.05459 0.05454 1.04208 D9 3.03977 0.00064 0.00000 0.02418 0.02445 3.06422 D10 -0.98934 0.00091 0.00000 0.02879 0.02880 -0.96055 D11 1.11742 0.00158 0.00000 0.03734 0.03699 1.15441 D12 -3.11283 -0.00057 0.00000 0.00566 0.00565 -3.10719 D13 -3.09984 0.00373 0.00000 0.03965 0.03960 -3.06024 D14 -0.99308 0.00440 0.00000 0.04821 0.04779 -0.94529 D15 1.05985 0.00224 0.00000 0.01653 0.01645 1.07630 D16 1.13582 -0.00244 0.00000 -0.03866 -0.03818 1.09765 D17 -3.04060 -0.00178 0.00000 -0.03010 -0.02999 -3.07059 D18 -0.98766 -0.00393 0.00000 -0.06178 -0.06133 -1.04899 D19 3.02803 -0.00058 0.00000 0.00584 0.00563 3.03366 D20 -1.12715 -0.00007 0.00000 0.01214 0.01081 -1.11634 D21 0.94909 0.00198 0.00000 0.03608 0.03762 0.98671 D22 -0.98203 0.00120 0.00000 0.01691 0.01706 -0.96497 D23 1.12729 0.00086 0.00000 0.01521 0.01530 1.14259 D24 -3.10769 -0.00004 0.00000 -0.00150 -0.00140 -3.10910 D25 -3.10536 0.00100 0.00000 0.00844 0.00846 -3.09690 D26 -0.99604 0.00066 0.00000 0.00674 0.00670 -0.98934 D27 1.05216 -0.00024 0.00000 -0.00997 -0.01001 1.04216 D28 1.12615 -0.00019 0.00000 0.00138 0.00144 1.12758 D29 -3.04772 -0.00053 0.00000 -0.00031 -0.00032 -3.04804 D30 -0.99952 -0.00143 0.00000 -0.01703 -0.01703 -1.01654 D31 0.98316 -0.00075 0.00000 -0.02288 -0.02296 0.96021 D32 3.10854 0.00031 0.00000 -0.00331 -0.00337 3.10517 D33 -1.12681 -0.00014 0.00000 -0.01253 -0.01260 -1.13941 D34 -1.12630 -0.00096 0.00000 -0.02431 -0.02431 -1.15060 D35 0.99908 0.00010 0.00000 -0.00474 -0.00472 0.99436 D36 3.04691 -0.00035 0.00000 -0.01396 -0.01394 3.03297 D37 3.10864 -0.00021 0.00000 -0.00936 -0.00932 3.09931 D38 -1.04917 0.00085 0.00000 0.01020 0.01026 -1.03891 D39 0.99866 0.00040 0.00000 0.00099 0.00104 0.99970 D40 -0.98493 0.00177 0.00000 0.03257 0.03256 -0.95237 D41 1.12457 0.00121 0.00000 0.02631 0.02629 1.15086 D42 -3.10985 0.00068 0.00000 0.01235 0.01232 -3.09754 D43 -3.11028 0.00033 0.00000 0.01178 0.01178 -3.09851 D44 -1.00078 -0.00022 0.00000 0.00552 0.00551 -0.99528 D45 1.04798 -0.00075 0.00000 -0.00844 -0.00847 1.03951 D46 1.12503 0.00086 0.00000 0.02183 0.02182 1.14685 D47 -3.04865 0.00030 0.00000 0.01557 0.01555 -3.03310 D48 -0.99990 -0.00023 0.00000 0.00160 0.00158 -0.99832 D49 0.98577 -0.00105 0.00000 -0.02534 -0.02545 0.96032 D50 -1.12373 0.00046 0.00000 -0.00809 -0.00820 -1.13193 D51 3.10796 -0.00025 0.00000 -0.00901 -0.00898 3.09898 D52 -1.12372 -0.00051 0.00000 -0.01573 -0.01579 -1.13951 D53 3.04997 0.00100 0.00000 0.00152 0.00146 3.05143 D54 0.99847 0.00028 0.00000 0.00060 0.00068 0.99916 D55 3.11083 -0.00030 0.00000 -0.00537 -0.00543 3.10540 D56 1.00133 0.00121 0.00000 0.01188 0.01182 1.01315 D57 -1.05017 0.00050 0.00000 0.01096 0.01104 -1.03912 Item Value Threshold Converged? Maximum Force 0.028116 0.000450 NO RMS Force 0.004793 0.000300 NO Maximum Displacement 0.158632 0.001800 NO RMS Displacement 0.027646 0.001200 NO Predicted change in Energy=-4.629857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007016 -0.004023 -0.007363 2 6 0 0.001561 0.005327 1.518017 3 6 0 1.436178 -0.006125 2.075241 4 6 0 2.248050 -1.191258 1.530728 5 6 0 2.245696 -1.205165 -0.004498 6 6 0 0.807475 -1.188055 -0.552708 7 1 0 0.286356 -2.111923 -0.268094 8 1 0 0.816584 -1.154244 -1.652404 9 1 0 2.786765 -0.320656 -0.372167 10 1 0 2.790612 -2.080617 -0.381773 11 1 0 3.277698 -1.159266 1.911330 12 1 0 1.806538 -2.128664 1.899662 13 1 0 1.941453 0.931271 1.799475 14 1 0 1.410133 -0.032603 3.172124 15 1 0 -0.552350 0.880878 1.878915 16 1 0 -0.544775 -0.881677 1.866778 17 8 0 -1.370688 -0.045725 -0.430000 18 1 0 -1.387371 0.047186 -1.392276 19 1 0 0.472860 0.930286 -0.353853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525432 0.000000 3 C 2.533782 1.539076 0.000000 4 C 2.976671 2.545327 1.536285 0.000000 5 C 2.552932 2.969761 2.533442 1.535291 0.000000 6 C 1.537117 2.522213 2.949295 2.532977 1.539255 7 H 2.144129 2.784609 3.353758 2.816315 2.175018 8 H 2.169674 3.472814 3.949356 3.490386 2.181868 9 H 2.835234 3.381778 2.812973 2.160827 1.100133 10 H 3.504161 3.967262 3.489259 2.177842 1.098038 11 H 3.975590 3.499149 2.178944 1.098206 2.176587 12 H 3.382280 2.820906 2.161751 1.099898 2.161374 13 H 2.817085 2.167895 1.100027 2.161332 2.812692 14 H 3.481129 2.172920 1.097512 2.176871 3.487692 15 H 2.153713 1.097112 2.186221 3.501031 3.965839 16 H 2.138192 1.098587 2.175827 2.829954 3.375359 17 O 1.428273 2.383369 3.762486 4.272232 3.821464 18 H 1.956013 3.225010 4.472018 4.826384 4.085766 19 H 1.106016 2.140460 2.775850 3.347222 2.797346 6 7 8 9 10 6 C 0.000000 7 H 1.098227 0.000000 8 H 1.100253 1.764824 0.000000 9 H 2.168539 3.077582 2.493088 0.000000 10 H 2.181448 2.507030 2.523778 1.759991 0.000000 11 H 3.489171 3.821724 4.330971 2.481661 2.518822 12 H 2.810158 2.647715 3.814010 3.064465 2.485087 13 H 3.363065 4.034255 4.186904 2.645355 3.814496 14 H 3.946218 4.173912 4.988632 3.813147 4.327848 15 H 3.470216 3.777557 4.299525 4.202468 5.005652 16 H 2.788613 2.600378 3.783152 4.052996 4.197409 17 O 2.462594 2.653523 2.739936 4.166935 4.632443 18 H 2.654815 2.954132 2.523592 4.312695 4.796269 19 H 2.153806 3.049127 2.479849 2.630465 3.799775 11 12 13 14 15 11 H 0.000000 12 H 1.761869 0.000000 13 H 2.483628 3.064546 0.000000 14 H 2.519279 2.483902 1.759409 0.000000 15 H 4.339643 3.823889 2.495576 2.521542 0.000000 16 H 3.832798 2.661715 3.077765 2.499304 1.762613 17 O 5.322527 4.456537 4.110396 4.550652 2.619038 18 H 5.842277 5.076635 4.695737 5.354077 3.477498 19 H 4.167061 4.026686 2.606450 3.773347 2.457386 16 17 18 19 16 H 0.000000 17 O 2.579950 0.000000 18 H 3.492018 0.966895 0.000000 19 H 3.041380 2.087358 2.306219 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.042936 -0.010336 0.314446 2 6 0 -0.328491 -1.267003 -0.172689 3 6 0 1.159471 -1.259593 0.220592 4 6 0 1.873615 0.004915 -0.280594 5 6 0 1.160961 1.273819 0.208413 6 6 0 -0.327195 1.255182 -0.184459 7 1 0 -0.427153 1.287081 -1.277663 8 1 0 -0.838545 2.147043 0.207540 9 1 0 1.248432 1.335121 1.303348 10 1 0 1.653251 2.169781 -0.192323 11 1 0 2.923287 0.007273 0.042268 12 1 0 1.884029 -0.000658 -1.380428 13 1 0 1.246880 -1.310203 1.315972 14 1 0 1.653346 -2.158015 -0.171146 15 1 0 -0.836106 -2.152424 0.229817 16 1 0 -0.428680 -1.313269 -1.265719 17 8 0 -2.395417 -0.080774 -0.139202 18 1 0 -2.878548 0.662021 0.247741 19 1 0 -1.009410 -0.009462 1.419953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2798917 2.2078255 1.5963383 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.9985611228 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.23D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000947 -0.001515 0.012336 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -311.090056744 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003523399 0.000773566 -0.001059697 2 6 -0.000435681 -0.000025688 0.001786763 3 6 -0.000407911 0.000161096 0.000265745 4 6 -0.000128208 -0.000552164 0.000580788 5 6 -0.000689336 0.000903655 0.000100317 6 6 -0.000893479 -0.000533757 -0.001508428 7 1 -0.000106921 -0.000580335 -0.000060943 8 1 0.000137569 -0.000198108 0.000216806 9 1 0.000090141 -0.000018006 -0.000270848 10 1 -0.001031181 0.000342786 -0.000226662 11 1 -0.000494842 0.000354131 -0.000164134 12 1 0.000249427 -0.000171246 0.000112809 13 1 -0.000084789 0.000241596 0.000140231 14 1 -0.000150119 0.000016669 -0.000341895 15 1 0.000199910 -0.000344198 -0.000166577 16 1 -0.000066499 -0.000313558 0.000361236 17 8 0.000958055 0.000105176 0.003862792 18 1 0.000682587 -0.000357492 -0.002875867 19 1 -0.001352120 0.000195878 -0.000752438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862792 RMS 0.000965773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002817936 RMS 0.000555818 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.21D-03 DEPred=-4.63D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1944D-01 Trust test= 9.09D-01 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00483 0.00578 0.01557 0.01831 Eigenvalues --- 0.01919 0.03627 0.03835 0.04023 0.04331 Eigenvalues --- 0.04758 0.04810 0.04943 0.05467 0.05647 Eigenvalues --- 0.05929 0.06157 0.07156 0.08027 0.08060 Eigenvalues --- 0.08141 0.08161 0.08279 0.08437 0.08772 Eigenvalues --- 0.12038 0.12101 0.14069 0.16023 0.16203 Eigenvalues --- 0.17586 0.21545 0.27453 0.27540 0.27730 Eigenvalues --- 0.28848 0.28891 0.28913 0.31155 0.31765 Eigenvalues --- 0.31905 0.31905 0.31926 0.31935 0.31963 Eigenvalues --- 0.31964 0.31969 0.31988 0.32300 0.44621 Eigenvalues --- 0.57381 RFO step: Lambda=-2.28444609D-04 EMin= 4.77192687D-03 Quartic linear search produced a step of -0.03708. Iteration 1 RMS(Cart)= 0.00810176 RMS(Int)= 0.00006799 Iteration 2 RMS(Cart)= 0.00006682 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88265 0.00164 0.00073 0.00387 0.00461 2.88726 R2 2.90473 -0.00072 -0.00006 -0.00330 -0.00335 2.90138 R3 2.69904 -0.00186 -0.00129 -0.00185 -0.00314 2.69591 R4 2.09007 -0.00018 0.00085 -0.00201 -0.00116 2.08891 R5 2.90843 -0.00117 -0.00025 -0.00333 -0.00358 2.90486 R6 2.07324 -0.00043 0.00135 -0.00361 -0.00226 2.07098 R7 2.07603 0.00040 0.00121 -0.00088 0.00033 2.07636 R8 2.90316 -0.00001 -0.00004 0.00104 0.00098 2.90414 R9 2.07875 0.00013 0.00113 -0.00154 -0.00042 2.07833 R10 2.07400 -0.00034 0.00134 -0.00332 -0.00198 2.07201 R11 2.90128 0.00093 0.00003 0.00336 0.00339 2.90467 R12 2.07531 -0.00051 0.00129 -0.00377 -0.00247 2.07283 R13 2.07851 0.00009 0.00113 -0.00168 -0.00055 2.07796 R14 2.90877 -0.00126 -0.00026 -0.00386 -0.00413 2.90464 R15 2.07895 0.00012 0.00112 -0.00157 -0.00045 2.07850 R16 2.07499 -0.00071 0.00131 -0.00437 -0.00306 2.07193 R17 2.07535 0.00052 0.00124 -0.00055 0.00069 2.07604 R18 2.07918 -0.00022 0.00113 -0.00261 -0.00148 2.07770 R19 1.82717 0.00282 -0.00173 0.00751 0.00578 1.83295 A1 1.93533 0.00086 0.00010 0.00286 0.00292 1.93825 A2 1.87700 -0.00038 0.00119 -0.00894 -0.00777 1.86923 A3 1.88142 0.00033 0.00139 0.01019 0.01152 1.89294 A4 1.95891 -0.00099 -0.00174 -0.00634 -0.00809 1.95082 A5 1.88563 0.00040 0.00110 0.00666 0.00773 1.89336 A6 1.92433 -0.00018 -0.00205 -0.00383 -0.00580 1.91853 A7 1.94683 -0.00047 -0.00056 -0.00042 -0.00096 1.94587 A8 1.90815 0.00023 0.00040 -0.00032 0.00008 1.90824 A9 1.88568 0.00021 0.00095 0.00029 0.00124 1.88692 A10 1.93634 -0.00001 -0.00065 0.00181 0.00116 1.93749 A11 1.92049 0.00014 -0.00037 -0.00099 -0.00137 1.91912 A12 1.86381 -0.00008 0.00029 -0.00040 -0.00009 1.86372 A13 1.94982 -0.00041 -0.00051 -0.00084 -0.00137 1.94845 A14 1.90821 -0.00003 0.00008 -0.00046 -0.00038 1.90783 A15 1.91761 0.00009 0.00003 -0.00094 -0.00090 1.91671 A16 1.90264 0.00017 0.00027 0.00199 0.00227 1.90491 A17 1.92641 0.00029 -0.00028 0.00134 0.00107 1.92747 A18 1.85668 -0.00009 0.00046 -0.00109 -0.00064 1.85604 A19 1.93970 0.00004 -0.00012 0.00313 0.00301 1.94271 A20 1.92854 -0.00032 -0.00038 -0.00382 -0.00418 1.92436 A21 1.90334 0.00022 0.00026 0.00197 0.00221 1.90555 A22 1.92650 0.00010 -0.00030 -0.00121 -0.00151 1.92500 A23 1.90400 -0.00005 0.00023 0.00093 0.00116 1.90516 A24 1.85973 0.00001 0.00034 -0.00109 -0.00075 1.85899 A25 1.93635 0.00070 -0.00006 0.00473 0.00466 1.94102 A26 1.90303 -0.00005 0.00028 0.00254 0.00282 1.90585 A27 1.92841 0.00017 -0.00035 0.00181 0.00147 1.92987 A28 1.90877 -0.00008 0.00007 0.00028 0.00032 1.90909 A29 1.92856 -0.00091 -0.00037 -0.00869 -0.00904 1.91952 A30 1.85680 0.00016 0.00046 -0.00079 -0.00035 1.85645 A31 1.95768 -0.00132 -0.00099 -0.00774 -0.00873 1.94896 A32 1.88034 0.00057 0.00123 0.00200 0.00324 1.88358 A33 1.91274 0.00052 0.00019 0.00319 0.00338 1.91612 A34 1.91953 0.00018 -0.00039 0.00218 0.00178 1.92131 A35 1.92685 0.00039 -0.00025 0.00109 0.00084 1.92769 A36 1.86378 -0.00028 0.00029 -0.00033 -0.00004 1.86374 A37 1.88406 -0.00127 -0.00032 -0.00708 -0.00740 1.87665 D1 0.95475 0.00092 0.00121 0.00804 0.00926 0.96401 D2 3.10283 0.00076 0.00029 0.00982 0.01013 3.11297 D3 -1.15822 0.00090 0.00140 0.00933 0.01074 -1.14747 D4 3.10248 -0.00001 -0.00011 -0.00394 -0.00403 3.09846 D5 -1.03262 -0.00018 -0.00103 -0.00215 -0.00315 -1.03577 D6 0.98952 -0.00004 0.00009 -0.00264 -0.00254 0.98697 D7 -1.10600 -0.00025 -0.00110 -0.00780 -0.00894 -1.11494 D8 1.04208 -0.00042 -0.00202 -0.00602 -0.00807 1.03401 D9 3.06422 -0.00028 -0.00091 -0.00651 -0.00746 3.05676 D10 -0.96055 -0.00041 -0.00107 -0.00735 -0.00843 -0.96897 D11 1.15441 -0.00062 -0.00137 -0.00809 -0.00946 1.14495 D12 -3.10719 -0.00036 -0.00021 -0.00570 -0.00591 -3.11310 D13 -3.06024 0.00015 -0.00147 0.00639 0.00491 -3.05533 D14 -0.94529 -0.00006 -0.00177 0.00565 0.00388 -0.94141 D15 1.07630 0.00019 -0.00061 0.00804 0.00743 1.08373 D16 1.09765 0.00073 0.00142 0.01067 0.01208 1.10973 D17 -3.07059 0.00052 0.00111 0.00993 0.01105 -3.05954 D18 -1.04899 0.00077 0.00227 0.01232 0.01460 -1.03439 D19 3.03366 0.00035 -0.00021 0.02878 0.02855 3.06221 D20 -1.11634 0.00054 -0.00040 0.02226 0.02194 -1.09440 D21 0.98671 0.00027 -0.00139 0.02384 0.02239 1.00910 D22 -0.96497 0.00015 -0.00063 0.00553 0.00489 -0.96008 D23 1.14259 0.00008 -0.00057 0.00718 0.00660 1.14919 D24 -3.10910 0.00000 0.00005 0.00505 0.00510 -3.10400 D25 -3.09690 0.00019 -0.00031 0.00496 0.00464 -3.09226 D26 -0.98934 0.00012 -0.00025 0.00661 0.00636 -0.98298 D27 1.04216 0.00004 0.00037 0.00448 0.00486 1.04701 D28 1.12758 0.00020 -0.00005 0.00496 0.00491 1.13249 D29 -3.04804 0.00013 0.00001 0.00661 0.00662 -3.04142 D30 -1.01654 0.00005 0.00063 0.00448 0.00512 -1.01142 D31 0.96021 -0.00010 0.00085 -0.01112 -0.01026 0.94994 D32 3.10517 -0.00016 0.00013 -0.01317 -0.01304 3.09213 D33 -1.13941 -0.00020 0.00047 -0.01551 -0.01504 -1.15445 D34 -1.15060 0.00009 0.00090 -0.01134 -0.01043 -1.16103 D35 0.99436 0.00002 0.00018 -0.01339 -0.01321 0.98115 D36 3.03297 -0.00002 0.00052 -0.01573 -0.01521 3.01776 D37 3.09931 -0.00006 0.00035 -0.01195 -0.01161 3.08770 D38 -1.03891 -0.00012 -0.00038 -0.01400 -0.01438 -1.05329 D39 0.99970 -0.00017 -0.00004 -0.01635 -0.01639 0.98331 D40 -0.95237 -0.00049 -0.00121 0.00454 0.00335 -0.94902 D41 1.15086 -0.00018 -0.00097 0.00950 0.00854 1.15940 D42 -3.09754 0.00007 -0.00046 0.01108 0.01063 -3.08690 D43 -3.09851 -0.00019 -0.00044 0.00810 0.00766 -3.09084 D44 -0.99528 0.00012 -0.00020 0.01305 0.01285 -0.98242 D45 1.03951 0.00037 0.00031 0.01463 0.01495 1.05446 D46 1.14685 -0.00022 -0.00081 0.00956 0.00875 1.15560 D47 -3.03310 0.00008 -0.00058 0.01451 0.01394 -3.01916 D48 -0.99832 0.00034 -0.00006 0.01609 0.01604 -0.98228 D49 0.96032 0.00009 0.00094 0.00085 0.00181 0.96213 D50 -1.13193 0.00011 0.00030 0.00190 0.00221 -1.12972 D51 3.09898 0.00011 0.00033 0.00031 0.00066 3.09964 D52 -1.13951 -0.00023 0.00059 -0.00547 -0.00488 -1.14438 D53 3.05143 -0.00021 -0.00005 -0.00443 -0.00447 3.04696 D54 0.99916 -0.00021 -0.00003 -0.00601 -0.00603 0.99313 D55 3.10540 0.00016 0.00020 0.00038 0.00058 3.10598 D56 1.01315 0.00017 -0.00044 0.00143 0.00099 1.01414 D57 -1.03912 0.00017 -0.00041 -0.00015 -0.00057 -1.03969 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.039426 0.001800 NO RMS Displacement 0.008109 0.001200 NO Predicted change in Energy=-1.214756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001864 0.001524 -0.007967 2 6 0 0.003599 0.007582 1.519892 3 6 0 1.434461 -0.007018 2.081457 4 6 0 2.247389 -1.189157 1.530579 5 6 0 2.239855 -1.204256 -0.006411 6 6 0 0.804391 -1.187258 -0.555722 7 1 0 0.280164 -2.109434 -0.269925 8 1 0 0.814003 -1.155072 -1.654681 9 1 0 2.783882 -0.324101 -0.379411 10 1 0 2.775772 -2.082346 -0.385727 11 1 0 3.277412 -1.149343 1.905611 12 1 0 1.815380 -2.129343 1.902813 13 1 0 1.939285 0.933099 1.815173 14 1 0 1.403555 -0.041072 3.176955 15 1 0 -0.550886 0.881642 1.879886 16 1 0 -0.544044 -0.880019 1.865622 17 8 0 -1.361491 -0.042902 -0.425709 18 1 0 -1.372940 0.026322 -1.393122 19 1 0 0.474107 0.936100 -0.362181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527872 0.000000 3 C 2.533397 1.537184 0.000000 4 C 2.971064 2.543008 1.536805 0.000000 5 C 2.542147 2.966310 2.537959 1.537083 0.000000 6 C 1.535346 2.525289 2.957139 2.536710 1.537071 7 H 2.145277 2.785981 3.358802 2.821116 2.174667 8 H 2.170012 3.476555 3.957489 3.493084 2.179969 9 H 2.825531 3.383391 2.824420 2.164303 1.099894 10 H 3.489954 3.960319 3.491862 2.179267 1.096416 11 H 3.964276 3.493581 2.175384 1.096897 2.176090 12 H 3.388291 2.827655 2.163626 1.099609 2.163586 13 H 2.818735 2.165792 1.099807 2.163306 2.824323 14 H 3.479983 2.169816 1.096463 2.177317 3.490877 15 H 2.155024 1.095915 2.184480 3.498652 3.961985 16 H 2.141371 1.098762 2.173292 2.828413 3.370420 17 O 1.426611 2.377264 3.755598 4.262039 3.807131 18 H 1.951758 3.221935 4.467137 4.809594 4.060736 19 H 1.105402 2.150749 2.789824 3.353176 2.797421 6 7 8 9 10 6 C 0.000000 7 H 1.098591 0.000000 8 H 1.099472 1.764465 0.000000 9 H 2.166682 3.077012 2.489428 0.000000 10 H 2.171733 2.498440 2.513687 1.758275 0.000000 11 H 3.489331 3.825994 4.329445 2.479096 2.524354 12 H 2.820287 2.660466 3.822005 3.066829 2.482333 13 H 3.377135 4.044419 4.203166 2.666475 3.825778 14 H 3.950395 4.173861 4.993323 3.825329 4.329259 15 H 3.471212 3.776092 4.301661 4.204630 4.998488 16 H 2.788473 2.598334 3.783183 4.052692 4.187522 17 O 2.453060 2.643834 2.734971 4.155158 4.612795 18 H 2.629599 2.925026 2.499365 4.292968 4.761632 19 H 2.157591 3.053097 2.481750 2.631248 3.795950 11 12 13 14 15 11 H 0.000000 12 H 1.760098 0.000000 13 H 2.476959 3.066200 0.000000 14 H 2.521095 2.480709 1.757972 0.000000 15 H 4.333755 3.829592 2.491544 2.520641 0.000000 16 H 3.831144 2.670033 3.075202 2.493306 1.761733 17 O 5.308360 4.457327 4.107220 4.541440 2.612973 18 H 5.821478 5.067097 4.699600 5.347810 3.481368 19 H 4.165390 4.040564 2.624429 3.787377 2.465855 16 17 18 19 16 H 0.000000 17 O 2.572777 0.000000 18 H 3.482518 0.969955 0.000000 19 H 3.049267 2.081322 2.302633 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.038287 -0.013085 0.320292 2 6 0 -0.321818 -1.269449 -0.172265 3 6 0 1.165133 -1.259055 0.217354 4 6 0 1.871829 0.012602 -0.277866 5 6 0 1.148211 1.278829 0.207593 6 6 0 -0.337470 1.255755 -0.185862 7 1 0 -0.438596 1.284425 -1.279413 8 1 0 -0.851950 2.145782 0.204009 9 1 0 1.234993 1.347911 1.301880 10 1 0 1.629223 2.176841 -0.197783 11 1 0 2.916963 0.020414 0.055025 12 1 0 1.894018 0.008723 -1.377244 13 1 0 1.254738 -1.318472 1.311893 14 1 0 1.660260 -2.152277 -0.181689 15 1 0 -0.826799 -2.155736 0.228386 16 1 0 -0.422759 -1.313823 -1.265480 17 8 0 -2.386664 -0.091875 -0.138937 18 1 0 -2.865939 0.665935 0.230971 19 1 0 -1.016425 -0.008300 1.425467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2678834 2.2188820 1.6004472 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1927775820 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000002 0.000149 -0.002321 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -311.090176674 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492553 -0.000770615 0.000027528 2 6 0.000634603 -0.000178343 0.000307227 3 6 -0.000182664 0.000091350 -0.000298288 4 6 -0.000261719 -0.000044927 -0.000138708 5 6 -0.000098829 0.000167911 0.000219880 6 6 -0.000124104 0.000480332 0.000256812 7 1 -0.000123867 -0.000107112 0.000095617 8 1 0.000124393 0.000031522 -0.000268752 9 1 0.000083499 0.000188057 -0.000029197 10 1 0.000337420 -0.000380326 0.000040057 11 1 0.000368504 0.000092775 -0.000024319 12 1 -0.000097752 -0.000169510 0.000017596 13 1 0.000179812 0.000188691 -0.000034906 14 1 0.000116805 -0.000134604 0.000366032 15 1 -0.000173977 0.000282430 -0.000046931 16 1 -0.000132857 -0.000205326 -0.000208679 17 8 -0.000913263 0.000915570 -0.000352921 18 1 -0.000090726 -0.000549996 -0.000097249 19 1 -0.000137830 0.000102119 0.000169201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915570 RMS 0.000302681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074104 RMS 0.000169742 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-04 DEPred=-1.21D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 8.4853D-01 2.5274D-01 Trust test= 9.87D-01 RLast= 8.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00476 0.00481 0.00573 0.01276 0.01834 Eigenvalues --- 0.01934 0.03637 0.03845 0.04056 0.04470 Eigenvalues --- 0.04760 0.04810 0.04910 0.05466 0.05593 Eigenvalues --- 0.05968 0.06143 0.07208 0.08043 0.08093 Eigenvalues --- 0.08129 0.08160 0.08310 0.08617 0.08800 Eigenvalues --- 0.12055 0.12163 0.14015 0.16047 0.16670 Eigenvalues --- 0.17649 0.22049 0.27351 0.27544 0.27715 Eigenvalues --- 0.28817 0.28892 0.29646 0.31669 0.31901 Eigenvalues --- 0.31905 0.31923 0.31934 0.31960 0.31964 Eigenvalues --- 0.31968 0.31988 0.32165 0.32481 0.46791 Eigenvalues --- 0.57343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.83790258D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99346 0.00654 Iteration 1 RMS(Cart)= 0.00338513 RMS(Int)= 0.00004210 Iteration 2 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88726 0.00017 -0.00003 0.00124 0.00121 2.88847 R2 2.90138 -0.00014 0.00002 -0.00097 -0.00095 2.90044 R3 2.69591 0.00107 0.00002 0.00205 0.00207 2.69797 R4 2.08891 -0.00002 0.00001 -0.00030 -0.00029 2.08862 R5 2.90486 0.00013 0.00002 -0.00006 -0.00003 2.90482 R6 2.07098 0.00030 0.00001 0.00051 0.00053 2.07151 R7 2.07636 0.00016 0.00000 0.00048 0.00047 2.07683 R8 2.90414 -0.00001 -0.00001 0.00013 0.00012 2.90426 R9 2.07833 0.00025 0.00000 0.00065 0.00065 2.07898 R10 2.07201 0.00037 0.00001 0.00077 0.00078 2.07279 R11 2.90467 -0.00023 -0.00002 -0.00033 -0.00035 2.90432 R12 2.07283 0.00034 0.00002 0.00061 0.00062 2.07346 R13 2.07796 0.00019 0.00000 0.00045 0.00045 2.07841 R14 2.90464 0.00032 0.00003 0.00052 0.00054 2.90519 R15 2.07850 0.00020 0.00000 0.00047 0.00048 2.07898 R16 2.07193 0.00046 0.00002 0.00089 0.00091 2.07284 R17 2.07604 0.00017 0.00000 0.00056 0.00055 2.07659 R18 2.07770 0.00027 0.00001 0.00055 0.00056 2.07826 R19 1.83295 0.00006 -0.00004 0.00106 0.00102 1.83397 A1 1.93825 -0.00023 -0.00002 -0.00014 -0.00016 1.93809 A2 1.86923 0.00016 0.00005 0.00028 0.00033 1.86956 A3 1.89294 -0.00003 -0.00008 0.00032 0.00024 1.89318 A4 1.95082 0.00021 0.00005 0.00124 0.00129 1.95212 A5 1.89336 0.00005 -0.00005 0.00066 0.00061 1.89396 A6 1.91853 -0.00016 0.00004 -0.00243 -0.00239 1.91614 A7 1.94587 0.00018 0.00001 0.00108 0.00108 1.94695 A8 1.90824 -0.00013 0.00000 -0.00122 -0.00123 1.90701 A9 1.88692 -0.00023 -0.00001 -0.00249 -0.00249 1.88442 A10 1.93749 -0.00001 -0.00001 0.00089 0.00089 1.93838 A11 1.91912 0.00010 0.00001 0.00085 0.00086 1.91998 A12 1.86372 0.00008 0.00000 0.00077 0.00077 1.86448 A13 1.94845 -0.00007 0.00001 -0.00045 -0.00044 1.94801 A14 1.90783 0.00004 0.00000 0.00090 0.00090 1.90874 A15 1.91671 0.00014 0.00001 0.00072 0.00072 1.91743 A16 1.90491 0.00001 -0.00001 0.00025 0.00024 1.90515 A17 1.92747 -0.00012 -0.00001 -0.00142 -0.00143 1.92604 A18 1.85604 0.00000 0.00000 0.00005 0.00005 1.85609 A19 1.94271 0.00003 -0.00002 0.00031 0.00029 1.94300 A20 1.92436 0.00002 0.00003 -0.00062 -0.00059 1.92377 A21 1.90555 0.00001 -0.00001 0.00088 0.00086 1.90641 A22 1.92500 -0.00008 0.00001 -0.00153 -0.00153 1.92347 A23 1.90516 -0.00004 -0.00001 0.00023 0.00022 1.90538 A24 1.85899 0.00005 0.00000 0.00079 0.00080 1.85979 A25 1.94102 -0.00002 -0.00003 0.00101 0.00098 1.94200 A26 1.90585 0.00003 -0.00002 -0.00004 -0.00006 1.90579 A27 1.92987 -0.00018 -0.00001 -0.00148 -0.00149 1.92839 A28 1.90909 -0.00002 0.00000 -0.00002 -0.00002 1.90907 A29 1.91952 0.00017 0.00006 0.00028 0.00034 1.91986 A30 1.85645 0.00002 0.00000 0.00021 0.00022 1.85667 A31 1.94896 0.00016 0.00006 -0.00050 -0.00044 1.94852 A32 1.88358 -0.00009 -0.00002 -0.00021 -0.00023 1.88335 A33 1.91612 -0.00001 -0.00002 0.00073 0.00071 1.91683 A34 1.92131 -0.00003 -0.00001 0.00054 0.00053 1.92185 A35 1.92769 -0.00011 -0.00001 -0.00101 -0.00101 1.92668 A36 1.86374 0.00006 0.00000 0.00051 0.00051 1.86425 A37 1.87665 0.00021 0.00005 0.00025 0.00030 1.87695 D1 0.96401 -0.00007 -0.00006 -0.00008 -0.00014 0.96387 D2 3.11297 -0.00005 -0.00007 0.00093 0.00086 3.11383 D3 -1.14747 -0.00016 -0.00007 -0.00018 -0.00025 -1.14772 D4 3.09846 0.00014 0.00003 0.00154 0.00157 3.10003 D5 -1.03577 0.00017 0.00002 0.00255 0.00257 -1.03320 D6 0.98697 0.00006 0.00002 0.00145 0.00147 0.98844 D7 -1.11494 0.00002 0.00006 -0.00100 -0.00094 -1.11589 D8 1.03401 0.00004 0.00005 0.00001 0.00006 1.03407 D9 3.05676 -0.00006 0.00005 -0.00110 -0.00105 3.05571 D10 -0.96897 0.00012 0.00006 0.00063 0.00068 -0.96829 D11 1.14495 0.00013 0.00006 0.00085 0.00092 1.14586 D12 -3.11310 0.00015 0.00004 0.00174 0.00178 -3.11132 D13 -3.05533 -0.00006 -0.00003 -0.00046 -0.00049 -3.05582 D14 -0.94141 -0.00005 -0.00003 -0.00023 -0.00026 -0.94167 D15 1.08373 -0.00002 -0.00005 0.00065 0.00060 1.08433 D16 1.10973 -0.00002 -0.00008 0.00134 0.00126 1.11099 D17 -3.05954 -0.00001 -0.00007 0.00157 0.00150 -3.05804 D18 -1.03439 0.00001 -0.00010 0.00245 0.00236 -1.03204 D19 3.06221 0.00032 -0.00019 0.02322 0.02303 3.08524 D20 -1.09440 0.00027 -0.00014 0.02399 0.02384 -1.07056 D21 1.00910 0.00036 -0.00015 0.02398 0.02384 1.03293 D22 -0.96008 -0.00002 -0.00003 0.00108 0.00104 -0.95904 D23 1.14919 -0.00002 -0.00004 0.00171 0.00166 1.15086 D24 -3.10400 0.00008 -0.00003 0.00269 0.00266 -3.10133 D25 -3.09226 0.00003 -0.00003 0.00126 0.00123 -3.09103 D26 -0.98298 0.00003 -0.00004 0.00189 0.00185 -0.98114 D27 1.04701 0.00013 -0.00003 0.00288 0.00284 1.04986 D28 1.13249 -0.00013 -0.00003 -0.00078 -0.00081 1.13168 D29 -3.04142 -0.00013 -0.00004 -0.00015 -0.00019 -3.04161 D30 -1.01142 -0.00003 -0.00003 0.00084 0.00081 -1.01062 D31 0.94994 -0.00002 0.00007 -0.00154 -0.00147 0.94847 D32 3.09213 -0.00008 0.00009 -0.00372 -0.00363 3.08850 D33 -1.15445 0.00000 0.00010 -0.00260 -0.00250 -1.15695 D34 -1.16103 -0.00003 0.00007 -0.00255 -0.00248 -1.16352 D35 0.98115 -0.00010 0.00009 -0.00473 -0.00464 0.97651 D36 3.01776 -0.00001 0.00010 -0.00361 -0.00351 3.01425 D37 3.08770 0.00003 0.00008 -0.00194 -0.00186 3.08584 D38 -1.05329 -0.00003 0.00009 -0.00412 -0.00402 -1.05732 D39 0.98331 0.00005 0.00011 -0.00300 -0.00289 0.98042 D40 -0.94902 0.00003 -0.00002 0.00039 0.00036 -0.94865 D41 1.15940 0.00002 -0.00006 0.00098 0.00093 1.16033 D42 -3.08690 -0.00005 -0.00007 0.00037 0.00030 -3.08661 D43 -3.09084 0.00003 -0.00005 0.00204 0.00199 -3.08885 D44 -0.98242 0.00002 -0.00008 0.00264 0.00255 -0.97987 D45 1.05446 -0.00005 -0.00010 0.00202 0.00192 1.05638 D46 1.15560 0.00003 -0.00006 0.00183 0.00177 1.15737 D47 -3.01916 0.00002 -0.00009 0.00242 0.00233 -3.01683 D48 -0.98228 -0.00004 -0.00010 0.00181 0.00170 -0.98058 D49 0.96213 0.00005 -0.00001 -0.00003 -0.00004 0.96209 D50 -1.12972 0.00007 -0.00001 0.00020 0.00018 -1.12953 D51 3.09964 0.00008 0.00000 -0.00015 -0.00015 3.09948 D52 -1.14438 0.00003 0.00003 -0.00061 -0.00058 -1.14496 D53 3.04696 0.00005 0.00003 -0.00039 -0.00036 3.04660 D54 0.99313 0.00006 0.00004 -0.00074 -0.00070 0.99243 D55 3.10598 -0.00008 0.00000 -0.00102 -0.00102 3.10496 D56 1.01414 -0.00006 -0.00001 -0.00080 -0.00080 1.01334 D57 -1.03969 -0.00005 0.00000 -0.00115 -0.00114 -1.04084 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.028925 0.001800 NO RMS Displacement 0.003384 0.001200 NO Predicted change in Energy=-1.637635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002212 0.003437 -0.008093 2 6 0 0.004602 0.008947 1.520409 3 6 0 1.435060 -0.007268 2.082906 4 6 0 2.247134 -1.189424 1.530631 5 6 0 2.238756 -1.203851 -0.006178 6 6 0 0.803278 -1.185516 -0.556211 7 1 0 0.277536 -2.107382 -0.271070 8 1 0 0.814512 -1.152714 -1.655434 9 1 0 2.783901 -0.324047 -0.379118 10 1 0 2.774385 -2.083018 -0.384801 11 1 0 3.278200 -1.148511 1.903642 12 1 0 1.816205 -2.130333 1.902999 13 1 0 1.941403 0.933141 1.819132 14 1 0 1.404182 -0.044425 3.178717 15 1 0 -0.550116 0.883467 1.879777 16 1 0 -0.544446 -0.879110 1.863528 17 8 0 -1.362337 -0.037371 -0.426047 18 1 0 -1.372957 0.011016 -1.395278 19 1 0 0.474249 0.937911 -0.362375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528513 0.000000 3 C 2.534846 1.537166 0.000000 4 C 2.971576 2.542666 1.536869 0.000000 5 C 2.541590 2.965264 2.538112 1.536899 0.000000 6 C 1.534845 2.525267 2.958439 2.537646 1.537359 7 H 2.144881 2.786169 3.360289 2.822780 2.175527 8 H 2.170311 3.477267 3.958828 3.493532 2.179710 9 H 2.825368 3.382838 2.825117 2.164287 1.100147 10 H 3.490006 3.959525 3.491720 2.178390 1.096899 11 H 3.964065 3.493283 2.175256 1.097227 2.175067 12 H 3.390547 2.829275 2.164496 1.099848 2.163763 13 H 2.821979 2.166696 1.100150 2.163790 2.826112 14 H 3.481891 2.170636 1.096875 2.176644 3.490607 15 H 2.154895 1.096194 2.185313 3.499055 3.961254 16 H 2.140255 1.099013 2.174093 2.828434 3.368602 17 O 1.427707 2.378941 3.757817 4.264282 3.808523 18 H 1.953313 3.224733 4.470242 4.806981 4.055857 19 H 1.105249 2.151376 2.792118 3.354422 2.797768 6 7 8 9 10 6 C 0.000000 7 H 1.098884 0.000000 8 H 1.099770 1.765275 0.000000 9 H 2.167109 3.077957 2.488808 0.000000 10 H 2.172592 2.499556 2.514175 1.759005 0.000000 11 H 3.489626 3.827896 4.328603 2.476907 2.522717 12 H 2.822484 2.663569 3.823816 3.067110 2.480801 13 H 3.380280 4.047490 4.206339 2.668826 3.827322 14 H 3.951311 4.174464 4.994500 3.826226 4.328045 15 H 3.470793 3.775755 4.301855 4.204327 4.998064 16 H 2.786644 2.596309 3.782159 4.051599 4.185573 17 O 2.454601 2.645401 2.737527 4.156403 4.615067 18 H 2.621396 2.911285 2.491379 4.292356 4.754628 19 H 2.157492 3.053004 2.481630 2.631979 3.796990 11 12 13 14 15 11 H 0.000000 12 H 1.761080 0.000000 13 H 2.475367 3.067178 0.000000 14 H 2.521263 2.479562 1.758611 0.000000 15 H 4.334225 3.831840 2.492752 2.523392 0.000000 16 H 3.832338 2.672038 3.076634 2.494709 1.762661 17 O 5.310054 4.461846 4.110648 4.544008 2.612369 18 H 5.818990 5.063078 4.708262 5.351355 3.487725 19 H 4.165349 4.043128 2.628981 3.790659 2.465671 16 17 18 19 16 H 0.000000 17 O 2.572864 0.000000 18 H 3.478301 0.970496 0.000000 19 H 3.048598 2.080451 2.310452 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.038356 -0.013573 0.320546 2 6 0 -0.320073 -1.269621 -0.172168 3 6 0 1.167080 -1.258841 0.216596 4 6 0 1.872218 0.014063 -0.277834 5 6 0 1.146983 1.279175 0.207538 6 6 0 -0.339087 1.255540 -0.185540 7 1 0 -0.441167 1.284267 -1.279295 8 1 0 -0.853063 2.145747 0.205425 9 1 0 1.234072 1.348576 1.302034 10 1 0 1.628233 2.177297 -0.198619 11 1 0 2.916814 0.023713 0.057775 12 1 0 1.896288 0.010972 -1.377415 13 1 0 1.258386 -1.320123 1.311237 14 1 0 1.663712 -2.150581 -0.185013 15 1 0 -0.825564 -2.155959 0.228489 16 1 0 -0.422588 -1.311939 -1.265570 17 8 0 -2.388347 -0.094733 -0.136930 18 1 0 -2.863519 0.674378 0.215974 19 1 0 -1.017415 -0.008942 1.425587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2678328 2.2172874 1.5994347 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1232634163 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000032 -0.000380 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -311.090202070 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044681 -0.000309399 -0.000093199 2 6 0.000132934 -0.000183931 -0.000068049 3 6 -0.000105255 0.000033549 -0.000135152 4 6 -0.000033662 0.000053413 -0.000099754 5 6 0.000050861 -0.000068882 0.000027866 6 6 -0.000083208 0.000255636 0.000170574 7 1 0.000030372 -0.000014799 0.000029405 8 1 0.000048875 0.000012326 -0.000101892 9 1 -0.000027370 0.000041944 0.000005262 10 1 0.000151782 -0.000101684 0.000010009 11 1 0.000142420 -0.000022230 0.000010493 12 1 -0.000045323 0.000015868 -0.000003750 13 1 0.000025392 -0.000014994 -0.000027074 14 1 0.000007570 -0.000015316 0.000103748 15 1 -0.000061058 0.000086710 0.000017367 16 1 -0.000012790 -0.000014427 -0.000036764 17 8 -0.000382614 0.000569232 -0.000392342 18 1 0.000044178 -0.000435897 0.000409027 19 1 0.000072212 0.000112882 0.000174225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569232 RMS 0.000159408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426721 RMS 0.000078928 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-05 DEPred=-1.64D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 8.4853D-01 1.3028D-01 Trust test= 1.55D+00 RLast= 4.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00421 0.00479 0.00514 0.00608 0.01843 Eigenvalues --- 0.01938 0.03655 0.03853 0.04100 0.04488 Eigenvalues --- 0.04758 0.04834 0.05010 0.05472 0.05637 Eigenvalues --- 0.05984 0.06293 0.07219 0.08093 0.08101 Eigenvalues --- 0.08113 0.08147 0.08364 0.08620 0.08806 Eigenvalues --- 0.12056 0.12222 0.14060 0.16082 0.16822 Eigenvalues --- 0.18017 0.22012 0.27389 0.27624 0.27854 Eigenvalues --- 0.28856 0.29168 0.29676 0.31569 0.31894 Eigenvalues --- 0.31905 0.31921 0.31930 0.31948 0.31963 Eigenvalues --- 0.31964 0.31988 0.32179 0.33062 0.46757 Eigenvalues --- 0.60572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.47699153D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15966 -1.12298 -0.03668 Iteration 1 RMS(Cart)= 0.00694614 RMS(Int)= 0.00019511 Iteration 2 RMS(Cart)= 0.00019122 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88847 -0.00012 0.00157 -0.00097 0.00060 2.88907 R2 2.90044 -0.00004 -0.00122 -0.00016 -0.00138 2.89906 R3 2.69797 0.00031 0.00228 -0.00009 0.00219 2.70017 R4 2.08862 0.00007 -0.00038 0.00040 0.00003 2.08865 R5 2.90482 -0.00001 -0.00017 -0.00074 -0.00092 2.90391 R6 2.07151 0.00011 0.00053 -0.00007 0.00046 2.07197 R7 2.07683 0.00000 0.00056 -0.00030 0.00027 2.07710 R8 2.90426 0.00001 0.00018 0.00010 0.00027 2.90453 R9 2.07898 0.00000 0.00074 -0.00051 0.00023 2.07921 R10 2.07279 0.00010 0.00083 -0.00018 0.00065 2.07344 R11 2.90432 -0.00011 -0.00028 -0.00002 -0.00030 2.90402 R12 2.07346 0.00013 0.00063 0.00003 0.00066 2.07412 R13 2.07841 0.00001 0.00051 -0.00039 0.00011 2.07853 R14 2.90519 0.00012 0.00048 0.00004 0.00052 2.90571 R15 2.07898 0.00001 0.00054 -0.00035 0.00019 2.07916 R16 2.07284 0.00015 0.00094 -0.00010 0.00084 2.07368 R17 2.07659 0.00001 0.00067 -0.00027 0.00039 2.07698 R18 2.07826 0.00010 0.00060 0.00003 0.00063 2.07889 R19 1.83397 -0.00043 0.00140 -0.00102 0.00038 1.83435 A1 1.93809 -0.00006 -0.00008 -0.00041 -0.00049 1.93760 A2 1.86956 -0.00005 0.00010 -0.00171 -0.00162 1.86795 A3 1.89318 -0.00002 0.00070 -0.00057 0.00012 1.89330 A4 1.95212 0.00013 0.00120 0.00064 0.00185 1.95396 A5 1.89396 -0.00002 0.00099 0.00013 0.00111 1.89508 A6 1.91614 0.00001 -0.00298 0.00192 -0.00107 1.91508 A7 1.94695 0.00002 0.00122 -0.00107 0.00015 1.94710 A8 1.90701 -0.00003 -0.00142 0.00021 -0.00121 1.90580 A9 1.88442 -0.00003 -0.00285 0.00110 -0.00175 1.88268 A10 1.93838 0.00000 0.00107 -0.00013 0.00094 1.93932 A11 1.91998 0.00002 0.00095 0.00014 0.00109 1.92107 A12 1.86448 0.00001 0.00089 -0.00017 0.00071 1.86520 A13 1.94801 0.00004 -0.00056 0.00008 -0.00048 1.94753 A14 1.90874 0.00001 0.00103 -0.00020 0.00084 1.90958 A15 1.91743 -0.00001 0.00081 -0.00042 0.00038 1.91782 A16 1.90515 -0.00003 0.00036 -0.00042 -0.00006 1.90509 A17 1.92604 -0.00003 -0.00162 0.00076 -0.00086 1.92518 A18 1.85609 0.00002 0.00004 0.00019 0.00023 1.85632 A19 1.94300 0.00000 0.00045 0.00002 0.00047 1.94347 A20 1.92377 0.00005 -0.00084 0.00103 0.00019 1.92396 A21 1.90641 -0.00004 0.00108 -0.00118 -0.00010 1.90631 A22 1.92347 -0.00003 -0.00182 0.00055 -0.00127 1.92220 A23 1.90538 0.00001 0.00030 -0.00030 0.00000 1.90538 A24 1.85979 0.00001 0.00090 -0.00017 0.00073 1.86051 A25 1.94200 -0.00008 0.00131 -0.00056 0.00075 1.94274 A26 1.90579 0.00002 0.00004 -0.00017 -0.00013 1.90566 A27 1.92839 -0.00003 -0.00167 0.00064 -0.00103 1.92736 A28 1.90907 -0.00001 -0.00001 -0.00079 -0.00080 1.90827 A29 1.91986 0.00011 0.00006 0.00082 0.00088 1.92073 A30 1.85667 -0.00001 0.00024 0.00007 0.00031 1.85697 A31 1.94852 0.00011 -0.00083 0.00034 -0.00049 1.94803 A32 1.88335 -0.00002 -0.00015 0.00065 0.00050 1.88385 A33 1.91683 -0.00001 0.00094 0.00018 0.00113 1.91795 A34 1.92185 -0.00005 0.00068 -0.00079 -0.00011 1.92174 A35 1.92668 -0.00007 -0.00114 -0.00045 -0.00159 1.92509 A36 1.86425 0.00003 0.00059 0.00007 0.00067 1.86492 A37 1.87695 -0.00005 0.00008 -0.00199 -0.00192 1.87504 D1 0.96387 -0.00005 0.00017 0.00210 0.00227 0.96614 D2 3.11383 -0.00005 0.00137 0.00135 0.00272 3.11654 D3 -1.14772 -0.00007 0.00011 0.00187 0.00198 -1.14574 D4 3.10003 0.00005 0.00167 0.00152 0.00320 3.10322 D5 -1.03320 0.00005 0.00287 0.00078 0.00364 -1.02956 D6 0.98844 0.00003 0.00161 0.00129 0.00290 0.99134 D7 -1.11589 0.00002 -0.00142 0.00255 0.00112 -1.11477 D8 1.03407 0.00002 -0.00023 0.00180 0.00157 1.03564 D9 3.05571 0.00000 -0.00149 0.00232 0.00083 3.05654 D10 -0.96829 0.00001 0.00048 -0.00137 -0.00089 -0.96918 D11 1.14586 0.00001 0.00072 -0.00172 -0.00100 1.14486 D12 -3.11132 0.00003 0.00184 -0.00116 0.00068 -3.11064 D13 -3.05582 0.00002 -0.00039 0.00065 0.00025 -3.05557 D14 -0.94167 0.00002 -0.00016 0.00031 0.00015 -0.94152 D15 1.08433 0.00004 0.00097 0.00086 0.00183 1.08616 D16 1.11099 -0.00006 0.00191 -0.00225 -0.00034 1.11066 D17 -3.05804 -0.00007 0.00214 -0.00259 -0.00044 -3.05848 D18 -1.03204 -0.00004 0.00327 -0.00204 0.00124 -1.03080 D19 3.08524 0.00023 0.02775 0.02338 0.05113 3.13637 D20 -1.07056 0.00021 0.02845 0.02213 0.05058 -1.01998 D21 1.03293 0.00028 0.02846 0.02401 0.05247 1.08540 D22 -0.95904 -0.00001 0.00139 -0.00201 -0.00062 -0.95966 D23 1.15086 -0.00002 0.00217 -0.00261 -0.00044 1.15042 D24 -3.10133 0.00000 0.00327 -0.00273 0.00054 -3.10079 D25 -3.09103 0.00000 0.00159 -0.00143 0.00016 -3.09087 D26 -0.98114 0.00000 0.00238 -0.00204 0.00034 -0.98080 D27 1.04986 0.00002 0.00348 -0.00216 0.00132 1.05118 D28 1.13168 -0.00002 -0.00076 -0.00123 -0.00199 1.12969 D29 -3.04161 -0.00002 0.00002 -0.00184 -0.00181 -3.04342 D30 -1.01062 -0.00001 0.00112 -0.00195 -0.00083 -1.01145 D31 0.94847 0.00001 -0.00208 0.00073 -0.00136 0.94711 D32 3.08850 0.00001 -0.00469 0.00217 -0.00252 3.08598 D33 -1.15695 0.00002 -0.00345 0.00186 -0.00159 -1.15854 D34 -1.16352 -0.00001 -0.00326 0.00120 -0.00206 -1.16558 D35 0.97651 -0.00001 -0.00587 0.00265 -0.00322 0.97329 D36 3.01425 0.00000 -0.00463 0.00234 -0.00229 3.01196 D37 3.08584 0.00001 -0.00259 0.00078 -0.00181 3.08403 D38 -1.05732 0.00000 -0.00519 0.00222 -0.00297 -1.06029 D39 0.98042 0.00002 -0.00395 0.00191 -0.00204 0.97838 D40 -0.94865 0.00007 0.00054 0.00114 0.00168 -0.94697 D41 1.16033 0.00001 0.00139 -0.00032 0.00107 1.16140 D42 -3.08661 0.00000 0.00073 0.00003 0.00077 -3.08584 D43 -3.08885 0.00003 0.00259 -0.00058 0.00201 -3.08685 D44 -0.97987 -0.00003 0.00343 -0.00204 0.00139 -0.97848 D45 1.05638 -0.00004 0.00278 -0.00169 0.00109 1.05747 D46 1.15737 0.00003 0.00237 -0.00052 0.00186 1.15923 D47 -3.01683 -0.00003 0.00322 -0.00198 0.00124 -3.01559 D48 -0.98058 -0.00004 0.00256 -0.00162 0.00094 -0.97964 D49 0.96209 0.00000 0.00002 -0.00059 -0.00057 0.96152 D50 -1.12953 -0.00002 0.00030 -0.00111 -0.00081 -1.13034 D51 3.09948 0.00001 -0.00015 -0.00044 -0.00059 3.09889 D52 -1.14496 0.00002 -0.00085 0.00050 -0.00035 -1.14531 D53 3.04660 0.00001 -0.00058 -0.00001 -0.00059 3.04601 D54 0.99243 0.00004 -0.00103 0.00066 -0.00037 0.99206 D55 3.10496 -0.00002 -0.00117 0.00041 -0.00075 3.10420 D56 1.01334 -0.00004 -0.00089 -0.00010 -0.00100 1.01234 D57 -1.04084 -0.00001 -0.00134 0.00057 -0.00078 -1.04161 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.064125 0.001800 NO RMS Displacement 0.006952 0.001200 NO Predicted change in Energy=-1.962009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004021 0.008548 -0.007875 2 6 0 0.005658 0.010837 1.520953 3 6 0 1.435291 -0.007533 2.084161 4 6 0 2.246134 -1.189907 1.530144 5 6 0 2.237114 -1.203443 -0.006511 6 6 0 0.801619 -1.181268 -0.557133 7 1 0 0.273774 -2.102576 -0.273277 8 1 0 0.815076 -1.147273 -1.656626 9 1 0 2.783813 -0.324316 -0.379068 10 1 0 2.771652 -2.083907 -0.384950 11 1 0 3.278174 -1.149667 1.901557 12 1 0 1.814760 -2.130818 1.902169 13 1 0 1.943413 0.932707 1.822711 14 1 0 1.404090 -0.047545 3.180204 15 1 0 -0.549388 0.885289 1.880723 16 1 0 -0.544810 -0.878021 1.860148 17 8 0 -1.362248 -0.026127 -0.424727 18 1 0 -1.370293 -0.022917 -1.395383 19 1 0 0.477908 0.942886 -0.360088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528831 0.000000 3 C 2.534838 1.536681 0.000000 4 C 2.971341 2.541969 1.537013 0.000000 5 C 2.540792 2.964290 2.538509 1.536742 0.000000 6 C 1.534115 2.524503 2.958991 2.538391 1.537635 7 H 2.144773 2.785258 3.360928 2.824092 2.175846 8 H 2.170741 3.477555 3.959440 3.493602 2.179043 9 H 2.824150 3.382389 2.826015 2.164125 1.100246 10 H 3.490034 3.958679 3.491948 2.177841 1.097344 11 H 3.963265 3.492991 2.175783 1.097576 2.174264 12 H 3.391745 2.829287 2.164592 1.099909 2.163670 13 H 2.822473 2.166978 1.100271 2.163961 2.827623 14 H 3.482411 2.170744 1.097217 2.176402 3.490728 15 H 2.154470 1.096438 2.185743 3.499185 3.960940 16 H 2.139330 1.099153 2.174565 2.827639 3.365920 17 O 1.428867 2.378698 3.757803 4.265715 3.810037 18 H 1.953179 3.224810 4.469761 4.795740 4.041780 19 H 1.105264 2.151755 2.791815 3.353865 2.797597 6 7 8 9 10 6 C 0.000000 7 H 1.099092 0.000000 8 H 1.100101 1.766145 0.000000 9 H 2.166833 3.077937 2.487034 0.000000 10 H 2.173806 2.500442 2.514485 1.759643 0.000000 11 H 3.489911 3.829407 4.327531 2.475247 2.521405 12 H 2.824228 2.666083 3.825147 3.067011 2.479668 13 H 3.381752 4.048926 4.207761 2.670994 3.828800 14 H 3.951707 4.174601 4.995125 3.827356 4.327507 15 H 3.469730 3.774208 4.301850 4.204763 4.997870 16 H 2.783537 2.592511 3.780144 4.049742 4.182528 17 O 2.456462 2.647857 2.741402 4.157021 4.617918 18 H 2.600316 2.878725 2.471490 4.287229 4.735437 19 H 2.157695 3.053530 2.482632 2.631228 3.797809 11 12 13 14 15 11 H 0.000000 12 H 1.761885 0.000000 13 H 2.474689 3.067255 0.000000 14 H 2.522262 2.478316 1.759134 0.000000 15 H 4.334941 3.832305 2.493927 2.524858 0.000000 16 H 3.832847 2.671860 3.077563 2.496087 1.763437 17 O 5.311069 4.465148 4.110685 4.544074 2.608930 18 H 5.809271 5.045954 4.716990 5.351056 3.497369 19 H 4.163569 4.043839 2.629149 3.791099 2.465743 16 17 18 19 16 H 0.000000 17 O 2.571883 0.000000 18 H 3.465704 0.970695 0.000000 19 H 3.048131 2.080706 2.328188 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.037790 -0.013611 0.322251 2 6 0 -0.319394 -1.269095 -0.172713 3 6 0 1.167371 -1.259124 0.215642 4 6 0 1.872174 0.014483 -0.277908 5 6 0 1.146417 1.279285 0.206993 6 6 0 -0.340317 1.255293 -0.184627 7 1 0 -0.443435 1.284244 -1.278488 8 1 0 -0.852756 2.146194 0.207704 9 1 0 1.233742 1.349089 1.301545 10 1 0 1.628247 2.177220 -0.200090 11 1 0 2.916560 0.025391 0.059451 12 1 0 1.897179 0.011564 -1.377529 13 1 0 1.259814 -1.321764 1.310231 14 1 0 1.664465 -2.150118 -0.187981 15 1 0 -0.826067 -2.155531 0.226900 16 1 0 -0.423333 -1.308160 -1.266244 17 8 0 -2.389586 -0.098231 -0.132885 18 1 0 -2.852747 0.694415 0.182462 19 1 0 -1.015751 -0.010077 1.427290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2679700 2.2173059 1.5992374 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1143613277 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000083 -0.000090 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -311.090225158 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000764647 -0.000000126 0.000187902 2 6 -0.000178095 -0.000053058 -0.000363723 3 6 0.000141858 -0.000044241 0.000140202 4 6 0.000118445 0.000105012 -0.000013168 5 6 0.000161570 -0.000132874 -0.000099684 6 6 0.000084186 -0.000069214 -0.000004430 7 1 0.000079345 0.000061654 -0.000021551 8 1 -0.000053530 0.000006597 0.000035749 9 1 -0.000037154 -0.000050939 0.000019918 10 1 -0.000068842 0.000148475 -0.000011073 11 1 -0.000108825 -0.000079077 0.000035571 12 1 0.000014111 0.000052047 0.000002889 13 1 -0.000071337 -0.000073182 -0.000009232 14 1 -0.000006922 0.000059252 -0.000110892 15 1 0.000043625 -0.000074974 0.000089268 16 1 0.000076034 0.000124061 0.000087230 17 8 0.000505815 0.000120581 -0.000522699 18 1 -0.000088313 -0.000135340 0.000488082 19 1 0.000152676 0.000035349 0.000069640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764647 RMS 0.000182367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484063 RMS 0.000078711 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.31D-05 DEPred=-1.96D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 8.4853D-01 2.7014D-01 Trust test= 1.18D+00 RLast= 9.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00347 0.00479 0.00492 0.00600 0.01852 Eigenvalues --- 0.01951 0.03656 0.03851 0.04101 0.04536 Eigenvalues --- 0.04759 0.04841 0.05017 0.05472 0.05657 Eigenvalues --- 0.05978 0.06234 0.07219 0.08096 0.08106 Eigenvalues --- 0.08138 0.08146 0.08452 0.08672 0.09038 Eigenvalues --- 0.12059 0.12316 0.14198 0.16149 0.17033 Eigenvalues --- 0.17840 0.22064 0.27462 0.27652 0.27847 Eigenvalues --- 0.28876 0.29114 0.29677 0.31544 0.31894 Eigenvalues --- 0.31905 0.31920 0.31931 0.31957 0.31964 Eigenvalues --- 0.31981 0.31993 0.32163 0.33228 0.48486 Eigenvalues --- 0.62043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.40113396D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31459 -0.52543 0.17741 0.03343 Iteration 1 RMS(Cart)= 0.00249158 RMS(Int)= 0.00002211 Iteration 2 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88907 -0.00016 -0.00022 0.00002 -0.00020 2.88888 R2 2.89906 0.00009 -0.00012 0.00017 0.00005 2.89911 R3 2.70017 -0.00039 0.00036 -0.00087 -0.00051 2.69965 R4 2.08865 0.00008 0.00011 0.00009 0.00020 2.08885 R5 2.90391 0.00010 -0.00016 0.00040 0.00024 2.90415 R6 2.07197 -0.00005 0.00011 -0.00020 -0.00009 2.07188 R7 2.07710 -0.00011 -0.00003 -0.00027 -0.00029 2.07680 R8 2.90453 0.00000 0.00003 -0.00005 -0.00003 2.90451 R9 2.07921 -0.00009 -0.00005 -0.00014 -0.00020 2.07901 R10 2.07344 -0.00011 0.00011 -0.00035 -0.00025 2.07319 R11 2.90402 0.00003 -0.00013 0.00024 0.00010 2.90412 R12 2.07412 -0.00010 0.00016 -0.00039 -0.00024 2.07388 R13 2.07853 -0.00004 -0.00004 -0.00002 -0.00006 2.07847 R14 2.90571 0.00001 0.00019 -0.00010 0.00009 2.90580 R15 2.07916 -0.00007 -0.00003 -0.00012 -0.00015 2.07902 R16 2.07368 -0.00015 0.00018 -0.00054 -0.00037 2.07331 R17 2.07698 -0.00010 -0.00002 -0.00016 -0.00017 2.07681 R18 2.07889 -0.00004 0.00013 -0.00011 0.00002 2.07890 R19 1.83435 -0.00048 -0.00029 -0.00026 -0.00055 1.83379 A1 1.93760 0.00000 -0.00022 0.00021 -0.00001 1.93759 A2 1.86795 0.00008 -0.00032 0.00164 0.00132 1.86927 A3 1.89330 -0.00003 -0.00040 -0.00038 -0.00077 1.89253 A4 1.95396 -0.00004 0.00058 -0.00036 0.00022 1.95418 A5 1.89508 -0.00005 -0.00004 -0.00086 -0.00089 1.89419 A6 1.91508 0.00004 0.00036 -0.00024 0.00012 1.91520 A7 1.94710 -0.00001 -0.00015 -0.00017 -0.00032 1.94678 A8 1.90580 0.00005 -0.00012 0.00070 0.00058 1.90638 A9 1.88268 0.00009 -0.00007 0.00086 0.00080 1.88347 A10 1.93932 -0.00003 0.00007 -0.00051 -0.00044 1.93888 A11 1.92107 -0.00007 0.00021 -0.00042 -0.00021 1.92086 A12 1.86520 -0.00003 0.00007 -0.00044 -0.00037 1.86483 A13 1.94753 0.00004 -0.00001 -0.00013 -0.00014 1.94739 A14 1.90958 -0.00001 0.00009 -0.00035 -0.00027 1.90931 A15 1.91782 -0.00005 0.00000 0.00020 0.00020 1.91802 A16 1.90509 0.00000 -0.00015 0.00010 -0.00005 1.90504 A17 1.92518 0.00002 0.00000 0.00033 0.00032 1.92550 A18 1.85632 0.00000 0.00008 -0.00015 -0.00007 1.85626 A19 1.94347 -0.00003 -0.00001 -0.00022 -0.00023 1.94324 A20 1.92396 0.00002 0.00033 0.00005 0.00037 1.92433 A21 1.90631 -0.00002 -0.00029 -0.00004 -0.00033 1.90598 A22 1.92220 0.00003 -0.00003 0.00059 0.00056 1.92276 A23 1.90538 0.00003 -0.00008 0.00006 -0.00003 1.90535 A24 1.86051 -0.00003 0.00008 -0.00044 -0.00036 1.86015 A25 1.94274 -0.00004 -0.00013 -0.00035 -0.00048 1.94227 A26 1.90566 -0.00001 -0.00012 0.00025 0.00013 1.90579 A27 1.92736 0.00007 -0.00006 0.00056 0.00050 1.92786 A28 1.90827 0.00002 -0.00026 0.00030 0.00004 1.90831 A29 1.92073 -0.00002 0.00051 -0.00065 -0.00015 1.92059 A30 1.85697 -0.00002 0.00006 -0.00009 -0.00002 1.85695 A31 1.94803 0.00006 0.00023 -0.00013 0.00010 1.94813 A32 1.88385 0.00000 0.00010 0.00016 0.00026 1.88411 A33 1.91795 -0.00004 0.00009 -0.00019 -0.00010 1.91786 A34 1.92174 -0.00001 -0.00021 -0.00005 -0.00026 1.92148 A35 1.92509 -0.00001 -0.00032 0.00032 0.00000 1.92509 A36 1.86492 0.00000 0.00010 -0.00011 -0.00001 1.86491 A37 1.87504 0.00017 -0.00042 0.00142 0.00100 1.87604 D1 0.96614 -0.00006 0.00044 -0.00034 0.00009 0.96623 D2 3.11654 -0.00006 0.00034 -0.00061 -0.00028 3.11627 D3 -1.14574 -0.00002 0.00031 -0.00029 0.00002 -1.14572 D4 3.10322 -0.00005 0.00081 0.00041 0.00122 3.10444 D5 -1.02956 -0.00006 0.00071 0.00014 0.00085 -1.02871 D6 0.99134 -0.00002 0.00069 0.00046 0.00115 0.99249 D7 -1.11477 0.00003 0.00085 0.00082 0.00167 -1.11310 D8 1.03564 0.00002 0.00075 0.00055 0.00130 1.03694 D9 3.05654 0.00006 0.00073 0.00087 0.00160 3.05815 D10 -0.96918 0.00001 -0.00014 -0.00008 -0.00023 -0.96941 D11 1.14486 0.00003 -0.00019 -0.00012 -0.00031 1.14455 D12 -3.11064 0.00001 0.00004 -0.00027 -0.00023 -3.11087 D13 -3.05557 -0.00007 0.00002 -0.00207 -0.00205 -3.05762 D14 -0.94152 -0.00005 -0.00003 -0.00211 -0.00213 -0.94366 D15 1.08616 -0.00007 0.00020 -0.00225 -0.00205 1.08411 D16 1.11066 -0.00006 -0.00078 -0.00096 -0.00174 1.10892 D17 -3.05848 -0.00004 -0.00083 -0.00100 -0.00182 -3.06031 D18 -1.03080 -0.00006 -0.00060 -0.00114 -0.00174 -1.03254 D19 3.13637 0.00007 0.01028 0.00671 0.01699 -3.12982 D20 -1.01998 0.00010 0.01015 0.00784 0.01799 -1.00199 D21 1.08540 0.00004 0.01073 0.00637 0.01710 1.10250 D22 -0.95966 -0.00002 -0.00058 -0.00002 -0.00059 -0.96025 D23 1.15042 0.00000 -0.00071 -0.00021 -0.00093 1.14949 D24 -3.10079 -0.00003 -0.00056 -0.00049 -0.00105 -3.10184 D25 -3.09087 -0.00005 -0.00036 -0.00044 -0.00080 -3.09167 D26 -0.98080 -0.00004 -0.00050 -0.00064 -0.00113 -0.98193 D27 1.05118 -0.00007 -0.00035 -0.00091 -0.00125 1.04992 D28 1.12969 0.00004 -0.00062 0.00068 0.00006 1.12975 D29 -3.04342 0.00006 -0.00075 0.00048 -0.00027 -3.04370 D30 -1.01145 0.00003 -0.00060 0.00021 -0.00039 -1.01184 D31 0.94711 0.00002 0.00023 0.00081 0.00104 0.94815 D32 3.08598 0.00005 0.00041 0.00145 0.00185 3.08783 D33 -1.15854 0.00001 0.00053 0.00091 0.00144 -1.15710 D34 -1.16558 0.00001 0.00022 0.00127 0.00150 -1.16408 D35 0.97329 0.00005 0.00041 0.00191 0.00231 0.97560 D36 3.01196 0.00001 0.00053 0.00137 0.00190 3.01386 D37 3.08403 0.00000 0.00021 0.00121 0.00142 3.08546 D38 -1.06029 0.00004 0.00039 0.00184 0.00224 -1.05805 D39 0.97838 0.00000 0.00052 0.00131 0.00183 0.98020 D40 -0.94697 0.00002 0.00034 -0.00109 -0.00075 -0.94772 D41 1.16140 0.00000 -0.00014 -0.00077 -0.00092 1.16048 D42 -3.08584 0.00002 -0.00018 -0.00041 -0.00058 -3.08642 D43 -3.08685 -0.00001 -0.00004 -0.00141 -0.00146 -3.08831 D44 -0.97848 -0.00002 -0.00053 -0.00110 -0.00163 -0.98011 D45 1.05747 -0.00001 -0.00056 -0.00073 -0.00129 1.05618 D46 1.15923 -0.00001 -0.00008 -0.00125 -0.00133 1.15790 D47 -3.01559 -0.00002 -0.00057 -0.00093 -0.00150 -3.01709 D48 -0.97964 -0.00001 -0.00060 -0.00056 -0.00116 -0.98080 D49 0.96152 -0.00002 -0.00023 0.00060 0.00037 0.96189 D50 -1.13034 -0.00005 -0.00037 0.00052 0.00015 -1.13019 D51 3.09889 -0.00004 -0.00018 0.00049 0.00032 3.09921 D52 -1.14531 0.00001 0.00018 0.00031 0.00048 -1.14483 D53 3.04601 -0.00002 0.00004 0.00023 0.00027 3.04628 D54 0.99206 -0.00001 0.00023 0.00020 0.00043 0.99249 D55 3.10420 0.00003 -0.00004 0.00061 0.00057 3.10477 D56 1.01234 0.00000 -0.00018 0.00053 0.00035 1.01269 D57 -1.04161 0.00001 0.00002 0.00051 0.00052 -1.04109 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.022181 0.001800 NO RMS Displacement 0.002489 0.001200 NO Predicted change in Energy=-2.860382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003973 0.009857 -0.007300 2 6 0 0.005613 0.011356 1.521426 3 6 0 1.435540 -0.007588 2.084213 4 6 0 2.245536 -1.190366 1.529857 5 6 0 2.236905 -1.202740 -0.006865 6 6 0 0.801246 -1.179928 -0.557167 7 1 0 0.273554 -2.101319 -0.273654 8 1 0 0.814460 -1.145423 -1.656655 9 1 0 2.783615 -0.323425 -0.378726 10 1 0 2.771066 -2.082774 -0.386274 11 1 0 3.277214 -1.152067 1.902110 12 1 0 1.812683 -2.130901 1.901023 13 1 0 1.943788 0.932296 1.822161 14 1 0 1.404902 -0.047079 3.180161 15 1 0 -0.548807 0.885720 1.882227 16 1 0 -0.544866 -0.877178 1.860947 17 8 0 -1.361532 -0.022659 -0.425896 18 1 0 -1.368902 -0.034655 -1.396196 19 1 0 0.479771 0.943821 -0.358259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528727 0.000000 3 C 2.534584 1.536809 0.000000 4 C 2.971194 2.541941 1.536999 0.000000 5 C 2.540941 2.964518 2.538342 1.536796 0.000000 6 C 1.534140 2.524428 2.958648 2.538060 1.537683 7 H 2.144920 2.785230 3.360575 2.823332 2.175631 8 H 2.170699 3.477437 3.959104 3.493402 2.179092 9 H 2.824084 3.382300 2.825443 2.164210 1.100167 10 H 3.489918 3.958842 3.491895 2.178103 1.097150 11 H 3.963587 3.493115 2.175950 1.097451 2.174625 12 H 3.390571 2.828226 2.164314 1.099878 2.163673 13 H 2.821472 2.166817 1.100167 2.163836 2.826593 14 H 3.482205 2.170905 1.097087 2.176527 3.490689 15 H 2.154766 1.096390 2.185505 3.498950 3.961127 16 H 2.139720 1.098998 2.174407 2.827375 3.366447 17 O 1.428594 2.379559 3.758255 4.266081 3.810108 18 H 1.953407 3.225511 4.469773 4.791828 4.036894 19 H 1.105371 2.151169 2.790043 3.352262 2.796199 6 7 8 9 10 6 C 0.000000 7 H 1.099000 0.000000 8 H 1.100109 1.766071 0.000000 9 H 2.166847 3.077720 2.487239 0.000000 10 H 2.173597 2.500119 2.514120 1.759410 0.000000 11 H 3.489876 3.828447 4.327818 2.476388 2.521726 12 H 2.823127 2.664398 3.824224 3.067072 2.480432 13 H 3.380546 4.047832 4.206478 2.669466 3.827822 14 H 3.951628 4.174769 4.994974 3.826603 4.327807 15 H 3.469897 3.774455 4.302061 4.204638 4.997961 16 H 2.784053 2.593233 3.780641 4.049885 4.183165 17 O 2.456443 2.649058 2.740494 4.156312 4.617792 18 H 2.593292 2.868599 2.463476 4.285095 4.728009 19 H 2.157133 3.053288 2.482497 2.629455 3.796195 11 12 13 14 15 11 H 0.000000 12 H 1.761525 0.000000 13 H 2.475679 3.067015 0.000000 14 H 2.521897 2.478869 1.758903 0.000000 15 H 4.334906 3.831056 2.493753 2.524228 0.000000 16 H 3.832174 2.670480 3.077191 2.496195 1.763032 17 O 5.311604 4.464848 4.109846 4.545041 2.610193 18 H 5.806361 5.038688 4.718763 5.351372 3.502528 19 H 4.162656 4.041649 2.626349 3.789217 2.465994 16 17 18 19 16 H 0.000000 17 O 2.574257 0.000000 18 H 3.463793 0.970402 0.000000 19 H 3.048081 2.080638 2.335021 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.037791 -0.014613 0.322015 2 6 0 -0.318798 -1.269560 -0.173127 3 6 0 1.167970 -1.258570 0.215693 4 6 0 1.871985 0.015308 -0.278235 5 6 0 1.145805 1.279661 0.207371 6 6 0 -0.340879 1.254746 -0.184570 7 1 0 -0.443503 1.283942 -1.278379 8 1 0 -0.853987 2.145270 0.207766 9 1 0 1.232897 1.348933 1.301896 10 1 0 1.626785 2.178116 -0.199047 11 1 0 2.916748 0.026544 0.057536 12 1 0 1.895755 0.012333 -1.377853 13 1 0 1.259819 -1.320384 1.310275 14 1 0 1.665729 -2.149499 -0.186903 15 1 0 -0.824459 -2.156650 0.226185 16 1 0 -0.422150 -1.309176 -1.266536 17 8 0 -2.390026 -0.098858 -0.131024 18 1 0 -2.849209 0.700809 0.171241 19 1 0 -1.013965 -0.011200 1.427124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2680949 2.2174442 1.5992573 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1268116329 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.20D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000027 -0.000161 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -311.090229465 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000509553 0.000088442 -0.000023875 2 6 -0.000176602 -0.000034625 -0.000245033 3 6 0.000115144 -0.000034995 0.000009186 4 6 0.000032242 0.000068265 -0.000020073 5 6 0.000042328 -0.000067663 -0.000034752 6 6 0.000097006 -0.000061412 0.000031023 7 1 0.000037322 -0.000004798 -0.000005616 8 1 -0.000040524 0.000022911 0.000019612 9 1 -0.000020654 -0.000013534 0.000014329 10 1 -0.000009286 0.000039518 -0.000013996 11 1 -0.000024190 -0.000023455 0.000020193 12 1 0.000008556 0.000013906 -0.000004975 13 1 -0.000025231 -0.000016720 -0.000011335 14 1 -0.000030346 0.000023494 -0.000041296 15 1 0.000016455 -0.000018615 0.000048320 16 1 0.000024116 0.000022346 0.000063566 17 8 0.000351507 -0.000005746 -0.000059514 18 1 0.000013699 -0.000031679 0.000220388 19 1 0.000098011 0.000034361 0.000033848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509553 RMS 0.000103659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401357 RMS 0.000051824 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.31D-06 DEPred=-2.86D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 8.4853D-01 9.4661D-02 Trust test= 1.51D+00 RLast= 3.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00317 0.00479 0.00491 0.00583 0.01829 Eigenvalues --- 0.01908 0.03635 0.03861 0.04105 0.04533 Eigenvalues --- 0.04764 0.04844 0.04935 0.05469 0.05596 Eigenvalues --- 0.05977 0.06173 0.07241 0.08010 0.08096 Eigenvalues --- 0.08119 0.08148 0.08304 0.08600 0.08876 Eigenvalues --- 0.12058 0.12227 0.14018 0.16215 0.16958 Eigenvalues --- 0.18171 0.22138 0.27431 0.27612 0.27816 Eigenvalues --- 0.28850 0.29329 0.29383 0.31628 0.31897 Eigenvalues --- 0.31906 0.31923 0.31936 0.31956 0.31962 Eigenvalues --- 0.31984 0.32033 0.32204 0.33105 0.48357 Eigenvalues --- 0.58214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.68317957D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36530 -0.23949 -0.43609 0.29480 0.01548 Iteration 1 RMS(Cart)= 0.00099685 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88888 -0.00016 -0.00044 -0.00021 -0.00065 2.88823 R2 2.89911 0.00009 0.00019 0.00026 0.00044 2.89955 R3 2.69965 -0.00040 -0.00051 -0.00068 -0.00119 2.69846 R4 2.08885 0.00006 0.00018 0.00010 0.00028 2.08913 R5 2.90415 0.00006 0.00004 0.00032 0.00036 2.90451 R6 2.07188 -0.00001 -0.00010 0.00013 0.00003 2.07190 R7 2.07680 -0.00001 -0.00023 0.00018 -0.00005 2.07676 R8 2.90451 0.00000 -0.00003 -0.00007 -0.00009 2.90441 R9 2.07901 -0.00002 -0.00024 0.00019 -0.00004 2.07897 R10 2.07319 -0.00004 -0.00022 0.00009 -0.00013 2.07306 R11 2.90412 -0.00002 0.00006 -0.00010 -0.00005 2.90407 R12 2.07388 -0.00002 -0.00016 0.00009 -0.00007 2.07382 R13 2.07847 -0.00001 -0.00014 0.00016 0.00002 2.07849 R14 2.90580 -0.00002 -0.00001 0.00001 0.00000 2.90580 R15 2.07902 -0.00003 -0.00017 0.00009 -0.00008 2.07893 R16 2.07331 -0.00003 -0.00026 0.00016 -0.00011 2.07321 R17 2.07681 -0.00002 -0.00020 0.00018 -0.00002 2.07679 R18 2.07890 -0.00002 -0.00007 0.00005 -0.00001 2.07889 R19 1.83379 -0.00022 -0.00056 0.00007 -0.00049 1.83330 A1 1.93759 0.00001 -0.00006 -0.00014 -0.00020 1.93739 A2 1.86927 -0.00003 0.00030 0.00012 0.00042 1.86969 A3 1.89253 0.00000 -0.00052 -0.00007 -0.00058 1.89195 A4 1.95418 0.00001 0.00004 0.00011 0.00014 1.95433 A5 1.89419 -0.00003 -0.00049 -0.00004 -0.00053 1.89366 A6 1.91520 0.00004 0.00074 0.00001 0.00075 1.91595 A7 1.94678 -0.00004 -0.00042 -0.00019 -0.00060 1.94618 A8 1.90638 0.00003 0.00044 0.00009 0.00053 1.90691 A9 1.88347 0.00007 0.00083 0.00014 0.00096 1.88444 A10 1.93888 0.00000 -0.00034 -0.00012 -0.00045 1.93843 A11 1.92086 -0.00003 -0.00019 0.00000 -0.00019 1.92067 A12 1.86483 -0.00002 -0.00028 0.00010 -0.00019 1.86464 A13 1.94739 0.00005 0.00005 0.00005 0.00009 1.94748 A14 1.90931 -0.00001 -0.00027 0.00009 -0.00017 1.90914 A15 1.91802 -0.00005 -0.00009 -0.00019 -0.00028 1.91774 A16 1.90504 -0.00001 -0.00013 0.00016 0.00003 1.90507 A17 1.92550 0.00001 0.00044 -0.00016 0.00028 1.92578 A18 1.85626 0.00001 0.00000 0.00004 0.00004 1.85630 A19 1.94324 -0.00002 -0.00016 -0.00006 -0.00023 1.94301 A20 1.92433 0.00001 0.00041 -0.00019 0.00022 1.92456 A21 1.90598 0.00000 -0.00044 0.00030 -0.00013 1.90584 A22 1.92276 0.00001 0.00054 -0.00007 0.00047 1.92323 A23 1.90535 0.00001 -0.00010 -0.00001 -0.00011 1.90524 A24 1.86015 -0.00001 -0.00028 0.00004 -0.00023 1.85992 A25 1.94227 -0.00003 -0.00046 -0.00001 -0.00047 1.94180 A26 1.90579 -0.00001 0.00000 -0.00009 -0.00008 1.90570 A27 1.92786 0.00004 0.00049 -0.00006 0.00043 1.92828 A28 1.90831 0.00001 -0.00009 0.00012 0.00003 1.90834 A29 1.92059 0.00000 0.00009 -0.00002 0.00007 1.92066 A30 1.85695 -0.00001 -0.00003 0.00007 0.00004 1.85699 A31 1.94813 0.00003 0.00025 0.00014 0.00038 1.94851 A32 1.88411 0.00001 0.00018 0.00011 0.00029 1.88440 A33 1.91786 -0.00004 -0.00016 -0.00040 -0.00057 1.91729 A34 1.92148 -0.00002 -0.00030 0.00002 -0.00028 1.92120 A35 1.92509 0.00001 0.00010 0.00010 0.00020 1.92529 A36 1.86491 0.00000 -0.00008 0.00003 -0.00004 1.86486 A37 1.87604 -0.00003 0.00015 -0.00002 0.00012 1.87616 D1 0.96623 -0.00003 0.00022 0.00017 0.00039 0.96662 D2 3.11627 -0.00004 -0.00018 -0.00005 -0.00023 3.11604 D3 -1.14572 0.00000 0.00017 0.00019 0.00036 -1.14536 D4 3.10444 -0.00003 0.00042 0.00029 0.00071 3.10515 D5 -1.02871 -0.00003 0.00002 0.00008 0.00010 -1.02861 D6 0.99249 0.00000 0.00037 0.00031 0.00068 0.99318 D7 -1.11310 0.00001 0.00118 0.00034 0.00152 -1.11157 D8 1.03694 0.00000 0.00078 0.00012 0.00091 1.03785 D9 3.05815 0.00003 0.00113 0.00036 0.00149 3.05963 D10 -0.96941 -0.00002 -0.00028 -0.00008 -0.00036 -0.96977 D11 1.14455 -0.00001 -0.00038 0.00010 -0.00028 1.14427 D12 -3.11087 -0.00002 -0.00046 -0.00002 -0.00048 -3.11135 D13 -3.05762 0.00000 -0.00064 -0.00021 -0.00085 -3.05846 D14 -0.94366 0.00001 -0.00074 -0.00003 -0.00077 -0.94443 D15 1.08411 0.00000 -0.00082 -0.00015 -0.00097 1.08314 D16 1.10892 -0.00004 -0.00126 -0.00027 -0.00152 1.10740 D17 -3.06031 -0.00003 -0.00136 -0.00009 -0.00145 -3.06175 D18 -1.03254 -0.00004 -0.00144 -0.00020 -0.00164 -1.03418 D19 -3.12982 0.00002 0.00505 0.00079 0.00584 -3.12398 D20 -1.00199 0.00002 0.00520 0.00076 0.00596 -0.99602 D21 1.10250 0.00001 0.00510 0.00079 0.00590 1.10840 D22 -0.96025 -0.00002 -0.00069 -0.00038 -0.00107 -0.96132 D23 1.14949 0.00000 -0.00101 -0.00008 -0.00109 1.14840 D24 -3.10184 -0.00002 -0.00122 -0.00008 -0.00130 -3.10314 D25 -3.09167 -0.00003 -0.00072 -0.00028 -0.00100 -3.09268 D26 -0.98193 -0.00001 -0.00104 0.00002 -0.00102 -0.98295 D27 1.04992 -0.00003 -0.00125 0.00002 -0.00123 1.04869 D28 1.12975 0.00002 -0.00005 -0.00032 -0.00038 1.12937 D29 -3.04370 0.00003 -0.00037 -0.00002 -0.00039 -3.04409 D30 -1.01184 0.00001 -0.00058 -0.00002 -0.00060 -1.01244 D31 0.94815 0.00002 0.00082 0.00019 0.00101 0.94917 D32 3.08783 0.00003 0.00169 -0.00007 0.00161 3.08945 D33 -1.15710 0.00002 0.00133 0.00005 0.00138 -1.15572 D34 -1.16408 0.00001 0.00122 -0.00007 0.00115 -1.16293 D35 0.97560 0.00002 0.00208 -0.00033 0.00175 0.97735 D36 3.01386 0.00001 0.00173 -0.00021 0.00152 3.01537 D37 3.08546 -0.00001 0.00105 -0.00013 0.00092 3.08638 D38 -1.05805 0.00001 0.00192 -0.00039 0.00152 -1.05653 D39 0.98020 -0.00001 0.00156 -0.00027 0.00129 0.98149 D40 -0.94772 0.00002 -0.00023 0.00011 -0.00012 -0.94783 D41 1.16048 0.00000 -0.00062 0.00019 -0.00043 1.16005 D42 -3.08642 0.00001 -0.00037 0.00019 -0.00018 -3.08660 D43 -3.08831 0.00001 -0.00102 0.00044 -0.00058 -3.08888 D44 -0.98011 -0.00001 -0.00141 0.00052 -0.00089 -0.98100 D45 1.05618 0.00000 -0.00116 0.00052 -0.00064 1.05554 D46 1.15790 0.00001 -0.00094 0.00044 -0.00050 1.15740 D47 -3.01709 -0.00001 -0.00133 0.00052 -0.00081 -3.01790 D48 -0.98080 0.00000 -0.00108 0.00052 -0.00057 -0.98137 D49 0.96189 -0.00001 0.00005 -0.00011 -0.00006 0.96183 D50 -1.13019 -0.00003 -0.00014 -0.00035 -0.00049 -1.13068 D51 3.09921 -0.00003 0.00008 -0.00046 -0.00038 3.09883 D52 -1.14483 0.00002 0.00039 -0.00007 0.00032 -1.14451 D53 3.04628 -0.00001 0.00020 -0.00031 -0.00010 3.04617 D54 0.99249 -0.00001 0.00042 -0.00042 0.00000 0.99250 D55 3.10477 0.00002 0.00042 -0.00021 0.00021 3.10499 D56 1.01269 -0.00001 0.00024 -0.00045 -0.00021 1.01248 D57 -1.04109 -0.00001 0.00046 -0.00056 -0.00011 -1.04120 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007000 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-8.311663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003746 0.010403 -0.006921 2 6 0 0.005170 0.011235 1.521461 3 6 0 1.435541 -0.007481 2.083646 4 6 0 2.245294 -1.190531 1.529655 5 6 0 2.237009 -1.202690 -0.007045 6 6 0 0.801221 -1.179453 -0.556996 7 1 0 0.273794 -2.101071 -0.273770 8 1 0 0.813958 -1.144397 -1.656465 9 1 0 2.783729 -0.323288 -0.378559 10 1 0 2.770993 -2.082580 -0.386876 11 1 0 3.276709 -1.153122 1.902626 12 1 0 1.811643 -2.130844 1.900482 13 1 0 1.943555 0.932261 1.820732 14 1 0 1.405121 -0.046131 3.179562 15 1 0 -0.548962 0.885445 1.883117 16 1 0 -0.544900 -0.877319 1.861517 17 8 0 -1.360935 -0.021397 -0.426111 18 1 0 -1.367783 -0.038359 -1.396081 19 1 0 0.480857 0.944266 -0.356840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528384 0.000000 3 C 2.533936 1.536998 0.000000 4 C 2.971170 2.542138 1.536950 0.000000 5 C 2.541468 2.964971 2.538083 1.536770 0.000000 6 C 1.534376 2.524168 2.957850 2.537633 1.537684 7 H 2.145334 2.785112 3.360087 2.822806 2.175418 8 H 2.170484 3.476901 3.958204 3.493167 2.179234 9 H 2.824495 3.382658 2.824854 2.164094 1.100124 10 H 3.490358 3.959241 3.491840 2.178348 1.097094 11 H 3.963893 3.493419 2.176042 1.097416 2.174919 12 H 3.389929 2.827632 2.164179 1.099889 2.163577 13 H 2.820106 2.166839 1.100144 2.163797 2.825757 14 H 3.481483 2.170818 1.097018 2.176634 3.490577 15 H 2.154861 1.096403 2.185356 3.498926 3.961648 16 H 2.140123 1.098973 2.174420 2.827263 3.366958 17 O 1.427965 2.379148 3.757573 4.265768 3.810022 18 H 1.952750 3.224828 4.468566 4.789756 4.034801 19 H 1.105521 2.150545 2.788049 3.351039 2.795684 6 7 8 9 10 6 C 0.000000 7 H 1.098989 0.000000 8 H 1.100101 1.766027 0.000000 9 H 2.166840 3.077542 2.487421 0.000000 10 H 2.173610 2.499827 2.514365 1.759357 0.000000 11 H 3.489767 3.827898 4.328088 2.476985 2.522193 12 H 2.822286 2.663313 3.823654 3.066959 2.480864 13 H 3.379032 4.046745 4.204688 2.668179 3.827199 14 H 3.951073 4.174707 4.994279 3.825912 4.328072 15 H 3.470007 3.774701 4.301912 4.205121 4.998413 16 H 2.784337 2.593700 3.780744 4.050267 4.183667 17 O 2.456245 2.649640 2.739536 4.155916 4.617666 18 H 2.590509 2.865160 2.459901 4.283876 4.725124 19 H 2.157053 3.053499 2.482437 2.628761 3.795711 11 12 13 14 15 11 H 0.000000 12 H 1.761352 0.000000 13 H 2.476455 3.066981 0.000000 14 H 2.521673 2.479382 1.758858 0.000000 15 H 4.334962 3.830243 2.493737 2.523300 0.000000 16 H 3.831768 2.669483 3.077117 2.496136 1.762901 17 O 5.311455 4.464085 4.108214 4.544508 2.610401 18 H 5.804780 5.035333 4.717516 5.350287 3.503858 19 H 4.161852 4.040148 2.623252 3.786989 2.466048 16 17 18 19 16 H 0.000000 17 O 2.575220 0.000000 18 H 3.463082 0.970143 0.000000 19 H 3.048189 2.080745 2.337316 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.037909 -0.014852 0.321869 2 6 0 -0.319417 -1.269521 -0.173643 3 6 0 1.167332 -1.258450 0.215998 4 6 0 1.871857 0.014936 -0.278317 5 6 0 1.146246 1.279532 0.207429 6 6 0 -0.340424 1.254536 -0.184566 7 1 0 -0.442710 1.284142 -1.278384 8 1 0 -0.853843 2.144809 0.207911 9 1 0 1.233328 1.348502 1.301931 10 1 0 1.627194 2.178038 -0.198761 11 1 0 2.916886 0.025603 0.056529 12 1 0 1.894921 0.011820 -1.377960 13 1 0 1.258406 -1.319545 1.310663 14 1 0 1.664853 -2.149850 -0.185657 15 1 0 -0.824741 -2.156970 0.225333 16 1 0 -0.421993 -1.309450 -1.267089 17 8 0 -2.389838 -0.098274 -0.130252 18 1 0 -2.847068 0.703782 0.167778 19 1 0 -1.012638 -0.011777 1.427097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2685874 2.2178662 1.5995550 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1521575613 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000005 0.000132 Ang= 0.02 deg. 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(RB3LYP) = -311.090230485 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140531 0.000018021 -0.000016445 2 6 -0.000021677 0.000009132 -0.000006055 3 6 0.000023388 -0.000013615 0.000011471 4 6 -0.000009095 0.000007017 0.000002798 5 6 -0.000012051 0.000008738 -0.000015000 6 6 0.000048722 -0.000024042 -0.000000830 7 1 0.000001797 0.000002023 0.000001356 8 1 -0.000005629 0.000001866 -0.000002680 9 1 -0.000004135 0.000002127 -0.000003241 10 1 -0.000000484 0.000005022 -0.000005170 11 1 0.000005326 0.000009993 -0.000003728 12 1 0.000009940 0.000010255 -0.000000791 13 1 -0.000010200 -0.000004744 -0.000003405 14 1 -0.000003248 0.000002678 0.000000757 15 1 0.000005006 -0.000007174 0.000006719 16 1 0.000011369 -0.000005353 0.000007524 17 8 0.000098301 -0.000017419 0.000061583 18 1 -0.000011088 -0.000003706 -0.000031686 19 1 0.000014288 -0.000000818 -0.000003177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140531 RMS 0.000026959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097503 RMS 0.000010961 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.02D-06 DEPred=-8.31D-07 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7629D-02 Trust test= 1.23D+00 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00328 0.00480 0.00495 0.00576 0.01799 Eigenvalues --- 0.01903 0.03614 0.03871 0.04106 0.04514 Eigenvalues --- 0.04765 0.04833 0.04865 0.05474 0.05519 Eigenvalues --- 0.05982 0.06085 0.07266 0.07679 0.08094 Eigenvalues --- 0.08122 0.08145 0.08264 0.08592 0.08802 Eigenvalues --- 0.12046 0.12117 0.13986 0.16219 0.16998 Eigenvalues --- 0.18328 0.22202 0.26755 0.27632 0.27849 Eigenvalues --- 0.28761 0.29362 0.29525 0.31624 0.31899 Eigenvalues --- 0.31909 0.31926 0.31943 0.31960 0.31964 Eigenvalues --- 0.31984 0.32045 0.32217 0.32927 0.43276 Eigenvalues --- 0.59842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.49423151D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10013 -0.10048 -0.03367 0.05131 -0.01728 Iteration 1 RMS(Cart)= 0.00010629 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88823 0.00001 -0.00006 0.00007 0.00000 2.88823 R2 2.89955 0.00003 0.00008 0.00006 0.00013 2.89968 R3 2.69846 -0.00010 -0.00016 -0.00013 -0.00029 2.69817 R4 2.08913 0.00001 0.00002 0.00003 0.00005 2.08918 R5 2.90451 0.00001 0.00007 0.00000 0.00007 2.90457 R6 2.07190 0.00000 0.00000 -0.00001 -0.00001 2.07189 R7 2.07676 0.00000 -0.00001 0.00000 -0.00001 2.07675 R8 2.90441 -0.00001 -0.00002 -0.00003 -0.00004 2.90437 R9 2.07897 -0.00001 0.00000 -0.00003 -0.00003 2.07894 R10 2.07306 0.00000 -0.00002 0.00003 0.00000 2.07307 R11 2.90407 0.00001 0.00000 0.00003 0.00003 2.90410 R12 2.07382 0.00000 -0.00002 0.00002 0.00001 2.07382 R13 2.07849 -0.00001 0.00001 -0.00003 -0.00002 2.07847 R14 2.90580 -0.00002 -0.00001 -0.00008 -0.00009 2.90571 R15 2.07893 0.00000 -0.00001 -0.00001 -0.00001 2.07892 R16 2.07321 0.00000 -0.00002 0.00002 0.00000 2.07321 R17 2.07679 0.00000 -0.00001 0.00000 -0.00001 2.07678 R18 2.07889 0.00000 -0.00001 0.00002 0.00001 2.07890 R19 1.83330 0.00004 -0.00004 0.00008 0.00004 1.83334 A1 1.93739 0.00000 -0.00001 -0.00002 -0.00002 1.93737 A2 1.86969 0.00000 0.00010 0.00000 0.00010 1.86978 A3 1.89195 0.00000 -0.00006 0.00001 -0.00005 1.89190 A4 1.95433 0.00000 -0.00003 0.00001 -0.00002 1.95431 A5 1.89366 -0.00001 -0.00008 -0.00009 -0.00017 1.89348 A6 1.91595 0.00001 0.00007 0.00010 0.00017 1.91612 A7 1.94618 0.00000 -0.00005 0.00005 0.00000 1.94618 A8 1.90691 0.00001 0.00007 0.00002 0.00009 1.90700 A9 1.88444 0.00001 0.00011 -0.00003 0.00009 1.88452 A10 1.93843 0.00000 -0.00006 -0.00002 -0.00008 1.93834 A11 1.92067 -0.00001 -0.00004 -0.00007 -0.00011 1.92056 A12 1.86464 0.00000 -0.00003 0.00005 0.00002 1.86466 A13 1.94748 0.00000 0.00002 0.00004 0.00006 1.94754 A14 1.90914 0.00000 -0.00003 -0.00006 -0.00009 1.90905 A15 1.91774 0.00000 -0.00003 -0.00001 -0.00004 1.91770 A16 1.90507 0.00000 0.00001 -0.00004 -0.00003 1.90504 A17 1.92578 0.00000 0.00003 0.00004 0.00007 1.92585 A18 1.85630 0.00000 0.00000 0.00003 0.00002 1.85632 A19 1.94301 0.00001 -0.00003 0.00007 0.00004 1.94306 A20 1.92456 0.00000 0.00001 -0.00003 -0.00003 1.92453 A21 1.90584 0.00000 0.00001 -0.00003 -0.00003 1.90582 A22 1.92323 0.00000 0.00006 -0.00007 0.00000 1.92323 A23 1.90524 0.00000 -0.00001 0.00003 0.00002 1.90527 A24 1.85992 0.00000 -0.00003 0.00002 -0.00001 1.85991 A25 1.94180 0.00000 -0.00006 0.00003 -0.00002 1.94177 A26 1.90570 0.00000 0.00000 0.00003 0.00002 1.90573 A27 1.92828 0.00000 0.00005 -0.00003 0.00003 1.92831 A28 1.90834 0.00000 0.00003 -0.00002 0.00001 1.90835 A29 1.92066 0.00000 -0.00002 -0.00002 -0.00004 1.92062 A30 1.85699 0.00000 0.00000 0.00001 0.00000 1.85699 A31 1.94851 0.00000 0.00005 0.00000 0.00005 1.94856 A32 1.88440 0.00000 0.00001 -0.00005 -0.00004 1.88435 A33 1.91729 0.00000 -0.00008 0.00002 -0.00007 1.91722 A34 1.92120 0.00000 -0.00002 0.00002 0.00001 1.92120 A35 1.92529 0.00000 0.00006 0.00000 0.00005 1.92534 A36 1.86486 0.00000 -0.00002 0.00001 0.00000 1.86486 A37 1.87616 0.00001 0.00008 0.00003 0.00012 1.87628 D1 0.96662 -0.00001 -0.00004 -0.00006 -0.00010 0.96652 D2 3.11604 -0.00001 -0.00010 -0.00004 -0.00014 3.11590 D3 -1.14536 0.00000 -0.00004 0.00001 -0.00002 -1.14538 D4 3.10515 -0.00001 -0.00001 -0.00006 -0.00007 3.10508 D5 -1.02861 -0.00001 -0.00007 -0.00004 -0.00011 -1.02872 D6 0.99318 0.00000 -0.00001 0.00001 0.00000 0.99318 D7 -1.11157 0.00000 0.00010 0.00006 0.00016 -1.11142 D8 1.03785 0.00000 0.00004 0.00008 0.00012 1.03797 D9 3.05963 0.00001 0.00010 0.00013 0.00023 3.05987 D10 -0.96977 0.00000 0.00001 -0.00002 -0.00001 -0.96978 D11 1.14427 0.00000 0.00002 -0.00002 0.00000 1.14427 D12 -3.11135 0.00000 -0.00004 -0.00003 -0.00007 -3.11142 D13 -3.05846 0.00000 -0.00010 -0.00001 -0.00011 -3.05857 D14 -0.94443 0.00000 -0.00009 -0.00001 -0.00010 -0.94452 D15 1.08314 0.00000 -0.00015 -0.00001 -0.00016 1.08298 D16 1.10740 0.00000 -0.00012 -0.00007 -0.00019 1.10720 D17 -3.06175 0.00000 -0.00010 -0.00008 -0.00018 -3.06193 D18 -1.03418 0.00000 -0.00017 -0.00008 -0.00025 -1.03443 D19 -3.12398 0.00000 -0.00076 0.00020 -0.00056 -3.12454 D20 -0.99602 0.00000 -0.00072 0.00019 -0.00053 -0.99656 D21 1.10840 -0.00001 -0.00079 0.00014 -0.00065 1.10775 D22 -0.96132 0.00000 -0.00007 0.00016 0.00010 -0.96123 D23 1.14840 0.00000 -0.00007 0.00010 0.00004 1.14844 D24 -3.10314 0.00000 -0.00010 0.00010 -0.00001 -3.10315 D25 -3.09268 0.00000 -0.00008 0.00012 0.00004 -3.09264 D26 -0.98295 0.00000 -0.00008 0.00006 -0.00002 -0.98298 D27 1.04869 0.00000 -0.00012 0.00005 -0.00006 1.04863 D28 1.12937 0.00000 0.00002 0.00012 0.00013 1.12951 D29 -3.04409 0.00000 0.00002 0.00006 0.00007 -3.04402 D30 -1.01244 0.00000 -0.00002 0.00005 0.00003 -1.01241 D31 0.94917 0.00000 0.00012 -0.00020 -0.00008 0.94908 D32 3.08945 0.00000 0.00018 -0.00026 -0.00008 3.08937 D33 -1.15572 0.00000 0.00015 -0.00027 -0.00012 -1.15584 D34 -1.16293 0.00000 0.00014 -0.00013 0.00001 -1.16292 D35 0.97735 0.00000 0.00020 -0.00019 0.00001 0.97737 D36 3.01537 0.00000 0.00017 -0.00020 -0.00003 3.01534 D37 3.08638 0.00000 0.00012 -0.00016 -0.00004 3.08634 D38 -1.05653 0.00000 0.00018 -0.00022 -0.00003 -1.05656 D39 0.98149 0.00000 0.00015 -0.00023 -0.00008 0.98141 D40 -0.94783 0.00000 -0.00006 0.00011 0.00004 -0.94779 D41 1.16005 0.00000 -0.00006 0.00012 0.00006 1.16011 D42 -3.08660 0.00000 -0.00004 0.00013 0.00009 -3.08651 D43 -3.08888 0.00000 -0.00009 0.00014 0.00005 -3.08883 D44 -0.98100 0.00000 -0.00009 0.00016 0.00007 -0.98093 D45 1.05554 0.00000 -0.00007 0.00016 0.00010 1.05564 D46 1.15740 0.00000 -0.00008 0.00014 0.00005 1.15746 D47 -3.01790 0.00000 -0.00008 0.00015 0.00007 -3.01783 D48 -0.98137 0.00000 -0.00006 0.00016 0.00010 -0.98127 D49 0.96183 0.00000 0.00001 -0.00001 0.00000 0.96183 D50 -1.13068 0.00000 -0.00002 0.00004 0.00002 -1.13065 D51 3.09883 0.00000 -0.00002 0.00001 -0.00001 3.09882 D52 -1.14451 0.00000 0.00003 -0.00005 -0.00001 -1.14452 D53 3.04617 0.00000 0.00000 0.00000 0.00000 3.04618 D54 0.99250 0.00000 0.00000 -0.00003 -0.00003 0.99247 D55 3.10499 0.00000 0.00003 -0.00003 0.00000 3.10498 D56 1.01248 0.00000 0.00000 0.00002 0.00002 1.01250 D57 -1.04120 0.00000 0.00000 -0.00001 -0.00002 -1.04122 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.870899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5344 -DE/DX = 0.0 ! ! R3 R(1,17) 1.428 -DE/DX = -0.0001 ! ! R4 R(1,19) 1.1055 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,16) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1001 -DE/DX = 0.0 ! ! R10 R(3,14) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5368 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0999 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5377 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(6,7) 1.099 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1001 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0043 -DE/DX = 0.0 ! ! A2 A(2,1,17) 107.1252 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.4005 -DE/DX = 0.0 ! ! A4 A(6,1,17) 111.9746 -DE/DX = 0.0 ! ! A5 A(6,1,19) 108.4985 -DE/DX = 0.0 ! ! A6 A(17,1,19) 109.7758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5078 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.2578 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.9703 -DE/DX = 0.0 ! ! A10 A(3,2,15) 111.0636 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.0464 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.8362 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5824 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.3855 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.8783 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1524 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.3392 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.3582 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3265 -DE/DX = 0.0 ! ! A20 A(3,4,11) 110.269 -DE/DX = 0.0 ! ! A21 A(3,4,12) 109.1968 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.193 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.1623 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.5656 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2567 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1888 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.4825 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.3399 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.0456 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.3978 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6416 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.968 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8525 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.0764 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.3109 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.8488 -DE/DX = 0.0 ! ! A37 A(1,17,18) 107.4961 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.383 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 178.536 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.6243 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 177.9121 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -58.9349 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 56.9048 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -63.6885 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) 59.4644 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) 175.3042 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -55.5636 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 65.5618 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.2671 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -175.2371 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -54.1117 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 62.0594 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 63.4491 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -175.4255 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) -59.2544 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) -178.991 -DE/DX = 0.0 ! ! D20 D(6,1,17,18) -57.0679 -DE/DX = 0.0 ! ! D21 D(19,1,17,18) 63.5066 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -55.0797 -DE/DX = 0.0 ! ! D23 D(1,2,3,13) 65.7985 -DE/DX = 0.0 ! ! D24 D(1,2,3,14) -177.7968 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) -177.1973 -DE/DX = 0.0 ! ! D26 D(15,2,3,13) -56.3191 -DE/DX = 0.0 ! ! D27 D(15,2,3,14) 60.0857 -DE/DX = 0.0 ! ! D28 D(16,2,3,4) 64.7084 -DE/DX = 0.0 ! ! D29 D(16,2,3,13) -174.4135 -DE/DX = 0.0 ! ! D30 D(16,2,3,14) -58.0087 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 54.3832 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 177.0124 -DE/DX = 0.0 ! ! D33 D(2,3,4,12) -66.2177 -DE/DX = 0.0 ! ! D34 D(13,3,4,5) -66.6309 -DE/DX = 0.0 ! ! D35 D(13,3,4,11) 55.9983 -DE/DX = 0.0 ! ! D36 D(13,3,4,12) 172.7682 -DE/DX = 0.0 ! ! D37 D(14,3,4,5) 176.8363 -DE/DX = 0.0 ! ! D38 D(14,3,4,11) -60.5345 -DE/DX = 0.0 ! ! D39 D(14,3,4,12) 56.2354 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -54.3069 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) 66.4659 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -176.8493 -DE/DX = 0.0 ! ! D43 D(11,4,5,6) -176.9798 -DE/DX = 0.0 ! ! D44 D(11,4,5,9) -56.2069 -DE/DX = 0.0 ! ! D45 D(11,4,5,10) 60.4779 -DE/DX = 0.0 ! ! D46 D(12,4,5,6) 66.3143 -DE/DX = 0.0 ! ! D47 D(12,4,5,9) -172.9129 -DE/DX = 0.0 ! ! D48 D(12,4,5,10) -56.2281 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 55.1087 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -64.783 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 177.5498 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) -65.5753 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) 174.533 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) 56.8658 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 177.9026 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) 58.0108 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) -59.6563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003746 0.010403 -0.006921 2 6 0 0.005170 0.011235 1.521461 3 6 0 1.435541 -0.007481 2.083646 4 6 0 2.245294 -1.190531 1.529655 5 6 0 2.237009 -1.202690 -0.007045 6 6 0 0.801221 -1.179453 -0.556996 7 1 0 0.273794 -2.101071 -0.273770 8 1 0 0.813958 -1.144397 -1.656465 9 1 0 2.783729 -0.323288 -0.378559 10 1 0 2.770993 -2.082580 -0.386876 11 1 0 3.276709 -1.153122 1.902626 12 1 0 1.811643 -2.130844 1.900482 13 1 0 1.943555 0.932261 1.820732 14 1 0 1.405121 -0.046131 3.179562 15 1 0 -0.548962 0.885445 1.883117 16 1 0 -0.544900 -0.877319 1.861517 17 8 0 -1.360935 -0.021397 -0.426111 18 1 0 -1.367783 -0.038359 -1.396081 19 1 0 0.480857 0.944266 -0.356840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528384 0.000000 3 C 2.533936 1.536998 0.000000 4 C 2.971170 2.542138 1.536950 0.000000 5 C 2.541468 2.964971 2.538083 1.536770 0.000000 6 C 1.534376 2.524168 2.957850 2.537633 1.537684 7 H 2.145334 2.785112 3.360087 2.822806 2.175418 8 H 2.170484 3.476901 3.958204 3.493167 2.179234 9 H 2.824495 3.382658 2.824854 2.164094 1.100124 10 H 3.490358 3.959241 3.491840 2.178348 1.097094 11 H 3.963893 3.493419 2.176042 1.097416 2.174919 12 H 3.389929 2.827632 2.164179 1.099889 2.163577 13 H 2.820106 2.166839 1.100144 2.163797 2.825757 14 H 3.481483 2.170818 1.097018 2.176634 3.490577 15 H 2.154861 1.096403 2.185356 3.498926 3.961648 16 H 2.140123 1.098973 2.174420 2.827263 3.366958 17 O 1.427965 2.379148 3.757573 4.265768 3.810022 18 H 1.952750 3.224828 4.468566 4.789756 4.034801 19 H 1.105521 2.150545 2.788049 3.351039 2.795684 6 7 8 9 10 6 C 0.000000 7 H 1.098989 0.000000 8 H 1.100101 1.766027 0.000000 9 H 2.166840 3.077542 2.487421 0.000000 10 H 2.173610 2.499827 2.514365 1.759357 0.000000 11 H 3.489767 3.827898 4.328088 2.476985 2.522193 12 H 2.822286 2.663313 3.823654 3.066959 2.480864 13 H 3.379032 4.046745 4.204688 2.668179 3.827199 14 H 3.951073 4.174707 4.994279 3.825912 4.328072 15 H 3.470007 3.774701 4.301912 4.205121 4.998413 16 H 2.784337 2.593700 3.780744 4.050267 4.183667 17 O 2.456245 2.649640 2.739536 4.155916 4.617666 18 H 2.590509 2.865160 2.459901 4.283876 4.725124 19 H 2.157053 3.053499 2.482437 2.628761 3.795711 11 12 13 14 15 11 H 0.000000 12 H 1.761352 0.000000 13 H 2.476455 3.066981 0.000000 14 H 2.521673 2.479382 1.758858 0.000000 15 H 4.334962 3.830243 2.493737 2.523300 0.000000 16 H 3.831768 2.669483 3.077117 2.496136 1.762901 17 O 5.311455 4.464085 4.108214 4.544508 2.610401 18 H 5.804780 5.035333 4.717516 5.350287 3.503858 19 H 4.161852 4.040148 2.623252 3.786989 2.466048 16 17 18 19 16 H 0.000000 17 O 2.575220 0.000000 18 H 3.463082 0.970143 0.000000 19 H 3.048189 2.080745 2.337316 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.037909 -0.014852 0.321869 2 6 0 -0.319417 -1.269521 -0.173643 3 6 0 1.167332 -1.258450 0.215998 4 6 0 1.871857 0.014936 -0.278317 5 6 0 1.146246 1.279532 0.207429 6 6 0 -0.340424 1.254536 -0.184566 7 1 0 -0.442710 1.284142 -1.278384 8 1 0 -0.853843 2.144809 0.207911 9 1 0 1.233328 1.348502 1.301931 10 1 0 1.627194 2.178038 -0.198761 11 1 0 2.916886 0.025603 0.056529 12 1 0 1.894921 0.011820 -1.377960 13 1 0 1.258406 -1.319545 1.310663 14 1 0 1.664853 -2.149850 -0.185657 15 1 0 -0.824741 -2.156970 0.225333 16 1 0 -0.421993 -1.309450 -1.267089 17 8 0 -2.389838 -0.098274 -0.130252 18 1 0 -2.847068 0.703782 0.167778 19 1 0 -1.012638 -0.011777 1.427097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2685874 2.2178662 1.5995550 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13490 -10.22638 -10.18106 -10.17854 -10.17815 Alpha occ. eigenvalues -- -10.17750 -10.17214 -1.00798 -0.82055 -0.73833 Alpha occ. eigenvalues -- -0.72572 -0.61185 -0.59754 -0.55113 -0.50019 Alpha occ. eigenvalues -- -0.47059 -0.44099 -0.43508 -0.41222 -0.38425 Alpha occ. eigenvalues -- -0.37608 -0.36156 -0.34134 -0.33247 -0.31911 Alpha occ. eigenvalues -- -0.31343 -0.29427 -0.25700 Alpha virt. eigenvalues -- 0.07853 0.08781 0.11188 0.13496 0.14985 Alpha virt. eigenvalues -- 0.16200 0.17083 0.17738 0.18092 0.18236 Alpha virt. eigenvalues -- 0.18928 0.19100 0.21002 0.24115 0.25013 Alpha virt. eigenvalues -- 0.26186 0.28130 0.28764 0.30941 0.52318 Alpha virt. eigenvalues -- 0.52882 0.54678 0.54955 0.57118 0.57863 Alpha virt. eigenvalues -- 0.60264 0.63425 0.65511 0.67738 0.70345 Alpha virt. eigenvalues -- 0.71967 0.73361 0.75734 0.76897 0.82780 Alpha virt. eigenvalues -- 0.83686 0.85718 0.85831 0.86720 0.88374 Alpha virt. eigenvalues -- 0.90482 0.90692 0.92979 0.93964 0.96230 Alpha virt. eigenvalues -- 0.96761 0.97763 0.99005 1.02833 1.07929 Alpha virt. eigenvalues -- 1.16082 1.16458 1.24194 1.35353 1.36652 Alpha virt. eigenvalues -- 1.38680 1.42244 1.47163 1.53563 1.62094 Alpha virt. eigenvalues -- 1.68113 1.71651 1.72399 1.74332 1.80976 Alpha virt. eigenvalues -- 1.86201 1.89208 1.90394 1.90795 1.95475 Alpha virt. eigenvalues -- 1.97722 1.99779 2.00343 2.02954 2.09426 Alpha virt. eigenvalues -- 2.10947 2.13248 2.21425 2.25560 2.28458 Alpha virt. eigenvalues -- 2.33805 2.37295 2.38050 2.39574 2.42735 Alpha virt. eigenvalues -- 2.46862 2.49153 2.59274 2.65569 2.65945 Alpha virt. eigenvalues -- 2.71873 2.73091 2.82264 2.95046 3.81267 Alpha virt. eigenvalues -- 4.14957 4.25793 4.27533 4.54744 4.55845 Alpha virt. eigenvalues -- 4.59787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721463 0.385067 -0.032773 -0.014019 -0.027037 0.370974 2 C 0.385067 5.072430 0.350533 -0.040476 -0.012727 -0.042110 3 C -0.032773 0.350533 5.021337 0.381196 -0.047804 -0.009441 4 C -0.014019 -0.040476 0.381196 4.992396 0.387400 -0.044051 5 C -0.027037 -0.012727 -0.047804 0.387400 5.032293 0.324666 6 C 0.370974 -0.042110 -0.009441 -0.044051 0.324666 5.159446 7 H -0.035349 -0.009985 0.000019 -0.004793 -0.032824 0.357589 8 H -0.034078 0.005828 -0.000008 0.004786 -0.028899 0.357285 9 H -0.005400 -0.000953 -0.004508 -0.040896 0.371529 -0.041001 10 H 0.003591 -0.000011 0.004940 -0.032422 0.365928 -0.026988 11 H 0.000309 0.004570 -0.032279 0.368076 -0.033004 0.004791 12 H -0.001036 -0.003954 -0.041031 0.372711 -0.041282 -0.004332 13 H -0.005901 -0.039132 0.370198 -0.041520 -0.004497 -0.001070 14 H 0.004275 -0.030164 0.369653 -0.032056 0.004811 0.000036 15 H -0.030217 0.363429 -0.029235 0.004558 -0.000065 0.006101 16 H -0.036225 0.361556 -0.035719 -0.004819 0.000191 -0.010418 17 O 0.242719 -0.049988 0.002541 0.000032 0.003532 -0.044442 18 H -0.024805 0.007924 -0.000333 0.000024 -0.000020 -0.003719 19 H 0.365546 -0.059085 -0.000285 -0.000791 0.001897 -0.070584 7 8 9 10 11 12 1 C -0.035349 -0.034078 -0.005400 0.003591 0.000309 -0.001036 2 C -0.009985 0.005828 -0.000953 -0.000011 0.004570 -0.003954 3 C 0.000019 -0.000008 -0.004508 0.004940 -0.032279 -0.041031 4 C -0.004793 0.004786 -0.040896 -0.032422 0.368076 0.372711 5 C -0.032824 -0.028899 0.371529 0.365928 -0.033004 -0.041282 6 C 0.357589 0.357285 -0.041001 -0.026988 0.004791 -0.004332 7 H 0.602123 -0.038782 0.005801 -0.004518 -0.000017 0.004619 8 H -0.038782 0.625919 -0.004217 -0.003003 -0.000162 -0.000042 9 H 0.005801 -0.004217 0.615851 -0.037491 -0.004369 0.006030 10 H -0.004518 -0.003003 -0.037491 0.602881 -0.001912 -0.004485 11 H -0.000017 -0.000162 -0.004369 -0.001912 0.606352 -0.036900 12 H 0.004619 -0.000042 0.006030 -0.004485 -0.036900 0.612591 13 H 0.000172 -0.000029 0.004928 -0.000080 -0.004319 0.006043 14 H -0.000048 0.000012 -0.000071 -0.000171 -0.001970 -0.004529 15 H -0.000109 -0.000187 -0.000034 0.000014 -0.000150 -0.000054 16 H 0.006380 -0.000088 0.000171 -0.000053 -0.000021 0.004604 17 O 0.003417 -0.001136 -0.000007 -0.000057 0.000001 -0.000009 18 H -0.000678 0.005870 -0.000001 -0.000006 -0.000001 0.000000 19 H 0.007480 -0.006254 0.005552 -0.000213 -0.000007 0.000153 13 14 15 16 17 18 1 C -0.005901 0.004275 -0.030217 -0.036225 0.242719 -0.024805 2 C -0.039132 -0.030164 0.363429 0.361556 -0.049988 0.007924 3 C 0.370198 0.369653 -0.029235 -0.035719 0.002541 -0.000333 4 C -0.041520 -0.032056 0.004558 -0.004819 0.000032 0.000024 5 C -0.004497 0.004811 -0.000065 0.000191 0.003532 -0.000020 6 C -0.001070 0.000036 0.006101 -0.010418 -0.044442 -0.003719 7 H 0.000172 -0.000048 -0.000109 0.006380 0.003417 -0.000678 8 H -0.000029 0.000012 -0.000187 -0.000088 -0.001136 0.005870 9 H 0.004928 -0.000071 -0.000034 0.000171 -0.000007 -0.000001 10 H -0.000080 -0.000171 0.000014 -0.000053 -0.000057 -0.000006 11 H -0.004319 -0.001970 -0.000150 -0.000021 0.000001 -0.000001 12 H 0.006043 -0.004529 -0.000054 0.004604 -0.000009 0.000000 13 H 0.616593 -0.037178 -0.004230 0.005793 -0.000012 0.000002 14 H -0.037178 0.599913 -0.002682 -0.004451 -0.000048 0.000005 15 H -0.004230 -0.002682 0.591672 -0.035934 0.002100 -0.000228 16 H 0.005793 -0.004451 -0.035934 0.600682 0.002600 -0.000157 17 O -0.000012 -0.000048 0.002100 0.002600 8.285129 0.227681 18 H 0.000002 0.000005 -0.000228 -0.000157 0.227681 0.408137 19 H 0.005477 -0.000145 -0.006847 0.007359 -0.040261 -0.004131 19 1 C 0.365546 2 C -0.059085 3 C -0.000285 4 C -0.000791 5 C 0.001897 6 C -0.070584 7 H 0.007480 8 H -0.006254 9 H 0.005552 10 H -0.000213 11 H -0.000007 12 H 0.000153 13 H 0.005477 14 H -0.000145 15 H -0.006847 16 H 0.007359 17 O -0.040261 18 H -0.004131 19 H 0.692742 Mulliken charges: 1 1 C 0.152897 2 C -0.262752 3 C -0.267000 4 C -0.255335 5 C -0.264089 6 C -0.282731 7 H 0.139502 8 H 0.117185 9 H 0.129088 10 H 0.134058 11 H 0.131014 12 H 0.130903 13 H 0.128762 14 H 0.134808 15 H 0.142100 16 H 0.138551 17 O -0.633791 18 H 0.384434 19 H 0.102397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255294 2 C 0.017899 3 C -0.003430 4 C 0.006582 5 C -0.000943 6 C -0.026044 17 O -0.249357 Electronic spatial extent (au): = 812.2317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7171 Y= 1.1831 Z= 0.7210 Tot= 1.5600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7646 YY= -43.6445 ZZ= -44.4900 XY= -4.0324 XZ= -2.1051 YZ= 0.2604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1316 YY= 0.9885 ZZ= 0.1430 XY= -4.0324 XZ= -2.1051 YZ= 0.2604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3760 YYY= -0.3007 ZZZ= -0.6149 XYY= -6.0917 XXY= 12.2527 XXZ= 5.3159 XZZ= -2.9904 YZZ= -0.0168 YYZ= -0.1592 XYZ= -0.7128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.2870 YYYY= -356.6120 ZZZZ= -102.4741 XXXY= -37.1061 XXXZ= -11.2468 YYYX= -2.0520 YYYZ= 0.1440 ZZZX= 0.3889 ZZZY= 0.2214 XXYY= -151.2502 XXZZ= -118.3538 YYZZ= -77.9523 XXYZ= 2.2195 YYXZ= -2.6892 ZZXY= -0.4187 N-N= 3.291521575613D+02 E-N=-1.380959392278D+03 KE= 3.081223033861D+02 B after Tr= 0.001238 -0.018883 -0.014496 Rot= 0.999997 0.001193 0.001749 -0.001438 Ang= 0.29 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,6,D12,0 H,2,B15,1,A14,6,D13,0 O,1,B16,2,A15,3,D14,0 H,17,B17,1,A16,2,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.52838368 B2=1.53699839 B3=1.53694989 B4=1.53677009 B5=1.53768436 B6=1.09898899 B7=1.10010132 B8=1.10012417 B9=1.09709426 B10=1.09741616 B11=1.09988861 B12=1.10014444 B13=1.09701838 B14=1.09640331 B15=1.09897287 B16=1.4279646 B17=0.97014252 B18=1.10552127 A1=111.50783602 A2=111.5824381 A3=111.32651108 A4=111.25670719 A5=110.07642631 A6=110.31093472 A7=109.18881409 A8=110.48248921 A9=110.2690124 A10=109.19680386 A11=109.38550424 A12=109.87829872 A13=109.25776333 A14=107.97030976 A15=107.12515572 A16=107.49613429 A17=108.400505 D1=-55.07969662 D2=54.38320313 D3=-54.30692945 D4=-64.78303757 D5=177.54981917 D6=66.46591987 D7=-176.84927292 D8=177.0123759 D9=-66.21769432 D10=65.79846642 D11=-177.79679247 D12=178.53597003 D13=-65.62428238 D14=177.91213029 D15=-178.99104125 D16=-63.68853979 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H12O1\AVANAARTSEN\22-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Cyclohexanol\\0,1 \C,0.0032014218,0.013960058,-0.0030455607\C,0.0046255595,0.0147914381, 1.5253372302\C,1.4349967442,-0.0039241628,2.0875222976\C,2.2447501912, -1.1869741512,1.5335303753\C,2.2364649154,-1.1991334731,-0.003169275\C ,0.8006770482,-1.1758963871,-0.5531205599\H,0.2732498615,-2.0975145016 ,-0.2698937718\H,0.8134134772,-1.1408399652,-1.6525894108\H,2.78318497 08,-0.319731544,-0.3746832305\H,2.770448583,-2.0790231236,-0.383000094 2\H,3.2761644153,-1.1495652363,1.9065015614\H,1.8110991103,-2.12728717 14,1.9043579783\H,1.9430108938,0.9358180728,1.8246079668\H,1.404576788 1,-0.0425739546,3.1834375118\H,-0.5495061414,0.8890018324,1.886992405\ H,-0.5454437165,-0.8737620295,1.8653929576\O,-1.3614786154,-0.01784035 24,-0.4222352728\H,-1.3683274765,-0.0348026058,-1.3922053131\H,0.48031 25605,0.9478225349,-0.3529642877\\Version=EM64L-G09RevD.01\State=1-A\H F=-311.0902305\RMSD=1.946e-09\RMSF=2.696e-05\Dipole=0.5079326,-0.04274 69,-0.3418862\Quadrupole=-3.2165949,0.0037018,3.2128932,0.5479409,1.13 94021,-0.4139597\PG=C01 [X(C6H12O1)]\\@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 5 minutes 16.1 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:38:28 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" ------------ Cyclohexanol ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0037455366,0.0104033566,-0.0069213853 C,0,0.0051696743,0.0112347367,1.5214614056 C,0,1.435540859,-0.0074808642,2.083646473 C,0,2.245294306,-1.1905308527,1.5296545506 C,0,2.2370090302,-1.2026901745,-0.0070450997 C,0,0.801221163,-1.1794530885,-0.5569963846 H,0,0.2737939763,-2.1010712031,-0.2737695964 H,0,0.813957592,-1.1443966666,-1.6564652354 H,0,2.7837290856,-0.3232882454,-0.3785590551 H,0,2.7709926978,-2.082579825,-0.3868759188 H,0,3.2767085301,-1.1531219377,1.9026257368 H,0,1.8116432251,-2.1308438729,1.9004821537 H,0,1.9435550086,0.9322613714,1.8207321422 H,0,1.4051209029,-0.046130656,3.1795616872 H,0,-0.5489620266,0.885445131,1.8831165803 H,0,-0.5448996017,-0.8773187309,1.861517133 O,0,-1.3609345006,-0.0213970539,-0.4261110974 H,0,-1.3677833617,-0.0383593073,-1.3960811378 H,0,0.4808566753,0.9442658334,-0.3568401123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5344 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.428 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.1055 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.537 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.099 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5369 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1001 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5368 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0999 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5377 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.099 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1001 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9701 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.0043 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 107.1252 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 108.4005 calculate D2E/DX2 analytically ! ! A4 A(6,1,17) 111.9746 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 108.4985 calculate D2E/DX2 analytically ! ! A6 A(17,1,19) 109.7758 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5078 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 109.2578 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 107.9703 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 111.0636 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.0464 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.8362 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5824 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 109.3855 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.8783 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 109.1524 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.3392 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 106.3582 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3265 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 110.269 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 109.1968 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 110.193 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 109.1623 calculate D2E/DX2 analytically ! ! A24 A(11,4,12) 106.5656 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.2567 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 109.1888 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 110.4825 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 109.3399 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 110.0456 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.3978 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.6416 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 107.968 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.8525 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.0764 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 110.3109 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.8488 calculate D2E/DX2 analytically ! ! A37 A(1,17,18) 107.4961 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 55.383 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 178.536 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.6243 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 177.9121 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) -58.9349 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) 56.9048 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) -63.6885 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,15) 59.4644 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) 175.3042 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -55.5636 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 65.5618 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -178.2671 calculate D2E/DX2 analytically ! ! D13 D(17,1,6,5) -175.2371 calculate D2E/DX2 analytically ! ! D14 D(17,1,6,7) -54.1117 calculate D2E/DX2 analytically ! ! D15 D(17,1,6,8) 62.0594 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 63.4491 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,7) -175.4255 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,8) -59.2544 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,18) -178.991 calculate D2E/DX2 analytically ! ! D20 D(6,1,17,18) -57.0679 calculate D2E/DX2 analytically ! ! D21 D(19,1,17,18) 63.5066 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -55.0797 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,13) 65.7985 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,14) -177.7968 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,4) -177.1973 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,13) -56.3191 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,14) 60.0857 calculate D2E/DX2 analytically ! ! D28 D(16,2,3,4) 64.7084 calculate D2E/DX2 analytically ! ! D29 D(16,2,3,13) -174.4135 calculate D2E/DX2 analytically ! ! D30 D(16,2,3,14) -58.0087 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 54.3832 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,11) 177.0124 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,12) -66.2177 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,5) -66.6309 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,11) 55.9983 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,12) 172.7682 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,5) 176.8363 calculate D2E/DX2 analytically ! ! D38 D(14,3,4,11) -60.5345 calculate D2E/DX2 analytically ! ! D39 D(14,3,4,12) 56.2354 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -54.3069 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) 66.4659 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,10) -176.8493 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,6) -176.9798 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,9) -56.2069 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,10) 60.4779 calculate D2E/DX2 analytically ! ! D46 D(12,4,5,6) 66.3143 calculate D2E/DX2 analytically ! ! D47 D(12,4,5,9) -172.9129 calculate D2E/DX2 analytically ! ! D48 D(12,4,5,10) -56.2281 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) 55.1087 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) -64.783 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 177.5498 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,1) -65.5753 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) 174.533 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,8) 56.8658 calculate D2E/DX2 analytically ! ! D55 D(10,5,6,1) 177.9026 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,7) 58.0108 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,8) -59.6563 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003746 0.010403 -0.006921 2 6 0 0.005170 0.011235 1.521461 3 6 0 1.435541 -0.007481 2.083646 4 6 0 2.245294 -1.190531 1.529655 5 6 0 2.237009 -1.202690 -0.007045 6 6 0 0.801221 -1.179453 -0.556996 7 1 0 0.273794 -2.101071 -0.273770 8 1 0 0.813958 -1.144397 -1.656465 9 1 0 2.783729 -0.323288 -0.378559 10 1 0 2.770993 -2.082580 -0.386876 11 1 0 3.276709 -1.153122 1.902626 12 1 0 1.811643 -2.130844 1.900482 13 1 0 1.943555 0.932261 1.820732 14 1 0 1.405121 -0.046131 3.179562 15 1 0 -0.548962 0.885445 1.883117 16 1 0 -0.544900 -0.877319 1.861517 17 8 0 -1.360935 -0.021397 -0.426111 18 1 0 -1.367783 -0.038359 -1.396081 19 1 0 0.480857 0.944266 -0.356840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528384 0.000000 3 C 2.533936 1.536998 0.000000 4 C 2.971170 2.542138 1.536950 0.000000 5 C 2.541468 2.964971 2.538083 1.536770 0.000000 6 C 1.534376 2.524168 2.957850 2.537633 1.537684 7 H 2.145334 2.785112 3.360087 2.822806 2.175418 8 H 2.170484 3.476901 3.958204 3.493167 2.179234 9 H 2.824495 3.382658 2.824854 2.164094 1.100124 10 H 3.490358 3.959241 3.491840 2.178348 1.097094 11 H 3.963893 3.493419 2.176042 1.097416 2.174919 12 H 3.389929 2.827632 2.164179 1.099889 2.163577 13 H 2.820106 2.166839 1.100144 2.163797 2.825757 14 H 3.481483 2.170818 1.097018 2.176634 3.490577 15 H 2.154861 1.096403 2.185356 3.498926 3.961648 16 H 2.140123 1.098973 2.174420 2.827263 3.366958 17 O 1.427965 2.379148 3.757573 4.265768 3.810022 18 H 1.952750 3.224828 4.468566 4.789756 4.034801 19 H 1.105521 2.150545 2.788049 3.351039 2.795684 6 7 8 9 10 6 C 0.000000 7 H 1.098989 0.000000 8 H 1.100101 1.766027 0.000000 9 H 2.166840 3.077542 2.487421 0.000000 10 H 2.173610 2.499827 2.514365 1.759357 0.000000 11 H 3.489767 3.827898 4.328088 2.476985 2.522193 12 H 2.822286 2.663313 3.823654 3.066959 2.480864 13 H 3.379032 4.046745 4.204688 2.668179 3.827199 14 H 3.951073 4.174707 4.994279 3.825912 4.328072 15 H 3.470007 3.774701 4.301912 4.205121 4.998413 16 H 2.784337 2.593700 3.780744 4.050267 4.183667 17 O 2.456245 2.649640 2.739536 4.155916 4.617666 18 H 2.590509 2.865160 2.459901 4.283876 4.725124 19 H 2.157053 3.053499 2.482437 2.628761 3.795711 11 12 13 14 15 11 H 0.000000 12 H 1.761352 0.000000 13 H 2.476455 3.066981 0.000000 14 H 2.521673 2.479382 1.758858 0.000000 15 H 4.334962 3.830243 2.493737 2.523300 0.000000 16 H 3.831768 2.669483 3.077117 2.496136 1.762901 17 O 5.311455 4.464085 4.108214 4.544508 2.610401 18 H 5.804780 5.035333 4.717516 5.350287 3.503858 19 H 4.161852 4.040148 2.623252 3.786989 2.466048 16 17 18 19 16 H 0.000000 17 O 2.575220 0.000000 18 H 3.463082 0.970143 0.000000 19 H 3.048189 2.080745 2.337316 0.000000 Stoichiometry C6H12O Framework group C1[X(C6H12O)] Deg. of freedom 51 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 -1.037909 -0.014852 0.321869 2 6 0 -0.319417 -1.269521 -0.173643 3 6 0 1.167332 -1.258450 0.215998 4 6 0 1.871857 0.014936 -0.278317 5 6 0 1.146246 1.279532 0.207429 6 6 0 -0.340424 1.254536 -0.184566 7 1 0 -0.442710 1.284142 -1.278384 8 1 0 -0.853843 2.144809 0.207911 9 1 0 1.233328 1.348502 1.301931 10 1 0 1.627194 2.178038 -0.198761 11 1 0 2.916886 0.025603 0.056529 12 1 0 1.894921 0.011820 -1.377960 13 1 0 1.258406 -1.319545 1.310663 14 1 0 1.664853 -2.149850 -0.185657 15 1 0 -0.824741 -2.156970 0.225333 16 1 0 -0.421993 -1.309450 -1.267089 17 8 0 -2.389838 -0.098274 -0.130252 18 1 0 -2.847068 0.703782 0.167778 19 1 0 -1.012638 -0.011777 1.427097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2685874 2.2178662 1.5995550 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1521575613 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/324166/Gau-3968.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -311.090230485 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.71D-15 1.67D-09 XBig12= 3.95D+01 2.69D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.71D-15 1.67D-09 XBig12= 1.38D+00 3.54D-01. 57 vectors produced by pass 2 Test12= 4.71D-15 1.67D-09 XBig12= 1.18D-02 1.84D-02. 57 vectors produced by pass 3 Test12= 4.71D-15 1.67D-09 XBig12= 2.20D-05 5.26D-04. 57 vectors produced by pass 4 Test12= 4.71D-15 1.67D-09 XBig12= 2.15D-08 1.50D-05. 21 vectors produced by pass 5 Test12= 4.71D-15 1.67D-09 XBig12= 1.31D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 4.71D-15 1.67D-09 XBig12= 7.09D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 309 with 60 vectors. Isotropic polarizability for W= 0.000000 64.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13490 -10.22638 -10.18106 -10.17854 -10.17815 Alpha occ. eigenvalues -- -10.17750 -10.17214 -1.00798 -0.82055 -0.73833 Alpha occ. eigenvalues -- -0.72572 -0.61185 -0.59754 -0.55113 -0.50019 Alpha occ. eigenvalues -- -0.47059 -0.44099 -0.43508 -0.41222 -0.38425 Alpha occ. eigenvalues -- -0.37608 -0.36156 -0.34134 -0.33247 -0.31911 Alpha occ. eigenvalues -- -0.31343 -0.29427 -0.25700 Alpha virt. eigenvalues -- 0.07853 0.08781 0.11188 0.13496 0.14985 Alpha virt. eigenvalues -- 0.16200 0.17083 0.17738 0.18092 0.18236 Alpha virt. eigenvalues -- 0.18928 0.19100 0.21002 0.24115 0.25013 Alpha virt. eigenvalues -- 0.26186 0.28130 0.28764 0.30941 0.52318 Alpha virt. eigenvalues -- 0.52882 0.54678 0.54955 0.57118 0.57863 Alpha virt. eigenvalues -- 0.60264 0.63425 0.65511 0.67738 0.70345 Alpha virt. eigenvalues -- 0.71967 0.73361 0.75734 0.76897 0.82780 Alpha virt. eigenvalues -- 0.83686 0.85718 0.85831 0.86720 0.88374 Alpha virt. eigenvalues -- 0.90482 0.90692 0.92979 0.93964 0.96230 Alpha virt. eigenvalues -- 0.96761 0.97763 0.99005 1.02833 1.07929 Alpha virt. eigenvalues -- 1.16082 1.16458 1.24194 1.35353 1.36652 Alpha virt. eigenvalues -- 1.38680 1.42244 1.47163 1.53563 1.62094 Alpha virt. eigenvalues -- 1.68113 1.71651 1.72399 1.74332 1.80976 Alpha virt. eigenvalues -- 1.86201 1.89208 1.90394 1.90795 1.95475 Alpha virt. eigenvalues -- 1.97722 1.99779 2.00343 2.02954 2.09426 Alpha virt. eigenvalues -- 2.10947 2.13248 2.21425 2.25560 2.28458 Alpha virt. eigenvalues -- 2.33805 2.37295 2.38050 2.39574 2.42735 Alpha virt. eigenvalues -- 2.46862 2.49153 2.59274 2.65569 2.65945 Alpha virt. eigenvalues -- 2.71873 2.73091 2.82264 2.95046 3.81267 Alpha virt. eigenvalues -- 4.14957 4.25793 4.27533 4.54744 4.55845 Alpha virt. eigenvalues -- 4.59787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.721463 0.385067 -0.032773 -0.014019 -0.027037 0.370974 2 C 0.385067 5.072430 0.350533 -0.040476 -0.012727 -0.042110 3 C -0.032773 0.350533 5.021337 0.381196 -0.047804 -0.009441 4 C -0.014019 -0.040476 0.381196 4.992395 0.387400 -0.044051 5 C -0.027037 -0.012727 -0.047804 0.387400 5.032293 0.324666 6 C 0.370974 -0.042110 -0.009441 -0.044051 0.324666 5.159446 7 H -0.035349 -0.009985 0.000019 -0.004793 -0.032824 0.357589 8 H -0.034078 0.005828 -0.000008 0.004786 -0.028899 0.357285 9 H -0.005400 -0.000953 -0.004508 -0.040896 0.371529 -0.041001 10 H 0.003591 -0.000011 0.004940 -0.032422 0.365928 -0.026988 11 H 0.000309 0.004570 -0.032279 0.368076 -0.033004 0.004791 12 H -0.001036 -0.003954 -0.041031 0.372711 -0.041282 -0.004332 13 H -0.005901 -0.039132 0.370198 -0.041520 -0.004497 -0.001070 14 H 0.004275 -0.030164 0.369653 -0.032056 0.004811 0.000036 15 H -0.030217 0.363429 -0.029235 0.004558 -0.000065 0.006101 16 H -0.036225 0.361556 -0.035719 -0.004819 0.000191 -0.010418 17 O 0.242719 -0.049988 0.002541 0.000032 0.003532 -0.044442 18 H -0.024805 0.007924 -0.000333 0.000024 -0.000020 -0.003719 19 H 0.365546 -0.059085 -0.000285 -0.000791 0.001897 -0.070584 7 8 9 10 11 12 1 C -0.035349 -0.034078 -0.005400 0.003591 0.000309 -0.001036 2 C -0.009985 0.005828 -0.000953 -0.000011 0.004570 -0.003954 3 C 0.000019 -0.000008 -0.004508 0.004940 -0.032279 -0.041031 4 C -0.004793 0.004786 -0.040896 -0.032422 0.368076 0.372711 5 C -0.032824 -0.028899 0.371529 0.365928 -0.033004 -0.041282 6 C 0.357589 0.357285 -0.041001 -0.026988 0.004791 -0.004332 7 H 0.602123 -0.038782 0.005801 -0.004518 -0.000017 0.004619 8 H -0.038782 0.625919 -0.004217 -0.003003 -0.000162 -0.000042 9 H 0.005801 -0.004217 0.615851 -0.037491 -0.004369 0.006030 10 H -0.004518 -0.003003 -0.037491 0.602881 -0.001912 -0.004485 11 H -0.000017 -0.000162 -0.004369 -0.001912 0.606352 -0.036900 12 H 0.004619 -0.000042 0.006030 -0.004485 -0.036900 0.612591 13 H 0.000172 -0.000029 0.004928 -0.000080 -0.004319 0.006043 14 H -0.000048 0.000012 -0.000071 -0.000171 -0.001970 -0.004529 15 H -0.000109 -0.000187 -0.000034 0.000014 -0.000150 -0.000054 16 H 0.006380 -0.000088 0.000171 -0.000053 -0.000021 0.004604 17 O 0.003417 -0.001136 -0.000007 -0.000057 0.000001 -0.000009 18 H -0.000678 0.005870 -0.000001 -0.000006 -0.000001 0.000000 19 H 0.007480 -0.006254 0.005552 -0.000213 -0.000007 0.000153 13 14 15 16 17 18 1 C -0.005901 0.004275 -0.030217 -0.036225 0.242719 -0.024805 2 C -0.039132 -0.030164 0.363429 0.361556 -0.049988 0.007924 3 C 0.370198 0.369653 -0.029235 -0.035719 0.002541 -0.000333 4 C -0.041520 -0.032056 0.004558 -0.004819 0.000032 0.000024 5 C -0.004497 0.004811 -0.000065 0.000191 0.003532 -0.000020 6 C -0.001070 0.000036 0.006101 -0.010418 -0.044442 -0.003719 7 H 0.000172 -0.000048 -0.000109 0.006380 0.003417 -0.000678 8 H -0.000029 0.000012 -0.000187 -0.000088 -0.001136 0.005870 9 H 0.004928 -0.000071 -0.000034 0.000171 -0.000007 -0.000001 10 H -0.000080 -0.000171 0.000014 -0.000053 -0.000057 -0.000006 11 H -0.004319 -0.001970 -0.000150 -0.000021 0.000001 -0.000001 12 H 0.006043 -0.004529 -0.000054 0.004604 -0.000009 0.000000 13 H 0.616593 -0.037178 -0.004230 0.005793 -0.000012 0.000002 14 H -0.037178 0.599913 -0.002682 -0.004451 -0.000048 0.000005 15 H -0.004230 -0.002682 0.591672 -0.035934 0.002100 -0.000228 16 H 0.005793 -0.004451 -0.035934 0.600682 0.002600 -0.000157 17 O -0.000012 -0.000048 0.002100 0.002600 8.285129 0.227681 18 H 0.000002 0.000005 -0.000228 -0.000157 0.227681 0.408137 19 H 0.005477 -0.000145 -0.006847 0.007359 -0.040261 -0.004131 19 1 C 0.365546 2 C -0.059085 3 C -0.000285 4 C -0.000791 5 C 0.001897 6 C -0.070584 7 H 0.007480 8 H -0.006254 9 H 0.005552 10 H -0.000213 11 H -0.000007 12 H 0.000153 13 H 0.005477 14 H -0.000145 15 H -0.006847 16 H 0.007359 17 O -0.040261 18 H -0.004131 19 H 0.692742 Mulliken charges: 1 1 C 0.152897 2 C -0.262752 3 C -0.267000 4 C -0.255335 5 C -0.264089 6 C -0.282731 7 H 0.139502 8 H 0.117185 9 H 0.129088 10 H 0.134058 11 H 0.131014 12 H 0.130903 13 H 0.128762 14 H 0.134808 15 H 0.142100 16 H 0.138551 17 O -0.633791 18 H 0.384434 19 H 0.102397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255294 2 C 0.017899 3 C -0.003430 4 C 0.006582 5 C -0.000943 6 C -0.026044 17 O -0.249357 APT charges: 1 1 C 0.526226 2 C 0.068226 3 C 0.130363 4 C 0.112911 5 C 0.125844 6 C 0.050507 7 H -0.037995 8 H -0.070649 9 H -0.052198 10 H -0.059448 11 H -0.059841 12 H -0.050787 13 H -0.053159 14 H -0.057033 15 H -0.043671 16 H -0.033870 17 O -0.606418 18 H 0.223927 19 H -0.112935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.413290 2 C -0.009314 3 C 0.020171 4 C 0.002282 5 C 0.014198 6 C -0.058137 17 O -0.382491 Electronic spatial extent (au): = 812.2317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7171 Y= 1.1831 Z= 0.7210 Tot= 1.5600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.7646 YY= -43.6445 ZZ= -44.4900 XY= -4.0324 XZ= -2.1051 YZ= 0.2604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1316 YY= 0.9885 ZZ= 0.1430 XY= -4.0324 XZ= -2.1051 YZ= 0.2604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3760 YYY= -0.3007 ZZZ= -0.6149 XYY= -6.0917 XXY= 12.2528 XXZ= 5.3159 XZZ= -2.9904 YZZ= -0.0168 YYZ= -0.1592 XYZ= -0.7128 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.2870 YYYY= -356.6120 ZZZZ= -102.4741 XXXY= -37.1061 XXXZ= -11.2468 YYYX= -2.0520 YYYZ= 0.1440 ZZZX= 0.3889 ZZZY= 0.2214 XXYY= -151.2502 XXZZ= -118.3538 YYZZ= -77.9523 XXYZ= 2.2196 YYXZ= -2.6892 ZZXY= -0.4187 N-N= 3.291521575613D+02 E-N=-1.380959392199D+03 KE= 3.081223033715D+02 Exact polarizability: 70.183 -1.636 66.216 -0.062 0.544 57.674 Approx polarizability: 89.598 -1.483 86.951 1.006 1.378 88.028 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.6100 0.0001 0.0003 0.0008 13.3618 20.0477 Low frequencies --- 161.6299 230.4707 298.2281 Diagonal vibrational polarizability: 12.1995308 8.2263991 25.2768778 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 -- 161.6021 230.4670 298.2270 Red. masses -- 2.8055 1.7589 1.0810 Frc consts -- 0.0432 0.0550 0.0566 IR Inten -- 0.9308 1.4333 108.0060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.00 0.05 0.00 0.00 -0.03 0.02 2 6 0.00 -0.03 0.17 -0.03 -0.02 0.12 0.01 -0.01 -0.02 3 6 0.03 0.03 0.02 0.04 -0.02 -0.12 0.00 0.00 0.00 4 6 -0.06 0.00 -0.18 0.00 0.05 0.00 0.00 0.01 0.01 5 6 0.04 -0.02 0.02 -0.04 -0.02 0.12 -0.01 0.01 -0.01 6 6 0.00 0.03 0.17 0.03 -0.03 -0.12 -0.02 -0.03 0.02 7 1 -0.09 0.14 0.18 0.20 -0.18 -0.14 -0.04 -0.02 0.02 8 1 0.04 0.00 0.30 -0.03 0.03 -0.32 -0.02 -0.03 0.04 9 1 0.18 -0.12 0.01 -0.21 -0.20 0.14 0.01 0.04 -0.02 10 1 0.00 0.00 0.03 0.02 0.04 0.33 -0.04 0.01 -0.05 11 1 0.02 0.00 -0.43 0.00 0.03 0.00 -0.01 0.02 0.02 12 1 -0.33 -0.01 -0.18 0.00 0.18 0.00 0.01 0.00 0.01 13 1 0.17 0.13 0.01 0.22 -0.19 -0.14 -0.01 -0.01 0.00 14 1 0.00 -0.01 0.04 -0.02 0.04 -0.33 0.02 0.01 -0.01 15 1 0.05 0.00 0.29 0.03 0.03 0.32 0.02 -0.04 -0.06 16 1 -0.08 -0.14 0.18 -0.20 -0.19 0.14 0.02 0.03 -0.02 17 8 0.04 0.00 -0.21 0.00 0.01 0.01 0.00 0.01 0.05 18 1 -0.03 -0.02 -0.26 0.03 0.08 -0.14 0.29 0.49 -0.80 19 1 -0.24 -0.01 0.06 0.00 0.18 0.00 0.02 -0.04 0.02 4 5 6 A A A Frequencies -- 334.3177 343.6237 405.5821 Red. masses -- 1.7552 3.5446 3.6108 Frc consts -- 0.1156 0.2466 0.3500 IR Inten -- 2.0789 13.9378 0.4073 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 0.00 0.17 0.01 -0.18 0.00 0.07 2 6 0.04 -0.01 -0.06 -0.01 0.19 0.01 0.01 0.13 0.01 3 6 -0.01 0.06 0.10 -0.04 -0.05 0.00 0.06 0.15 -0.01 4 6 -0.07 0.00 -0.10 -0.01 -0.09 -0.01 0.24 0.00 -0.08 5 6 -0.01 -0.06 0.10 0.03 -0.06 0.01 0.07 -0.14 -0.01 6 6 0.03 0.01 -0.06 0.00 0.19 -0.02 0.02 -0.13 0.01 7 1 0.15 0.03 -0.07 0.00 0.26 -0.02 0.05 -0.27 0.00 8 1 -0.01 0.00 -0.09 0.14 0.23 0.05 0.15 0.01 -0.14 9 1 -0.12 -0.33 0.13 -0.02 -0.14 0.02 0.05 -0.30 0.01 10 1 0.05 0.02 0.36 0.16 -0.08 0.11 -0.05 0.00 0.15 11 1 0.01 0.00 -0.36 0.00 -0.09 -0.02 0.18 0.00 0.09 12 1 -0.36 0.00 -0.11 -0.02 -0.10 -0.01 0.37 0.01 -0.07 13 1 -0.13 0.33 0.13 0.00 -0.12 -0.01 0.03 0.31 0.00 14 1 0.06 -0.02 0.37 -0.16 -0.08 -0.08 -0.05 0.01 0.16 15 1 0.00 -0.01 -0.10 -0.16 0.23 -0.09 0.15 -0.01 -0.14 16 1 0.17 -0.03 -0.08 0.01 0.29 0.01 0.03 0.26 0.00 17 8 -0.01 0.01 0.07 0.02 -0.29 0.03 -0.20 -0.01 -0.01 18 1 0.07 0.08 0.01 -0.17 -0.21 -0.46 -0.19 0.02 -0.07 19 1 0.13 -0.01 -0.08 0.02 0.26 0.01 -0.27 0.00 0.07 7 8 9 A A A Frequencies -- 455.5866 475.9138 558.1618 Red. masses -- 3.3004 1.8468 1.9998 Frc consts -- 0.4036 0.2465 0.3671 IR Inten -- 1.5326 5.3928 5.4361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.02 0.00 0.16 -0.07 0.00 -0.05 2 6 0.16 0.06 0.03 0.01 0.10 -0.02 0.06 -0.01 0.00 3 6 0.19 -0.13 0.05 -0.02 -0.02 0.02 0.09 -0.08 0.04 4 6 0.01 -0.08 0.00 -0.08 0.00 -0.01 -0.05 0.00 0.04 5 6 -0.18 -0.14 -0.06 -0.04 0.01 0.01 0.09 0.08 0.04 6 6 -0.17 0.06 -0.02 0.00 -0.10 -0.02 0.06 0.01 0.00 7 1 -0.33 0.20 0.00 0.09 -0.49 -0.04 0.22 -0.03 -0.02 8 1 -0.06 0.04 0.19 -0.07 0.01 -0.38 0.02 0.05 -0.13 9 1 -0.28 -0.26 -0.04 -0.02 0.07 0.01 0.21 0.34 0.02 10 1 -0.09 -0.11 0.11 -0.06 -0.01 -0.06 0.06 -0.03 -0.24 11 1 0.01 0.19 0.02 -0.03 0.01 -0.17 0.07 0.00 -0.35 12 1 0.04 -0.17 0.00 -0.24 -0.01 -0.01 -0.42 0.00 0.03 13 1 0.30 -0.24 0.04 0.01 -0.09 0.01 0.22 -0.34 0.02 14 1 0.09 -0.11 -0.11 -0.05 0.00 -0.07 0.06 0.03 -0.25 15 1 0.07 0.04 -0.12 -0.07 -0.01 -0.37 0.02 -0.05 -0.14 16 1 0.31 0.14 0.01 0.10 0.48 -0.04 0.22 0.05 -0.02 17 8 -0.02 0.13 -0.01 0.11 0.02 -0.05 -0.17 -0.01 0.01 18 1 0.05 0.11 0.13 0.00 -0.07 0.03 -0.09 0.04 -0.01 19 1 -0.01 0.07 -0.01 -0.07 -0.01 0.16 -0.11 0.00 -0.06 10 11 12 A A A Frequencies -- 799.1550 801.9158 855.3923 Red. masses -- 2.3786 1.4406 2.2954 Frc consts -- 0.8950 0.5458 0.9896 IR Inten -- 0.8344 0.5734 1.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.13 0.00 0.07 0.01 0.01 0.01 -0.05 2 6 0.03 0.16 0.01 0.05 0.02 -0.06 -0.11 0.06 -0.01 3 6 -0.04 0.14 -0.01 0.06 -0.05 -0.07 0.00 -0.11 0.06 4 6 -0.04 -0.01 0.08 0.00 -0.05 0.00 0.23 0.01 -0.03 5 6 -0.04 -0.15 0.01 -0.05 -0.03 0.07 0.00 0.11 0.06 6 6 0.02 -0.16 0.02 -0.05 0.04 0.06 -0.10 -0.07 -0.01 7 1 0.01 0.12 0.03 0.20 -0.24 0.03 -0.15 0.04 -0.01 8 1 0.12 -0.20 0.25 -0.11 0.16 -0.30 -0.21 -0.18 0.10 9 1 0.08 0.20 -0.02 0.19 0.28 0.03 -0.08 0.15 0.06 10 1 -0.21 -0.22 -0.34 -0.10 -0.17 -0.30 -0.22 0.23 0.07 11 1 0.03 -0.01 -0.15 0.00 0.02 0.00 0.36 0.01 -0.45 12 1 -0.28 0.01 0.07 0.01 0.09 0.00 -0.21 0.00 -0.05 13 1 0.04 -0.14 -0.03 -0.20 0.29 -0.02 -0.08 -0.14 0.06 14 1 -0.19 0.18 -0.27 0.13 -0.18 0.33 -0.20 -0.23 0.08 15 1 0.13 0.23 0.29 0.09 0.13 0.26 -0.24 0.17 0.08 16 1 -0.03 -0.15 0.03 -0.20 -0.24 -0.03 -0.15 -0.03 -0.01 17 8 0.04 0.00 0.02 0.00 0.00 0.00 0.04 0.00 0.01 18 1 0.09 0.01 0.05 -0.05 -0.01 -0.03 0.03 -0.01 0.01 19 1 0.13 0.01 -0.13 0.00 -0.05 0.01 0.09 0.01 -0.05 13 14 15 A A A Frequencies -- 901.1382 903.7521 941.5314 Red. masses -- 1.5734 1.8781 1.4676 Frc consts -- 0.7528 0.9038 0.7665 IR Inten -- 6.2301 6.2976 0.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.11 0.00 -0.08 0.00 0.00 0.03 -0.01 2 6 -0.01 -0.04 -0.08 0.11 0.06 0.00 -0.04 0.01 -0.09 3 6 0.04 0.05 -0.03 -0.08 0.08 -0.01 0.02 -0.01 0.09 4 6 0.03 0.00 0.12 0.01 -0.12 0.00 0.00 0.06 -0.01 5 6 0.04 -0.04 -0.04 0.07 0.09 0.01 -0.02 -0.02 -0.09 6 6 -0.01 0.04 -0.07 -0.12 0.06 0.00 0.04 0.01 0.09 7 1 -0.33 0.04 -0.04 -0.10 -0.21 -0.01 0.13 -0.29 0.07 8 1 0.20 0.09 0.10 -0.33 0.04 -0.23 0.09 0.18 -0.22 9 1 -0.26 0.01 -0.01 0.02 -0.13 0.03 0.06 -0.32 -0.07 10 1 0.21 -0.09 0.07 0.22 0.09 0.21 -0.08 0.12 0.15 11 1 0.17 0.01 -0.34 0.01 -0.34 0.00 -0.01 0.31 0.01 12 1 -0.42 -0.02 0.10 0.00 -0.25 0.00 0.02 -0.27 0.00 13 1 -0.25 -0.06 -0.01 -0.02 -0.13 -0.03 -0.01 -0.33 0.07 14 1 0.20 0.11 0.04 -0.24 0.07 -0.20 0.05 0.13 -0.18 15 1 0.22 -0.09 0.11 0.32 0.04 0.22 -0.12 0.18 0.21 16 1 -0.32 -0.08 -0.04 0.09 -0.20 0.02 -0.08 -0.30 -0.07 17 8 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 18 1 -0.09 -0.03 -0.05 0.13 0.07 0.05 -0.06 -0.03 -0.05 19 1 -0.04 -0.01 0.11 0.00 -0.25 0.00 0.03 -0.26 -0.01 16 17 18 A A A Frequencies -- 990.2336 1039.7863 1058.8144 Red. masses -- 2.5464 1.7556 1.5102 Frc consts -- 1.4711 1.1183 0.9975 IR Inten -- 16.1905 5.2483 10.9031 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.05 0.01 -0.03 -0.02 0.13 0.00 2 6 0.12 0.13 0.00 -0.09 0.05 -0.02 0.02 -0.07 -0.04 3 6 -0.01 -0.13 -0.05 0.12 0.01 0.01 0.02 0.05 -0.01 4 6 -0.09 0.00 0.00 -0.09 0.00 0.03 -0.01 -0.08 -0.01 5 6 -0.02 0.12 -0.06 0.13 -0.01 0.01 -0.02 0.06 0.01 6 6 0.13 -0.11 0.01 -0.10 -0.06 -0.01 -0.01 -0.08 0.03 7 1 -0.15 0.01 0.04 -0.22 -0.11 0.00 0.09 0.07 0.02 8 1 0.16 -0.21 0.26 -0.34 -0.22 0.03 -0.10 -0.16 0.10 9 1 -0.31 -0.11 -0.02 0.18 -0.14 0.01 0.08 -0.08 0.01 10 1 0.00 0.25 0.25 0.37 -0.12 0.06 -0.32 0.25 0.08 11 1 -0.12 0.04 0.09 -0.12 -0.01 0.13 -0.02 -0.31 0.03 12 1 0.01 -0.01 0.01 0.06 0.01 0.03 0.03 -0.38 0.00 13 1 -0.33 0.09 -0.01 0.17 0.14 0.01 -0.06 -0.08 -0.01 14 1 0.01 -0.25 0.25 0.38 0.14 0.05 0.30 0.22 -0.07 15 1 0.14 0.25 0.28 -0.38 0.24 0.03 0.12 -0.12 -0.05 16 1 -0.21 -0.02 0.04 -0.19 0.08 -0.01 -0.05 0.00 -0.04 17 8 -0.12 -0.01 -0.04 -0.02 0.00 -0.01 0.02 0.01 0.02 18 1 0.00 0.04 0.02 0.01 0.01 0.00 -0.29 -0.11 -0.13 19 1 0.00 -0.01 0.02 0.07 0.00 -0.03 0.02 0.40 0.00 19 20 21 A A A Frequencies -- 1088.5069 1098.2475 1110.1875 Red. masses -- 1.2226 1.9166 4.4348 Frc consts -- 0.8535 1.3620 3.2205 IR Inten -- 5.1724 7.3509 66.8486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 -0.05 0.07 -0.01 0.39 0.04 0.11 2 6 0.04 -0.04 -0.02 0.10 -0.02 0.00 0.02 -0.11 0.03 3 6 -0.05 -0.01 0.00 -0.09 -0.09 0.01 -0.11 0.07 0.02 4 6 0.00 0.03 0.00 -0.02 0.14 0.00 0.09 0.04 0.00 5 6 0.04 -0.01 0.00 0.11 -0.05 0.00 -0.03 -0.11 0.02 6 6 -0.02 -0.04 0.01 -0.09 -0.05 -0.02 -0.06 0.06 0.01 7 1 -0.36 -0.24 0.04 -0.06 0.02 -0.02 0.04 -0.12 0.01 8 1 0.23 0.10 0.01 -0.20 -0.14 0.03 -0.24 -0.01 -0.08 9 1 -0.21 0.10 0.01 0.39 -0.21 -0.02 0.20 0.00 -0.01 10 1 -0.02 0.03 0.02 0.15 -0.07 0.00 -0.16 -0.12 -0.15 11 1 0.00 -0.31 0.01 -0.03 0.38 0.03 0.13 0.05 -0.13 12 1 0.01 0.34 -0.01 0.02 0.15 0.00 -0.07 -0.04 -0.01 13 1 0.21 0.09 -0.01 -0.38 -0.20 0.03 -0.16 -0.19 0.00 14 1 -0.02 0.01 -0.03 -0.15 -0.13 0.04 -0.05 0.18 -0.15 15 1 -0.21 0.12 0.02 0.28 -0.12 0.01 -0.15 -0.06 -0.10 16 1 0.41 -0.28 -0.05 0.08 -0.06 0.01 0.00 0.19 0.02 17 8 0.00 0.01 0.01 0.03 0.02 0.02 -0.22 -0.01 -0.11 18 1 -0.22 -0.08 -0.11 -0.14 -0.06 -0.06 -0.07 0.06 -0.01 19 1 0.06 -0.15 0.01 -0.05 0.32 -0.01 0.49 0.19 0.09 22 23 24 A A A Frequencies -- 1165.8449 1192.5147 1266.9433 Red. masses -- 1.4711 1.6720 1.2970 Frc consts -- 1.1780 1.4009 1.2266 IR Inten -- 10.1313 5.1248 28.5370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.03 -0.05 0.09 0.02 0.05 -0.05 2 6 0.04 -0.02 0.09 0.04 0.03 -0.05 0.00 -0.03 -0.04 3 6 -0.04 -0.02 -0.07 -0.01 -0.04 0.08 0.00 0.02 0.07 4 6 0.02 0.04 0.06 -0.03 0.05 -0.08 0.00 -0.03 -0.08 5 6 0.03 -0.03 -0.06 0.04 -0.02 0.09 0.00 0.01 0.05 6 6 -0.04 0.01 0.06 -0.05 0.00 -0.12 0.03 -0.01 0.04 7 1 0.02 -0.15 0.04 -0.04 0.26 -0.11 -0.36 -0.30 0.07 8 1 0.15 0.21 -0.15 0.36 0.16 0.07 0.05 0.02 0.00 9 1 0.02 -0.16 -0.05 0.27 0.09 0.06 -0.25 0.24 0.05 10 1 -0.21 0.16 0.07 -0.37 0.11 -0.11 0.18 -0.13 -0.04 11 1 0.08 -0.25 -0.11 -0.09 -0.28 0.14 -0.05 0.11 0.07 12 1 -0.15 0.00 0.06 0.19 -0.01 -0.07 0.14 0.05 -0.07 13 1 -0.26 0.04 -0.05 -0.05 -0.20 0.07 -0.03 -0.18 0.05 14 1 0.34 0.12 0.08 0.22 0.16 -0.07 -0.04 0.07 -0.09 15 1 -0.25 0.08 -0.09 -0.07 0.18 0.15 0.14 -0.10 -0.01 16 1 0.01 0.21 0.08 -0.19 -0.07 -0.02 -0.22 0.05 -0.03 17 8 0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.00 18 1 0.40 0.14 0.20 0.23 0.08 0.11 0.34 0.11 0.17 19 1 -0.24 0.08 -0.08 0.02 -0.06 0.09 -0.36 0.33 -0.05 25 26 27 A A A Frequencies -- 1290.6762 1297.6725 1311.9356 Red. masses -- 1.2468 1.2612 1.2608 Frc consts -- 1.2237 1.2513 1.2785 IR Inten -- 3.9183 2.8051 14.6456 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.02 -0.01 -0.01 0.01 0.09 2 6 -0.06 0.00 -0.02 -0.01 -0.02 0.05 0.00 -0.01 -0.08 3 6 0.05 0.00 0.01 0.01 0.03 -0.08 -0.02 0.02 -0.02 4 6 -0.05 -0.01 0.05 -0.01 -0.03 0.00 0.01 -0.02 0.05 5 6 0.05 0.01 -0.01 0.00 0.03 0.09 -0.02 0.02 -0.02 6 6 -0.05 -0.01 0.01 0.00 -0.02 -0.05 0.00 -0.02 -0.01 7 1 -0.13 -0.11 0.01 -0.35 -0.11 -0.02 0.18 0.15 -0.02 8 1 0.29 0.22 -0.06 0.28 0.10 0.06 -0.07 -0.08 0.05 9 1 0.19 -0.15 -0.01 0.19 0.07 0.07 0.11 -0.11 -0.02 10 1 -0.29 0.23 0.07 -0.02 0.00 -0.02 0.05 0.01 0.03 11 1 -0.05 0.00 0.04 -0.01 0.46 0.01 0.04 0.13 -0.05 12 1 -0.07 0.06 0.06 0.01 -0.56 0.00 -0.08 -0.02 0.04 13 1 0.30 0.17 0.00 -0.18 0.06 -0.06 0.23 0.18 -0.04 14 1 -0.34 -0.24 0.06 -0.04 -0.04 0.03 -0.14 -0.06 -0.02 15 1 0.35 -0.25 -0.05 -0.18 0.03 -0.07 -0.22 0.17 0.07 16 1 -0.15 0.06 -0.02 0.27 -0.05 0.02 0.30 -0.35 -0.09 17 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 18 1 0.13 0.04 0.06 0.01 0.00 0.00 0.38 0.13 0.19 19 1 0.22 0.12 -0.03 0.01 -0.16 -0.01 -0.24 0.41 0.10 28 29 30 A A A Frequencies -- 1355.1264 1366.8168 1384.0655 Red. masses -- 1.3279 1.2473 1.3940 Frc consts -- 1.4367 1.3729 1.5733 IR Inten -- 3.1904 0.9409 0.4313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.03 0.00 0.02 0.00 0.02 0.00 2 6 -0.06 0.05 0.01 -0.08 0.06 0.03 0.07 -0.03 -0.01 3 6 -0.03 -0.04 -0.01 -0.02 -0.03 -0.01 -0.10 -0.01 0.01 4 6 0.00 -0.02 0.02 0.00 -0.03 -0.03 0.00 -0.07 0.00 5 6 0.01 -0.05 0.01 0.03 0.01 -0.01 0.10 -0.02 0.00 6 6 0.09 0.07 -0.05 -0.03 -0.02 0.04 -0.05 -0.02 0.00 7 1 -0.32 -0.11 -0.01 0.15 0.01 0.02 0.20 0.15 -0.02 8 1 -0.41 -0.25 0.03 0.08 0.07 -0.02 -0.01 0.03 -0.03 9 1 0.16 -0.06 -0.01 -0.25 0.13 0.01 -0.34 0.19 0.02 10 1 -0.41 0.16 -0.04 0.10 -0.01 0.04 -0.22 0.18 0.06 11 1 0.01 0.07 0.00 0.00 0.16 -0.02 -0.01 0.57 0.00 12 1 -0.04 0.13 0.02 0.09 0.08 -0.03 -0.01 0.02 0.00 13 1 0.07 0.06 -0.01 -0.16 -0.06 0.00 0.34 0.20 -0.02 14 1 0.25 0.11 0.02 0.38 0.18 0.01 0.13 0.15 -0.07 15 1 0.27 -0.14 0.00 0.27 -0.15 0.00 -0.06 0.06 0.03 16 1 0.21 -0.12 -0.01 0.38 -0.16 0.00 -0.26 0.15 0.02 17 8 0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 18 1 0.08 0.03 0.03 0.20 0.06 0.09 -0.05 -0.02 -0.02 19 1 -0.28 -0.23 0.01 0.52 0.16 0.02 -0.08 -0.17 0.00 31 32 33 A A A Frequencies -- 1397.8989 1401.2698 1417.6043 Red. masses -- 1.4314 1.4867 1.4694 Frc consts -- 1.6480 1.7200 1.7399 IR Inten -- 0.8032 6.3945 20.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.00 0.02 0.09 0.12 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 0.01 -0.06 -0.01 0.01 3 6 -0.04 -0.07 -0.01 0.12 0.06 -0.01 0.01 0.00 0.00 4 6 0.00 0.16 0.00 -0.06 0.01 -0.01 0.00 0.00 0.00 5 6 0.03 -0.06 0.01 0.12 -0.06 -0.01 -0.02 0.04 0.00 6 6 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.08 -0.08 -0.02 7 1 0.09 -0.04 0.01 0.18 0.08 -0.01 0.33 0.25 -0.05 8 1 -0.11 -0.06 0.03 -0.19 -0.06 -0.02 0.19 0.04 0.06 9 1 -0.28 0.22 0.02 -0.44 0.19 0.01 0.02 -0.11 0.00 10 1 0.07 -0.11 -0.03 -0.33 0.18 0.00 0.22 -0.11 -0.04 11 1 0.01 -0.28 -0.01 -0.09 -0.04 0.06 0.02 -0.06 -0.04 12 1 0.01 -0.71 0.00 0.07 -0.03 -0.01 0.05 0.06 -0.01 13 1 0.30 0.25 -0.02 -0.44 -0.20 0.02 -0.04 -0.08 0.01 14 1 0.00 -0.07 0.03 -0.34 -0.21 0.01 0.04 0.00 0.04 15 1 0.17 -0.09 -0.02 -0.14 0.03 -0.01 0.26 -0.18 0.02 16 1 -0.03 -0.07 -0.01 0.20 -0.08 -0.01 0.13 0.05 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 18 1 0.04 0.01 0.02 0.01 0.00 0.00 0.10 0.04 0.05 19 1 -0.03 0.00 0.00 -0.16 -0.01 0.03 -0.46 -0.54 0.00 34 35 36 A A A Frequencies -- 1457.9478 1512.9878 1516.9522 Red. masses -- 1.5846 1.0904 1.0931 Frc consts -- 1.9845 1.4707 1.4820 IR Inten -- 7.5439 0.2144 1.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.15 0.03 0.01 -0.03 0.00 -0.02 0.00 0.00 2 6 0.06 -0.07 0.01 -0.03 -0.02 -0.03 0.01 -0.02 -0.01 3 6 0.01 0.03 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.06 0.00 0.04 5 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.02 6 6 0.06 -0.02 0.00 0.02 -0.03 0.03 0.00 0.03 -0.01 7 1 -0.10 0.12 0.02 -0.25 0.36 0.05 0.07 -0.21 -0.02 8 1 -0.27 -0.17 -0.06 -0.07 0.13 -0.42 0.02 -0.06 0.20 9 1 -0.03 -0.07 0.00 -0.17 -0.23 0.04 -0.12 -0.27 0.04 10 1 0.00 -0.03 -0.06 -0.06 -0.09 -0.27 -0.08 -0.07 -0.28 11 1 -0.01 -0.06 0.05 -0.01 0.00 0.03 0.16 0.01 -0.57 12 1 -0.06 -0.01 0.00 -0.03 -0.06 0.00 0.59 0.00 0.04 13 1 0.03 -0.12 -0.01 0.15 -0.20 -0.04 0.02 0.04 0.00 14 1 -0.14 -0.10 0.09 0.06 -0.07 0.24 -0.03 0.00 -0.02 15 1 -0.11 -0.01 -0.07 0.08 0.11 0.36 0.00 0.04 0.10 16 1 -0.20 0.11 0.02 0.21 0.29 -0.05 0.01 0.11 -0.01 17 8 -0.01 -0.04 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.43 0.14 0.20 -0.05 -0.02 -0.03 0.02 0.00 0.01 19 1 0.51 -0.41 0.03 -0.03 0.10 0.00 0.05 0.01 0.00 37 38 39 A A A Frequencies -- 1519.1950 1523.9689 1539.6941 Red. masses -- 1.1009 1.0893 1.1014 Frc consts -- 1.4970 1.4906 1.5384 IR Inten -- 3.6813 7.9468 1.6932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.01 0.03 0.02 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 3 6 -0.03 0.04 -0.03 -0.02 0.03 -0.02 0.01 -0.03 0.01 4 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 5 6 0.02 0.03 0.02 -0.02 -0.04 -0.03 0.01 0.03 0.01 6 6 -0.02 0.03 -0.01 -0.01 0.02 -0.02 -0.01 0.03 -0.02 7 1 0.15 -0.23 -0.03 0.11 -0.21 -0.03 0.16 -0.30 -0.04 8 1 0.07 -0.05 0.25 0.02 -0.08 0.22 0.05 -0.09 0.32 9 1 -0.17 -0.26 0.04 0.19 0.36 -0.06 -0.11 -0.21 0.03 10 1 -0.07 -0.07 -0.29 0.06 0.12 0.38 -0.04 -0.06 -0.23 11 1 -0.05 0.03 0.17 0.00 0.00 -0.06 -0.08 0.00 0.32 12 1 -0.18 0.00 -0.01 0.06 0.00 0.00 -0.34 0.00 -0.02 13 1 0.23 -0.40 -0.06 0.19 -0.33 -0.05 -0.12 0.23 0.03 14 1 0.11 -0.11 0.44 0.06 -0.11 0.36 -0.05 0.06 -0.24 15 1 -0.05 -0.06 -0.25 0.05 0.11 0.33 0.06 0.10 0.36 16 1 -0.12 -0.25 0.03 0.16 0.31 -0.04 0.17 0.34 -0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.03 0.01 0.02 19 1 -0.02 0.04 0.00 0.01 -0.01 -0.01 0.06 -0.01 0.00 40 41 42 A A A Frequencies -- 2951.9389 3019.3763 3023.3616 Red. masses -- 1.0827 1.0637 1.0687 Frc consts -- 5.5590 5.7133 5.7554 IR Inten -- 50.9506 42.0178 13.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 5 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.01 0.02 6 6 0.00 0.00 -0.01 0.03 -0.05 0.01 0.00 0.00 -0.01 7 1 0.01 0.00 0.06 -0.03 0.00 -0.38 0.00 0.00 0.04 8 1 -0.03 0.05 0.02 -0.34 0.59 0.28 -0.03 0.06 0.03 9 1 0.00 0.00 0.04 -0.03 -0.02 -0.41 -0.02 -0.01 -0.31 10 1 0.00 0.01 -0.01 -0.09 -0.17 0.09 -0.08 -0.14 0.07 11 1 0.00 0.00 0.00 -0.03 0.00 -0.02 0.07 0.01 0.03 12 1 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 -0.33 13 1 0.00 0.00 0.04 -0.01 0.01 -0.12 0.06 -0.03 0.81 14 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.11 -0.20 -0.11 15 1 -0.02 -0.03 0.01 0.01 0.01 -0.01 0.01 0.03 -0.01 16 1 0.01 0.00 0.06 0.01 0.00 0.06 -0.01 -0.01 -0.13 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.99 0.00 0.00 0.00 0.00 0.00 0.02 43 44 45 A A A Frequencies -- 3024.5182 3029.3850 3041.0106 Red. masses -- 1.0684 1.0612 1.0638 Frc consts -- 5.7583 5.7381 5.7963 IR Inten -- 20.3179 33.9444 21.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.05 3 6 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.02 0.00 4 6 -0.01 0.00 0.04 -0.04 0.00 0.03 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.05 0.01 0.02 0.02 0.00 0.00 0.01 6 6 0.02 -0.03 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 7 1 -0.03 0.00 -0.38 0.01 0.00 0.17 0.00 0.00 -0.02 8 1 -0.17 0.30 0.14 0.02 -0.04 -0.02 0.06 -0.10 -0.04 9 1 0.05 0.03 0.62 -0.03 -0.02 -0.39 0.00 0.00 -0.06 10 1 0.04 0.08 -0.05 -0.11 -0.21 0.11 0.00 0.00 0.00 11 1 0.13 0.00 0.05 0.42 0.00 0.15 -0.04 0.00 -0.01 12 1 0.01 0.00 -0.52 0.00 0.00 -0.56 0.00 0.00 0.03 13 1 0.00 0.00 0.04 -0.03 0.02 -0.38 0.00 0.00 0.05 14 1 -0.02 0.04 0.02 -0.12 0.20 0.10 0.10 -0.19 -0.09 15 1 0.03 0.04 -0.02 -0.01 -0.01 0.00 0.20 0.37 -0.18 16 1 0.01 0.00 0.10 0.01 0.00 0.11 0.07 0.02 0.84 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.03 46 47 48 A A A Frequencies -- 3063.3848 3073.3260 3075.5171 Red. masses -- 1.0995 1.0939 1.0975 Frc consts -- 6.0791 6.0878 6.1161 IR Inten -- 44.3564 57.2773 42.6704 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.05 0.04 4 6 0.01 0.00 0.01 -0.06 0.00 -0.04 -0.01 0.00 -0.01 5 6 -0.01 -0.03 0.01 -0.02 -0.03 0.02 0.02 0.03 -0.04 6 6 0.01 -0.03 -0.08 0.00 0.00 0.01 0.00 -0.01 -0.02 7 1 0.07 -0.02 0.73 -0.01 0.00 -0.07 0.02 -0.01 0.22 8 1 -0.24 0.41 0.17 -0.01 0.02 0.01 -0.04 0.07 0.03 9 1 0.00 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.25 10 1 0.17 0.31 -0.15 0.20 0.38 -0.17 -0.21 -0.39 0.18 11 1 -0.13 0.00 -0.04 0.77 0.01 0.25 0.14 0.00 0.05 12 1 0.00 0.00 -0.09 -0.01 0.00 0.28 0.00 0.00 0.04 13 1 0.00 0.00 -0.02 0.00 0.00 0.07 -0.03 0.02 -0.25 14 1 0.00 0.00 0.00 0.08 -0.14 -0.07 0.33 -0.60 -0.27 15 1 0.04 0.08 -0.04 0.03 0.05 -0.02 -0.04 -0.07 0.03 16 1 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.00 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.02 49 50 51 A A A Frequencies -- 3080.5166 3091.0192 3735.1973 Red. masses -- 1.1006 1.1021 1.0661 Frc consts -- 6.1535 6.2041 8.7631 IR Inten -- 69.0703 60.0496 5.9606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.02 -0.01 -0.03 -0.05 0.06 0.00 0.00 0.00 3 6 -0.02 0.03 0.03 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.02 0.00 0.04 0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.02 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.03 0.01 -0.26 -0.01 0.00 -0.10 0.00 0.00 0.00 8 1 0.04 -0.07 -0.03 0.02 -0.04 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.03 -0.32 -0.01 -0.01 -0.07 0.00 0.00 0.00 10 1 0.22 0.42 -0.19 0.02 0.04 -0.02 0.00 0.00 0.00 11 1 -0.25 0.00 -0.08 -0.09 0.00 -0.03 0.00 0.00 0.00 12 1 0.01 0.00 -0.34 0.00 0.00 -0.10 0.00 0.00 0.00 13 1 -0.02 0.02 -0.24 -0.02 0.01 -0.18 0.00 0.00 0.00 14 1 0.22 -0.39 -0.18 0.04 -0.07 -0.03 0.00 0.00 0.00 15 1 -0.13 -0.23 0.10 0.38 0.67 -0.30 0.00 0.00 0.00 16 1 0.00 0.00 -0.02 -0.05 -0.03 -0.46 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.82 -0.30 19 1 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 100.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 422.795886 813.728625 1128.277087 X 0.999829 -0.017789 -0.004988 Y 0.017794 0.999841 0.000777 Z 0.004974 -0.000866 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20486 0.10644 0.07677 Rotational constants (GHZ): 4.26859 2.21787 1.59955 Zero-point vibrational energy 460441.5 (Joules/Mol) 110.04816 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.51 331.59 429.08 481.01 494.40 (Kelvin) 583.54 655.49 684.73 803.07 1149.80 1153.78 1230.72 1296.54 1300.30 1354.65 1424.72 1496.02 1523.40 1566.12 1580.13 1597.31 1677.39 1715.76 1822.85 1856.99 1867.06 1887.58 1949.72 1966.54 1991.36 2011.26 2016.11 2039.61 2097.66 2176.85 2182.55 2185.78 2192.65 2215.27 4247.18 4344.20 4349.94 4351.60 4358.60 4375.33 4407.52 4421.83 4424.98 4432.17 4447.28 5374.11 Zero-point correction= 0.175373 (Hartree/Particle) Thermal correction to Energy= 0.182209 Thermal correction to Enthalpy= 0.183154 Thermal correction to Gibbs Free Energy= 0.145043 Sum of electronic and zero-point Energies= -310.914858 Sum of electronic and thermal Energies= -310.908021 Sum of electronic and thermal Enthalpies= -310.907077 Sum of electronic and thermal Free Energies= -310.945188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.338 27.083 80.211 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.721 Rotational 0.889 2.981 27.453 Vibrational 112.561 21.122 13.037 Vibration 1 0.622 1.889 2.531 Vibration 2 0.652 1.794 1.875 Vibration 3 0.691 1.677 1.427 Vibration 4 0.716 1.607 1.239 Vibration 5 0.722 1.588 1.195 Vibration 6 0.771 1.458 0.942 Vibration 7 0.814 1.349 0.779 Vibration 8 0.833 1.303 0.721 Vibration 9 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.192813D-66 -66.714864 -153.616650 Total V=0 0.893106D+14 13.950903 32.123141 Vib (Bot) 0.219656D-79 -79.658257 -183.419914 Vib (Bot) 1 0.125039D+01 0.097045 0.223455 Vib (Bot) 2 0.854431D+00 -0.068323 -0.157320 Vib (Bot) 3 0.638326D+00 -0.194957 -0.448906 Vib (Bot) 4 0.557398D+00 -0.253835 -0.584476 Vib (Bot) 5 0.539131D+00 -0.268306 -0.617796 Vib (Bot) 6 0.437655D+00 -0.358868 -0.826324 Vib (Bot) 7 0.374698D+00 -0.426318 -0.981634 Vib (Bot) 8 0.352651D+00 -0.452655 -1.042276 Vib (Bot) 9 0.278952D+00 -0.554470 -1.276714 Vib (V=0) 0.101744D+02 1.007510 2.319877 Vib (V=0) 1 0.184665D+01 0.266385 0.613375 Vib (V=0) 2 0.148998D+01 0.173179 0.398760 Vib (V=0) 3 0.131084D+01 0.117549 0.270668 Vib (V=0) 4 0.124879D+01 0.096491 0.222178 Vib (V=0) 5 0.123530D+01 0.091772 0.211312 Vib (V=0) 6 0.116449D+01 0.066134 0.152280 Vib (V=0) 7 0.112482D+01 0.051083 0.117622 Vib (V=0) 8 0.111185D+01 0.046047 0.106027 Vib (V=0) 9 0.107255D+01 0.030418 0.070040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393580D+08 7.595034 17.488211 Rotational 0.223028D+06 5.348359 12.315053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140527 0.000018025 -0.000016440 2 6 -0.000021670 0.000009128 -0.000006049 3 6 0.000023388 -0.000013624 0.000011461 4 6 -0.000009095 0.000007024 0.000002795 5 6 -0.000012042 0.000008742 -0.000014985 6 6 0.000048722 -0.000024046 -0.000000834 7 1 0.000001796 0.000002023 0.000001356 8 1 -0.000005629 0.000001867 -0.000002681 9 1 -0.000004138 0.000002126 -0.000003242 10 1 -0.000000485 0.000005021 -0.000005172 11 1 0.000005324 0.000009992 -0.000003730 12 1 0.000009939 0.000010253 -0.000000790 13 1 -0.000010200 -0.000004743 -0.000003403 14 1 -0.000003248 0.000002678 0.000000760 15 1 0.000005004 -0.000007171 0.000006719 16 1 0.000011368 -0.000005353 0.000007523 17 8 0.000098291 -0.000017419 0.000061575 18 1 -0.000011087 -0.000003707 -0.000031682 19 1 0.000014288 -0.000000819 -0.000003179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140527 RMS 0.000026957 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097494 RMS 0.000010960 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. ITU= 0 Eigenvalues --- 0.00320 0.00434 0.00458 0.00550 0.01509 Eigenvalues --- 0.01531 0.03397 0.03865 0.03980 0.04001 Eigenvalues --- 0.04064 0.04129 0.04858 0.04912 0.05352 Eigenvalues --- 0.05472 0.06260 0.06445 0.06489 0.06665 Eigenvalues --- 0.07136 0.07377 0.07658 0.08028 0.08745 Eigenvalues --- 0.10204 0.11055 0.13127 0.16834 0.18182 Eigenvalues --- 0.20512 0.21879 0.24519 0.24806 0.25267 Eigenvalues --- 0.27560 0.27851 0.29009 0.30521 0.32440 Eigenvalues --- 0.32527 0.32577 0.32747 0.33019 0.33352 Eigenvalues --- 0.33487 0.33636 0.33816 0.34038 0.37127 Eigenvalues --- 0.50259 Angle between quadratic step and forces= 66.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013084 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88823 0.00001 0.00000 0.00003 0.00003 2.88826 R2 2.89955 0.00003 0.00000 0.00017 0.00017 2.89972 R3 2.69846 -0.00010 0.00000 -0.00038 -0.00038 2.69808 R4 2.08913 0.00001 0.00000 0.00006 0.00006 2.08919 R5 2.90451 0.00001 0.00000 0.00006 0.00006 2.90457 R6 2.07190 0.00000 0.00000 -0.00001 -0.00001 2.07189 R7 2.07676 0.00000 0.00000 0.00000 0.00000 2.07675 R8 2.90441 -0.00001 0.00000 -0.00005 -0.00005 2.90436 R9 2.07897 -0.00001 0.00000 -0.00003 -0.00003 2.07895 R10 2.07306 0.00000 0.00000 0.00000 0.00000 2.07307 R11 2.90407 0.00001 0.00000 0.00003 0.00003 2.90411 R12 2.07382 0.00000 0.00000 0.00001 0.00001 2.07382 R13 2.07849 -0.00001 0.00000 -0.00002 -0.00002 2.07846 R14 2.90580 -0.00002 0.00000 -0.00012 -0.00012 2.90569 R15 2.07893 0.00000 0.00000 -0.00001 -0.00001 2.07892 R16 2.07321 0.00000 0.00000 0.00000 0.00000 2.07321 R17 2.07679 0.00000 0.00000 0.00000 0.00000 2.07678 R18 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 R19 1.83330 0.00004 0.00000 0.00006 0.00006 1.83337 A1 1.93739 0.00000 0.00000 -0.00006 -0.00006 1.93733 A2 1.86969 0.00000 0.00000 0.00009 0.00009 1.86977 A3 1.89195 0.00000 0.00000 -0.00005 -0.00005 1.89190 A4 1.95433 0.00000 0.00000 0.00001 0.00001 1.95434 A5 1.89366 -0.00001 0.00000 -0.00019 -0.00019 1.89347 A6 1.91595 0.00001 0.00000 0.00020 0.00020 1.91615 A7 1.94618 0.00000 0.00000 0.00002 0.00002 1.94620 A8 1.90691 0.00001 0.00000 0.00007 0.00007 1.90698 A9 1.88444 0.00001 0.00000 0.00005 0.00005 1.88449 A10 1.93843 0.00000 0.00000 -0.00009 -0.00009 1.93834 A11 1.92067 -0.00001 0.00000 -0.00009 -0.00009 1.92059 A12 1.86464 0.00000 0.00000 0.00003 0.00003 1.86468 A13 1.94748 0.00000 0.00000 0.00006 0.00006 1.94754 A14 1.90914 0.00000 0.00000 -0.00007 -0.00007 1.90906 A15 1.91774 0.00000 0.00000 -0.00006 -0.00006 1.91768 A16 1.90507 0.00000 0.00000 -0.00001 -0.00001 1.90506 A17 1.92578 0.00000 0.00000 0.00005 0.00005 1.92583 A18 1.85630 0.00000 0.00000 0.00002 0.00002 1.85632 A19 1.94301 0.00001 0.00000 0.00004 0.00004 1.94306 A20 1.92456 0.00000 0.00000 -0.00004 -0.00004 1.92452 A21 1.90584 0.00000 0.00000 0.00000 0.00000 1.90584 A22 1.92323 0.00000 0.00000 -0.00003 -0.00003 1.92321 A23 1.90524 0.00000 0.00000 0.00002 0.00002 1.90526 A24 1.85992 0.00000 0.00000 0.00000 0.00000 1.85992 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.90570 0.00000 0.00000 0.00001 0.00001 1.90572 A27 1.92828 0.00000 0.00000 -0.00001 -0.00001 1.92827 A28 1.90834 0.00000 0.00000 0.00002 0.00002 1.90836 A29 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A30 1.85699 0.00000 0.00000 0.00000 0.00000 1.85699 A31 1.94851 0.00000 0.00000 0.00005 0.00005 1.94856 A32 1.88440 0.00000 0.00000 -0.00006 -0.00006 1.88434 A33 1.91729 0.00000 0.00000 -0.00009 -0.00009 1.91720 A34 1.92120 0.00000 0.00000 0.00004 0.00004 1.92124 A35 1.92529 0.00000 0.00000 0.00006 0.00006 1.92535 A36 1.86486 0.00000 0.00000 -0.00001 -0.00001 1.86485 A37 1.87616 0.00001 0.00000 0.00014 0.00014 1.87630 D1 0.96662 -0.00001 0.00000 -0.00008 -0.00008 0.96654 D2 3.11604 -0.00001 0.00000 -0.00013 -0.00013 3.11591 D3 -1.14536 0.00000 0.00000 -0.00002 -0.00002 -1.14538 D4 3.10515 -0.00001 0.00000 -0.00005 -0.00005 3.10511 D5 -1.02861 -0.00001 0.00000 -0.00009 -0.00009 -1.02870 D6 0.99318 0.00000 0.00000 0.00002 0.00002 0.99319 D7 -1.11157 0.00000 0.00000 0.00022 0.00022 -1.11136 D8 1.03785 0.00000 0.00000 0.00017 0.00017 1.03802 D9 3.05963 0.00001 0.00000 0.00028 0.00028 3.05991 D10 -0.96977 0.00000 0.00000 -0.00002 -0.00002 -0.96979 D11 1.14427 0.00000 0.00000 0.00002 0.00002 1.14429 D12 -3.11135 0.00000 0.00000 -0.00007 -0.00007 -3.11142 D13 -3.05846 0.00000 0.00000 -0.00010 -0.00010 -3.05856 D14 -0.94443 0.00000 0.00000 -0.00006 -0.00006 -0.94449 D15 1.08314 0.00000 0.00000 -0.00015 -0.00015 1.08299 D16 1.10740 0.00000 0.00000 -0.00023 -0.00023 1.10716 D17 -3.06175 0.00000 0.00000 -0.00019 -0.00019 -3.06194 D18 -1.03418 0.00000 0.00000 -0.00028 -0.00028 -1.03447 D19 -3.12398 0.00000 0.00000 -0.00064 -0.00064 -3.12463 D20 -0.99602 0.00000 0.00000 -0.00065 -0.00065 -0.99667 D21 1.10840 -0.00001 0.00000 -0.00074 -0.00074 1.10765 D22 -0.96132 0.00000 0.00000 0.00009 0.00009 -0.96123 D23 1.14840 0.00000 0.00000 0.00007 0.00007 1.14847 D24 -3.10314 0.00000 0.00000 0.00002 0.00002 -3.10312 D25 -3.09268 0.00000 0.00000 0.00004 0.00004 -3.09263 D26 -0.98295 0.00000 0.00000 0.00002 0.00002 -0.98293 D27 1.04869 0.00000 0.00000 -0.00002 -0.00002 1.04867 D28 1.12937 0.00000 0.00000 0.00011 0.00011 1.12948 D29 -3.04409 0.00000 0.00000 0.00009 0.00009 -3.04400 D30 -1.01244 0.00000 0.00000 0.00004 0.00004 -1.01240 D31 0.94917 0.00000 0.00000 -0.00012 -0.00012 0.94905 D32 3.08945 0.00000 0.00000 -0.00015 -0.00015 3.08930 D33 -1.15572 0.00000 0.00000 -0.00017 -0.00017 -1.15588 D34 -1.16293 0.00000 0.00000 -0.00006 -0.00006 -1.16299 D35 0.97735 0.00000 0.00000 -0.00009 -0.00009 0.97727 D36 3.01537 0.00000 0.00000 -0.00011 -0.00011 3.01527 D37 3.08638 0.00000 0.00000 -0.00011 -0.00011 3.08626 D38 -1.05653 0.00000 0.00000 -0.00014 -0.00014 -1.05667 D39 0.98149 0.00000 0.00000 -0.00016 -0.00016 0.98133 D40 -0.94783 0.00000 0.00000 0.00007 0.00007 -0.94777 D41 1.16005 0.00000 0.00000 0.00010 0.00010 1.16015 D42 -3.08660 0.00000 0.00000 0.00010 0.00010 -3.08650 D43 -3.08888 0.00000 0.00000 0.00010 0.00010 -3.08878 D44 -0.98100 0.00000 0.00000 0.00013 0.00013 -0.98086 D45 1.05554 0.00000 0.00000 0.00013 0.00013 1.05567 D46 1.15740 0.00000 0.00000 0.00011 0.00011 1.15751 D47 -3.01790 0.00000 0.00000 0.00014 0.00014 -3.01776 D48 -0.98137 0.00000 0.00000 0.00014 0.00014 -0.98123 D49 0.96183 0.00000 0.00000 0.00001 0.00001 0.96184 D50 -1.13068 0.00000 0.00000 0.00003 0.00003 -1.13065 D51 3.09883 0.00000 0.00000 -0.00002 -0.00002 3.09880 D52 -1.14451 0.00000 0.00000 -0.00002 -0.00002 -1.14453 D53 3.04617 0.00000 0.00000 0.00000 0.00000 3.04617 D54 0.99250 0.00000 0.00000 -0.00005 -0.00005 0.99244 D55 3.10499 0.00000 0.00000 -0.00002 -0.00002 3.10497 D56 1.01248 0.00000 0.00000 0.00000 0.00000 1.01248 D57 -1.04120 0.00000 0.00000 -0.00005 -0.00005 -1.04125 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.727581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5284 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5344 -DE/DX = 0.0 ! ! R3 R(1,17) 1.428 -DE/DX = -0.0001 ! ! R4 R(1,19) 1.1055 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,16) 1.099 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5369 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1001 -DE/DX = 0.0 ! ! R10 R(3,14) 1.097 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5368 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0974 -DE/DX = 0.0 ! ! R13 R(4,12) 1.0999 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5377 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1001 -DE/DX = 0.0 ! ! R16 R(5,10) 1.0971 -DE/DX = 0.0 ! ! R17 R(6,7) 1.099 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1001 -DE/DX = 0.0 ! ! R19 R(17,18) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.0043 -DE/DX = 0.0 ! ! A2 A(2,1,17) 107.1252 -DE/DX = 0.0 ! ! A3 A(2,1,19) 108.4005 -DE/DX = 0.0 ! ! A4 A(6,1,17) 111.9746 -DE/DX = 0.0 ! ! A5 A(6,1,19) 108.4985 -DE/DX = 0.0 ! ! A6 A(17,1,19) 109.7758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5078 -DE/DX = 0.0 ! ! A8 A(1,2,15) 109.2578 -DE/DX = 0.0 ! ! A9 A(1,2,16) 107.9703 -DE/DX = 0.0 ! ! A10 A(3,2,15) 111.0636 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.0464 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.8362 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5824 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.3855 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.8783 -DE/DX = 0.0 ! ! A16 A(4,3,13) 109.1524 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.3392 -DE/DX = 0.0 ! ! A18 A(13,3,14) 106.3582 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3265 -DE/DX = 0.0 ! ! A20 A(3,4,11) 110.269 -DE/DX = 0.0 ! ! A21 A(3,4,12) 109.1968 -DE/DX = 0.0 ! ! A22 A(5,4,11) 110.193 -DE/DX = 0.0 ! ! A23 A(5,4,12) 109.1623 -DE/DX = 0.0 ! ! A24 A(11,4,12) 106.5656 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.2567 -DE/DX = 0.0 ! ! A26 A(4,5,9) 109.1888 -DE/DX = 0.0 ! ! A27 A(4,5,10) 110.4825 -DE/DX = 0.0 ! ! A28 A(6,5,9) 109.3399 -DE/DX = 0.0 ! ! A29 A(6,5,10) 110.0456 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.3978 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.6416 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.968 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.8525 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.0764 -DE/DX = 0.0 ! ! A35 A(5,6,8) 110.3109 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.8488 -DE/DX = 0.0 ! ! A37 A(1,17,18) 107.4961 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 55.383 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 178.536 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.6243 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 177.9121 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) -58.9349 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) 56.9048 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) -63.6885 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) 59.4644 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) 175.3042 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -55.5636 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 65.5618 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -178.2671 -DE/DX = 0.0 ! ! D13 D(17,1,6,5) -175.2371 -DE/DX = 0.0 ! ! D14 D(17,1,6,7) -54.1117 -DE/DX = 0.0 ! ! D15 D(17,1,6,8) 62.0594 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 63.4491 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -175.4255 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) -59.2544 -DE/DX = 0.0 ! ! D19 D(2,1,17,18) -178.991 -DE/DX = 0.0 ! ! D20 D(6,1,17,18) -57.0679 -DE/DX = 0.0 ! ! D21 D(19,1,17,18) 63.5066 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -55.0797 -DE/DX = 0.0 ! ! D23 D(1,2,3,13) 65.7985 -DE/DX = 0.0 ! ! D24 D(1,2,3,14) -177.7968 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) -177.1973 -DE/DX = 0.0 ! ! D26 D(15,2,3,13) -56.3191 -DE/DX = 0.0 ! ! D27 D(15,2,3,14) 60.0857 -DE/DX = 0.0 ! ! D28 D(16,2,3,4) 64.7084 -DE/DX = 0.0 ! ! D29 D(16,2,3,13) -174.4135 -DE/DX = 0.0 ! ! D30 D(16,2,3,14) -58.0087 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 54.3832 -DE/DX = 0.0 ! ! D32 D(2,3,4,11) 177.0124 -DE/DX = 0.0 ! ! D33 D(2,3,4,12) -66.2177 -DE/DX = 0.0 ! ! D34 D(13,3,4,5) -66.6309 -DE/DX = 0.0 ! ! D35 D(13,3,4,11) 55.9983 -DE/DX = 0.0 ! ! D36 D(13,3,4,12) 172.7682 -DE/DX = 0.0 ! ! D37 D(14,3,4,5) 176.8363 -DE/DX = 0.0 ! ! D38 D(14,3,4,11) -60.5345 -DE/DX = 0.0 ! ! D39 D(14,3,4,12) 56.2354 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -54.3069 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) 66.4659 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -176.8493 -DE/DX = 0.0 ! ! D43 D(11,4,5,6) -176.9798 -DE/DX = 0.0 ! ! D44 D(11,4,5,9) -56.2069 -DE/DX = 0.0 ! ! D45 D(11,4,5,10) 60.4779 -DE/DX = 0.0 ! ! D46 D(12,4,5,6) 66.3143 -DE/DX = 0.0 ! ! D47 D(12,4,5,9) -172.9129 -DE/DX = 0.0 ! ! D48 D(12,4,5,10) -56.2281 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) 55.1087 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -64.783 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 177.5498 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) -65.5753 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) 174.533 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) 56.8658 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 177.9026 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) 58.0108 -DE/DX = 0.0 ! ! 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 5 minutes 58.3 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:44:27 2019.