****************************************************************** *********** DALTON - An electronic structure program *********** ****************************************************************** This is output from DALTON (Release 2.0 rev. 0, Mar. 2005) Celestino Angeli, University of Ferrara, Italy Keld L. Bak, UNI-C, Denmark Vebjoern Bakken, University of Oslo, Norway Ove Christiansen, Aarhus University, Denmark Renzo Cimiraglia, University of Ferrara, Italy Sonia Coriani, University of Trieste, Italy Paal Dahle, University of Oslo, Norway Erik K. Dalskov, UNI-C, Denmark Thomas Enevoldsen, SDU - Odense University, Denmark Berta Fernandez, U. of Santiago de Compostela, Spain Christof Haettig, Forschungszentrum Karlsruhe, Germany Kasper Hald, Aarhus University, Denmark Asger Halkier, Aarhus University, Denmark Hanne Heiberg, University of Oslo, Norway Trygve Helgaker, University of Oslo, Norway Hinne Hettema, University of Auckland, New Zealand Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark Dan Jonsson, KTH Stockholm, Sweden Poul Joergensen, Aarhus University, Denmark Sheela Kirpekar, SDU - Odense University, Denmark Wim Klopper, University of Karlsruhe, Germany Rika Kobayashi, ANU Supercomputer Facility, Australia Jakob Kongsted, Aarhus University, Denmark Henrik Koch, University of Trondheim, Norway Andrea Ligabue, University of Modena, Italy Ola B. Lutnaes, University of Oslo, Norway Kurt V. Mikkelsen, University of Copenhagen, Denmark Patrick Norman, University of Linkoeping, Sweden Jeppe Olsen, Aarhus University, Denmark Anders Osted, Copenhagen University, Denmark Martin J. Packer, University of Sheffield, UK Thomas B. Pedersen, University of Lund, Sweden Zilvinas Rinkevicius, KTH Stockholm, Sweden Elias Rudberg, KTH Stockholm, Sweden Torgeir A. Ruden, University of Oslo, Norway Kenneth Ruud, University of Tromsoe, Norway Pawel Salek, KTH Stockholm, Sweden Alfredo Sanchez de Meras, University of Valencia, Spain Trond Saue, University of Strasbourg, France Stephan P. A. Sauer, University of Copenhagen, Denmark Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany K. O. Sylvester-Hvid, University of Copenhagen, Denmark Peter R. Taylor, University of Warwick, UK Olav Vahtras, KTH Stockholm, Sweden David J. Wilson, University of Oslo, Norway Hans Agren, KTH Stockholm, Sweden --------------------------------------------------------------------- NOTE: This is an experimental code for the evaluation of molecular properties using (MC)SCF and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://www.kjemi.uio.no/software/dalton" for further information. If results obtained with this code are published, an appropriate citation would be: "Dalton, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html" Date and time (Linux) : Wed Feb 14 17:33:33 2007 Host name : node26.cluster.unifr.ch <<<<<<<<<< OUTPUT FROM GENERAL INPUT PROCESSING >>>>>>>>>> Default print level: 1 Integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed Static molecular property section will be executed Starting in Integral Section - ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* ************************************************************************* ****************** Output from READIN input processing ****************** ************************************************************************* Basis set "aug-cc-pVDZ" from the basis set library will be used. Title Cards ----------- Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Used basis set file for basis set for elements with Z = 8 : Trying file: "/home/fedorovsky/calc/meox/dalton/aug-cc-pVDZ/B3PW91/aug-cc-pVDZ/aug-cc-pVDZ" Trying file: "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 8 : "/home/fedorovsky/calc/basis/dalton/ano-4" Used basis set file for basis set for elements with Z = 6 : Trying file: "/home/fedorovsky/calc/meox/dalton/aug-cc-pVDZ/B3PW91/aug-cc-pVDZ/aug-cc-pVDZ" Trying file: "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 6 : "/home/fedorovsky/calc/basis/dalton/ano-4" Used basis set file for basis set for elements with Z = 1 : Trying file: "/home/fedorovsky/calc/meox/dalton/aug-cc-pVDZ/B3PW91/aug-cc-pVDZ/aug-cc-pVDZ" Trying file: "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" "/home/fedorovsky/calc/basis/dalton/aug-cc-pVDZ" Used basis set file for basis set for elements with Z = 1 : "/home/fedorovsky/calc/basis/dalton/ano-4" SYMGRP:Point group information ------------------------------ Point group: C1 * Character table | E -----+----- A | 1 * Direct product table | A -----+----- A | A Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008383 Atoms and basis sets -------------------- Number of atom types: 3 Total number of atoms: 10 Basis set used is "aug-cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- O0 1 8.0000 35 23 [10s5p2d|4s3p2d] C0 3 6.0000 35 23 [10s5p2d|4s3p2d] H0 6 1.0000 11 9 [5s2p|3s2p] ---------------------------------------------------------------------- total: 10 32.0000 206 146 ---------------------------------------------------------------------- Spherical harmonic basis used. Threshold for integrals: 1.00D-15 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 30 O001 : 1 x 1.5630190700 2 y -1.4919311500 3 z -0.4586081280 C002 : 4 x 1.9748884300 5 y 1.1626484500 6 z -0.1140354640 C003 : 7 x -0.2874670230 8 y -0.0708704833 9 z 0.9244351870 C004 : 10 x -2.8563172900 11 y 0.1898548070 12 z -0.2810475700 H005 : 13 x 3.5434102100 14 y 1.6630858600 15 z 1.1260406200 H006 : 16 x 1.8110207300 17 y 2.3089808700 18 z -1.8197646300 H007 : 19 x -0.2942170890 20 y -0.4821221340 21 z 2.9482978600 H008 : 22 x -2.6758333600 23 y 0.6359511330 24 z -2.2929615100 H009 : 25 x -3.9476758400 26 y 1.6940521500 27 z 0.6363955700 H010 : 28 x -3.9274819400 29 y -1.5742953400 30 z -0.1052557970 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894210 0.998847 -0.043981 -0.019239 IB 76.305773 0.045889 0.992461 0.113645 IC 85.544178 0.014096 -0.114397 0.993335 Rotational constants -------------------- A B C 18117.7027 6623.0769 5907.8130 MHz 0.604342 0.220922 0.197063 cm-1 Nuclear repulsion energy : 124.392930539158 Orbital exponents and contraction coefficients ---------------------------------------------- O001 1s 1 11720.000000 0.0007 -0.0002 0.0000 0.0000 gen. cont. 2 1759.000000 0.0055 -0.0013 0.0000 0.0000 3 400.800000 0.0278 -0.0063 0.0000 0.0000 4 113.700000 0.1048 -0.0257 0.0000 0.0000 5 37.030000 0.2831 -0.0709 0.0000 0.0000 6 13.270000 0.4487 -0.1654 0.0000 0.0000 7 5.025000 0.2710 -0.1170 0.0000 0.0000 8 1.013000 0.0155 0.5574 0.0000 0.0000 9 0.302300 -0.0026 0.5728 1.0000 0.0000 10 0.078960 0.0000 0.0000 0.0000 1.0000 O001 2px 11 17.700000 0.0430 0.0000 0.0000 gen. cont. 12 3.854000 0.2289 0.0000 0.0000 13 1.046000 0.5087 0.0000 0.0000 14 0.275300 0.4605 1.0000 0.0000 15 0.068560 0.0000 0.0000 1.0000 O001 2py 16 17.700000 0.0430 0.0000 0.0000 gen. cont. 17 3.854000 0.2289 0.0000 0.0000 18 1.046000 0.5087 0.0000 0.0000 19 0.275300 0.4605 1.0000 0.0000 20 0.068560 0.0000 0.0000 1.0000 O001 2pz 21 17.700000 0.0430 0.0000 0.0000 gen. cont. 22 3.854000 0.2289 0.0000 0.0000 23 1.046000 0.5087 0.0000 0.0000 24 0.275300 0.4605 1.0000 0.0000 25 0.068560 0.0000 0.0000 1.0000 O001 3d2- 26 1.185000 1.0000 0.0000 seg. cont. 27 0.332000 0.0000 1.0000 O001 3d1- 28 1.185000 1.0000 0.0000 seg. cont. 29 0.332000 0.0000 1.0000 O001 3d0 30 1.185000 1.0000 0.0000 seg. cont. 31 0.332000 0.0000 1.0000 O001 3d1+ 32 1.185000 1.0000 0.0000 seg. cont. 33 0.332000 0.0000 1.0000 O001 3d2+ 34 1.185000 1.0000 0.0000 seg. cont. 35 0.332000 0.0000 1.0000 C002 1s 36 6665.000000 0.0007 -0.0001 0.0000 0.0000 gen. cont. 37 1000.000000 0.0053 -0.0012 0.0000 0.0000 38 228.000000 0.0271 -0.0057 0.0000 0.0000 39 64.710000 0.1017 -0.0233 0.0000 0.0000 40 21.060000 0.2747 -0.0640 0.0000 0.0000 41 7.495000 0.4486 -0.1500 0.0000 0.0000 42 2.797000 0.2851 -0.1273 0.0000 0.0000 43 0.521500 0.0152 0.5445 0.0000 0.0000 44 0.159600 -0.0032 0.5805 1.0000 0.0000 45 0.046900 0.0000 0.0000 0.0000 1.0000 C002 2px 46 9.439000 0.0381 0.0000 0.0000 gen. cont. 47 2.002000 0.2095 0.0000 0.0000 48 0.545600 0.5086 0.0000 0.0000 49 0.151700 0.4688 1.0000 0.0000 50 0.040410 0.0000 0.0000 1.0000 C002 2py 51 9.439000 0.0381 0.0000 0.0000 gen. cont. 52 2.002000 0.2095 0.0000 0.0000 53 0.545600 0.5086 0.0000 0.0000 54 0.151700 0.4688 1.0000 0.0000 55 0.040410 0.0000 0.0000 1.0000 C002 2pz 56 9.439000 0.0381 0.0000 0.0000 gen. cont. 57 2.002000 0.2095 0.0000 0.0000 58 0.545600 0.5086 0.0000 0.0000 59 0.151700 0.4688 1.0000 0.0000 60 0.040410 0.0000 0.0000 1.0000 C002 3d2- 61 0.550000 1.0000 0.0000 seg. cont. 62 0.151000 0.0000 1.0000 C002 3d1- 63 0.550000 1.0000 0.0000 seg. cont. 64 0.151000 0.0000 1.0000 C002 3d0 65 0.550000 1.0000 0.0000 seg. cont. 66 0.151000 0.0000 1.0000 C002 3d1+ 67 0.550000 1.0000 0.0000 seg. cont. 68 0.151000 0.0000 1.0000 C002 3d2+ 69 0.550000 1.0000 0.0000 seg. cont. 70 0.151000 0.0000 1.0000 C003 1s 71 6665.000000 0.0007 -0.0001 0.0000 0.0000 gen. cont. 72 1000.000000 0.0053 -0.0012 0.0000 0.0000 73 228.000000 0.0271 -0.0057 0.0000 0.0000 74 64.710000 0.1017 -0.0233 0.0000 0.0000 75 21.060000 0.2747 -0.0640 0.0000 0.0000 76 7.495000 0.4486 -0.1500 0.0000 0.0000 77 2.797000 0.2851 -0.1273 0.0000 0.0000 78 0.521500 0.0152 0.5445 0.0000 0.0000 79 0.159600 -0.0032 0.5805 1.0000 0.0000 80 0.046900 0.0000 0.0000 0.0000 1.0000 C003 2px 81 9.439000 0.0381 0.0000 0.0000 gen. cont. 82 2.002000 0.2095 0.0000 0.0000 83 0.545600 0.5086 0.0000 0.0000 84 0.151700 0.4688 1.0000 0.0000 85 0.040410 0.0000 0.0000 1.0000 C003 2py 86 9.439000 0.0381 0.0000 0.0000 gen. cont. 87 2.002000 0.2095 0.0000 0.0000 88 0.545600 0.5086 0.0000 0.0000 89 0.151700 0.4688 1.0000 0.0000 90 0.040410 0.0000 0.0000 1.0000 C003 2pz 91 9.439000 0.0381 0.0000 0.0000 gen. cont. 92 2.002000 0.2095 0.0000 0.0000 93 0.545600 0.5086 0.0000 0.0000 94 0.151700 0.4688 1.0000 0.0000 95 0.040410 0.0000 0.0000 1.0000 C003 3d2- 96 0.550000 1.0000 0.0000 seg. cont. 97 0.151000 0.0000 1.0000 C003 3d1- 98 0.550000 1.0000 0.0000 seg. cont. 99 0.151000 0.0000 1.0000 C003 3d0 100 0.550000 1.0000 0.0000 seg. cont. 101 0.151000 0.0000 1.0000 C003 3d1+ 102 0.550000 1.0000 0.0000 seg. cont. 103 0.151000 0.0000 1.0000 C003 3d2+ 104 0.550000 1.0000 0.0000 seg. cont. 105 0.151000 0.0000 1.0000 C004 1s 106 6665.000000 0.0007 -0.0001 0.0000 0.0000 gen. cont. 107 1000.000000 0.0053 -0.0012 0.0000 0.0000 108 228.000000 0.0271 -0.0057 0.0000 0.0000 109 64.710000 0.1017 -0.0233 0.0000 0.0000 110 21.060000 0.2747 -0.0640 0.0000 0.0000 111 7.495000 0.4486 -0.1500 0.0000 0.0000 112 2.797000 0.2851 -0.1273 0.0000 0.0000 113 0.521500 0.0152 0.5445 0.0000 0.0000 114 0.159600 -0.0032 0.5805 1.0000 0.0000 115 0.046900 0.0000 0.0000 0.0000 1.0000 C004 2px 116 9.439000 0.0381 0.0000 0.0000 gen. cont. 117 2.002000 0.2095 0.0000 0.0000 118 0.545600 0.5086 0.0000 0.0000 119 0.151700 0.4688 1.0000 0.0000 120 0.040410 0.0000 0.0000 1.0000 C004 2py 121 9.439000 0.0381 0.0000 0.0000 gen. cont. 122 2.002000 0.2095 0.0000 0.0000 123 0.545600 0.5086 0.0000 0.0000 124 0.151700 0.4688 1.0000 0.0000 125 0.040410 0.0000 0.0000 1.0000 C004 2pz 126 9.439000 0.0381 0.0000 0.0000 gen. cont. 127 2.002000 0.2095 0.0000 0.0000 128 0.545600 0.5086 0.0000 0.0000 129 0.151700 0.4688 1.0000 0.0000 130 0.040410 0.0000 0.0000 1.0000 C004 3d2- 131 0.550000 1.0000 0.0000 seg. cont. 132 0.151000 0.0000 1.0000 C004 3d1- 133 0.550000 1.0000 0.0000 seg. cont. 134 0.151000 0.0000 1.0000 C004 3d0 135 0.550000 1.0000 0.0000 seg. cont. 136 0.151000 0.0000 1.0000 C004 3d1+ 137 0.550000 1.0000 0.0000 seg. cont. 138 0.151000 0.0000 1.0000 C004 3d2+ 139 0.550000 1.0000 0.0000 seg. cont. 140 0.151000 0.0000 1.0000 H005 1s 141 13.010000 0.0197 0.0000 0.0000 gen. cont. 142 1.962000 0.1380 0.0000 0.0000 143 0.444600 0.4781 0.0000 0.0000 144 0.122000 0.5012 1.0000 0.0000 145 0.029740 0.0000 0.0000 1.0000 H005 2px 146 0.727000 1.0000 0.0000 seg. cont. 147 0.141000 0.0000 1.0000 H005 2py 148 0.727000 1.0000 0.0000 seg. cont. 149 0.141000 0.0000 1.0000 H005 2pz 150 0.727000 1.0000 0.0000 seg. cont. 151 0.141000 0.0000 1.0000 H006 1s 152 13.010000 0.0197 0.0000 0.0000 gen. cont. 153 1.962000 0.1380 0.0000 0.0000 154 0.444600 0.4781 0.0000 0.0000 155 0.122000 0.5012 1.0000 0.0000 156 0.029740 0.0000 0.0000 1.0000 H006 2px 157 0.727000 1.0000 0.0000 seg. cont. 158 0.141000 0.0000 1.0000 H006 2py 159 0.727000 1.0000 0.0000 seg. cont. 160 0.141000 0.0000 1.0000 H006 2pz 161 0.727000 1.0000 0.0000 seg. cont. 162 0.141000 0.0000 1.0000 H007 1s 163 13.010000 0.0197 0.0000 0.0000 gen. cont. 164 1.962000 0.1380 0.0000 0.0000 165 0.444600 0.4781 0.0000 0.0000 166 0.122000 0.5012 1.0000 0.0000 167 0.029740 0.0000 0.0000 1.0000 H007 2px 168 0.727000 1.0000 0.0000 seg. cont. 169 0.141000 0.0000 1.0000 H007 2py 170 0.727000 1.0000 0.0000 seg. cont. 171 0.141000 0.0000 1.0000 H007 2pz 172 0.727000 1.0000 0.0000 seg. cont. 173 0.141000 0.0000 1.0000 H008 1s 174 13.010000 0.0197 0.0000 0.0000 gen. cont. 175 1.962000 0.1380 0.0000 0.0000 176 0.444600 0.4781 0.0000 0.0000 177 0.122000 0.5012 1.0000 0.0000 178 0.029740 0.0000 0.0000 1.0000 H008 2px 179 0.727000 1.0000 0.0000 seg. cont. 180 0.141000 0.0000 1.0000 H008 2py 181 0.727000 1.0000 0.0000 seg. cont. 182 0.141000 0.0000 1.0000 H008 2pz 183 0.727000 1.0000 0.0000 seg. cont. 184 0.141000 0.0000 1.0000 H009 1s 185 13.010000 0.0197 0.0000 0.0000 gen. cont. 186 1.962000 0.1380 0.0000 0.0000 187 0.444600 0.4781 0.0000 0.0000 188 0.122000 0.5012 1.0000 0.0000 189 0.029740 0.0000 0.0000 1.0000 H009 2px 190 0.727000 1.0000 0.0000 seg. cont. 191 0.141000 0.0000 1.0000 H009 2py 192 0.727000 1.0000 0.0000 seg. cont. 193 0.141000 0.0000 1.0000 H009 2pz 194 0.727000 1.0000 0.0000 seg. cont. 195 0.141000 0.0000 1.0000 H010 1s 196 13.010000 0.0197 0.0000 0.0000 gen. cont. 197 1.962000 0.1380 0.0000 0.0000 198 0.444600 0.4781 0.0000 0.0000 199 0.122000 0.5012 1.0000 0.0000 200 0.029740 0.0000 0.0000 1.0000 H010 2px 201 0.727000 1.0000 0.0000 seg. cont. 202 0.141000 0.0000 1.0000 H010 2py 203 0.727000 1.0000 0.0000 seg. cont. 204 0.141000 0.0000 1.0000 H010 2pz 205 0.727000 1.0000 0.0000 seg. cont. 206 0.141000 0.0000 1.0000 Contracted Orbitals ------------------- 1 O001 1s 1 2 3 4 5 6 7 8 9 2 O001 1s 1 2 3 4 5 6 7 8 9 3 O001 1s 9 4 O001 1s 10 5 O001 2px 11 12 13 14 6 O001 2py 16 17 18 19 7 O001 2pz 21 22 23 24 8 O001 2px 14 9 O001 2py 19 10 O001 2pz 24 11 O001 2px 15 12 O001 2py 20 13 O001 2pz 25 14 O001 3d2- 26 15 O001 3d1- 28 16 O001 3d0 30 17 O001 3d1+ 32 18 O001 3d2+ 34 19 O001 3d2- 27 20 O001 3d1- 29 21 O001 3d0 31 22 O001 3d1+ 33 23 O001 3d2+ 35 24 C002 1s 36 37 38 39 40 41 42 43 44 25 C002 1s 36 37 38 39 40 41 42 43 44 26 C002 1s 44 27 C002 1s 45 28 C002 2px 46 47 48 49 29 C002 2py 51 52 53 54 30 C002 2pz 56 57 58 59 31 C002 2px 49 32 C002 2py 54 33 C002 2pz 59 34 C002 2px 50 35 C002 2py 55 36 C002 2pz 60 37 C002 3d2- 61 38 C002 3d1- 63 39 C002 3d0 65 40 C002 3d1+ 67 41 C002 3d2+ 69 42 C002 3d2- 62 43 C002 3d1- 64 44 C002 3d0 66 45 C002 3d1+ 68 46 C002 3d2+ 70 47 C003 1s 71 72 73 74 75 76 77 78 79 48 C003 1s 71 72 73 74 75 76 77 78 79 49 C003 1s 79 50 C003 1s 80 51 C003 2px 81 82 83 84 52 C003 2py 86 87 88 89 53 C003 2pz 91 92 93 94 54 C003 2px 84 55 C003 2py 89 56 C003 2pz 94 57 C003 2px 85 58 C003 2py 90 59 C003 2pz 95 60 C003 3d2- 96 61 C003 3d1- 98 62 C003 3d0 100 63 C003 3d1+ 102 64 C003 3d2+ 104 65 C003 3d2- 97 66 C003 3d1- 99 67 C003 3d0 101 68 C003 3d1+ 103 69 C003 3d2+ 105 70 C004 1s 106 107 108 109 110 111 112 113 114 71 C004 1s 106 107 108 109 110 111 112 113 114 72 C004 1s 114 73 C004 1s 115 74 C004 2px 116 117 118 119 75 C004 2py 121 122 123 124 76 C004 2pz 126 127 128 129 77 C004 2px 119 78 C004 2py 124 79 C004 2pz 129 80 C004 2px 120 81 C004 2py 125 82 C004 2pz 130 83 C004 3d2- 131 84 C004 3d1- 133 85 C004 3d0 135 86 C004 3d1+ 137 87 C004 3d2+ 139 88 C004 3d2- 132 89 C004 3d1- 134 90 C004 3d0 136 91 C004 3d1+ 138 92 C004 3d2+ 140 93 H005 1s 141 142 143 144 94 H005 1s 144 95 H005 1s 145 96 H005 2px 146 97 H005 2py 148 98 H005 2pz 150 99 H005 2px 147 100 H005 2py 149 101 H005 2pz 151 102 H006 1s 152 153 154 155 103 H006 1s 155 104 H006 1s 156 105 H006 2px 157 106 H006 2py 159 107 H006 2pz 161 108 H006 2px 158 109 H006 2py 160 110 H006 2pz 162 111 H007 1s 163 164 165 166 112 H007 1s 166 113 H007 1s 167 114 H007 2px 168 115 H007 2py 170 116 H007 2pz 172 117 H007 2px 169 118 H007 2py 171 119 H007 2pz 173 120 H008 1s 174 175 176 177 121 H008 1s 177 122 H008 1s 178 123 H008 2px 179 124 H008 2py 181 125 H008 2pz 183 126 H008 2px 180 127 H008 2py 182 128 H008 2pz 184 129 H009 1s 185 186 187 188 130 H009 1s 188 131 H009 1s 189 132 H009 2px 190 133 H009 2py 192 134 H009 2pz 194 135 H009 2px 191 136 H009 2py 193 137 H009 2pz 195 138 H010 1s 196 197 198 199 139 H010 1s 199 140 H010 1s 200 141 H010 2px 201 142 H010 2py 203 143 H010 2pz 205 144 H010 2px 202 145 H010 2py 204 146 H010 2pz 206 Copy of input to READIN ----------------------- -------------------------------------------------------------------------------- BASIS aug-cc-pVDZ Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. 3 0 0 8. 1 O001 1.5630190700 -1.4919311500 -0.4586081280 6. 3 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 1. 6 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 -------------------------------------------------------------------------------- ************************************************************************ ************************** Output from HERONE ************************** ************************************************************************ >>> Time used in HUCKEL is 0.04 seconds >>> Time used in ONEDRV is 0.07 seconds ************************************************************************ ************************** Output from TWOINT ************************** ************************************************************************ Number of two-electron integrals written: 57440971 ( 25.2% ) Megabytes written: 657.725 >>> Time used in TWOINT is 25.48 seconds >>>> Total CPU time used in HERMIT: 25.60 seconds >>>> Total wall time used in HERMIT: 26.00 seconds - End of Integral Section Starting in Wave Function Section - *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 26 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -20.684407 -11.357322 -11.350602 -11.346478 -1.946532 -1.450156 -1.151384 -1.057916 -0.835273 -0.707104 -0.666020 -0.622201 -0.555418 -0.524629 -0.477741 -0.443181 -0.247602 -0.211600 -0.135908 -0.133599 -0.127896 -0.123995 -0.117685 -0.116146 -0.104661 -0.098044 >>>>> OUTPUT FROM SETCI <<<<< CHCKCI: new CI definition (now RHF)! old and new NASHT : -1 0 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Feb 14 17:34:00 2007 Host name : node26.cluster.unifr.ch Title lines from integral program: Raman/ROA for methyloxirane @ TDHF/aug-cc-pVDZ. Print level on unit LUPRI = 2 is 1 Print level on unit LUW4 = 2 is 6 Restricted, closed shell Hartree-Fock calculation. Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option. Wave function specification ============================ Number of closed shell electrons 32 Number of electrons in active shells 0 Total charge of the molecule 0 Number of active orbitals 0 Total number of orbitals 146 Spin multiplicity 1 Total number of symmetries 1 Reference state symmetry 1 Orbital specifications ====================== Abelian symmetry species 1 -- Total number of orbitals 146 Number of basis functions 146 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from Huckel guess. -- Initial occupation of symmetries is : -- Occupied SCF orbitals 16 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 >>>>> DIIS optimization of Hartree-Fock <<<<< C1-DIIS algorithm; max error vectors = 10 Automatic occupation of symmetries with 32 electrons. Iter Total energy Error norm Delta(E) HF occupation ----------------------------------------------------------------------------- Precalculated two-electron integrals are transformed to P-supermatrix elements. *********************************************************************** ************************* Output from FORMSUP ************************* *********************************************************************** NOSYM : F Threshold for discarding integrals : 1.00D-15 NUMBER OF INTEGRALS READ 57440971 NUMBER OF INTEGRALS SORTED 57440971 NUMBER OF BUFFERS ON LUDASP 33670 TIME IN SUPSRT : 16.78 SEC. TIME IN SUP1 : 11.05 SEC. TOTAL TIME : 28.34 SEC. >>> Time used in FRMSUP is 28.34 seconds 1 -191.061618553681 3.63D+00 -1.91D+02 16 2 -191.679015215056 2.22D+00 -6.17D-01 16 3 -191.925078868268 3.97D-01 -2.46D-01 16 4 -191.933413251684 1.34D-01 -8.33D-03 16 5 -191.934584862279 2.34D-02 -1.17D-03 16 6 -191.934658509802 6.96D-03 -7.36D-05 16 7 -191.934666336562 2.56D-03 -7.83D-06 16 8 -191.934667324851 6.75D-04 -9.88D-07 16 9 -191.934667402563 1.98D-04 -7.77D-08 16 10 -191.934667408488 5.31D-05 -5.92D-09 16 11 -191.934667408901 1.72D-05 -4.13D-10 16 12 -191.934667408937 4.98D-06 -3.58D-11 16 13 -191.934667408949 1.31D-06 -1.22D-11 16 14 -191.934667408948 3.65D-07 9.09D-13 16 DIIS converged in 14 iterations ! *** SCF orbital energy analysis *** Only the five lowest virtual orbital energies printed in each symmetry. Hartree-Fock orbital energies, symmetry 1 -20.57661446 -11.29581689 -11.28879430 -11.23490170 -1.41004178 -1.01235588 -0.90890155 -0.81506696 -0.69469689 -0.64288880 -0.58553636 -0.56121478 -0.52442797 -0.51616462 -0.44472982 -0.43208249 0.03545261 0.04637932 0.04744183 0.05765990 0.06779922 E(LUMO) : 0.03545261 au (symmetry 1) - E(HOMO) : -0.43208249 au (symmetry 1) ------------------------------------------ gap : 0.46753510 au >>> Writing SIRIFC interface file <<< >>> FINAL RESULTS FROM SIRIUS <<< Spin multiplicity: 1 Spatial symmetry: 1 Total charge of molecule: 0 Final HF energy: -191.934667408948 Nuclear repulsion: 124.392930539158 Electronic energy: -316.327597948105 Final gradient norm: 0.000000365179 Date and time (Linux) : Wed Feb 14 17:38:39 2007 Host name : node26.cluster.unifr.ch >>>>> OUTPUT FROM GETCIX <<<<< ICSYM, IHCSYM, NOSYM : 1 1 0 RHF with at most one open shell or high spin. No determinant string information needed. Time used in GETCIX : 0.00s Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 1 O001:1s 1.0015 -0.0001 0.0002 0.0000 0.0152 -0.0011 0.0018 2 O001:1s 0.0060 -0.0009 0.0009 0.0000 -0.7282 0.2818 -0.3946 3 O001:1s -0.0140 -0.0002 -0.0002 0.0002 -0.0319 0.0222 -0.0907 4 O001:1s -0.0067 0.0001 0.0001 0.0001 -0.0990 0.0168 -0.0373 5 O001:2px -0.0009 0.0003 0.0001 0.0001 0.0504 0.0805 0.0470 6 O001:2py 0.0024 -0.0003 0.0005 0.0000 -0.1379 -0.0254 0.2071 7 O001:2pz 0.0010 -0.0003 0.0001 0.0000 -0.0581 -0.0236 0.0429 8 O001:2px 0.0025 0.0006 0.0007 0.0000 0.0079 -0.0022 0.0202 9 O001:2py -0.0057 0.0013 -0.0009 -0.0003 -0.0080 0.0129 -0.0219 10 O001:2pz -0.0025 0.0004 -0.0008 0.0003 -0.0054 -0.0040 -0.0163 11 O001:2px 0.0010 -0.0005 -0.0008 -0.0004 0.0148 -0.0051 0.0017 12 O001:2py -0.0011 0.0003 -0.0009 -0.0004 -0.0100 0.0016 -0.0058 13 O001:2pz -0.0006 0.0007 0.0001 0.0002 -0.0080 0.0005 -0.0044 14 O001:3d2- -0.0001 -0.0001 0.0000 0.0000 0.0039 0.0038 0.0010 15 O001:3d1- 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0013 0.0033 16 O001:3d0 0.0000 0.0000 0.0000 0.0000 0.0048 0.0008 -0.0030 17 O001:3d1+ 0.0001 0.0000 0.0000 0.0000 0.0043 0.0018 0.0012 18 O001:3d2+ 0.0000 0.0000 0.0001 0.0000 0.0058 -0.0023 -0.0086 19 O001:3d2- 0.0004 -0.0002 0.0002 0.0000 0.0026 0.0044 0.0090 20 O001:3d1- -0.0006 0.0005 -0.0004 0.0000 -0.0045 -0.0001 0.0007 21 O001:3d0 0.0005 -0.0002 0.0003 0.0001 0.0040 -0.0016 -0.0055 22 O001:3d1+ 0.0004 -0.0004 0.0003 0.0000 0.0040 0.0060 0.0018 23 O001:3d2+ 0.0005 -0.0005 0.0006 0.0001 0.0042 -0.0015 -0.0108 24 C002:1s 0.0001 -0.0550 1.0018 0.0000 0.0140 0.0024 -0.0152 25 C002:1s 0.0006 -0.0004 0.0148 -0.0007 -0.2956 -0.0669 0.6446 26 C002:1s -0.0004 -0.0142 -0.0430 0.0071 0.1592 -0.0563 -0.2591 27 C002:1s -0.0051 -0.0028 -0.0027 0.0081 -0.0835 0.0597 -0.0404 28 C002:2px 0.0002 0.0003 -0.0007 0.0001 0.0657 0.0793 -0.0226 29 C002:2py -0.0010 0.0004 -0.0022 0.0000 0.1540 -0.0544 0.0800 30 C002:2pz -0.0003 -0.0001 -0.0001 -0.0001 -0.0033 -0.0347 0.0482 31 C002:2px -0.0014 0.0109 0.0110 -0.0038 -0.0586 0.0074 -0.0382 32 C002:2py -0.0028 0.0083 0.0082 -0.0028 -0.0823 0.0644 -0.0270 33 C002:2pz 0.0005 -0.0044 -0.0044 0.0024 0.0028 -0.0199 0.0039 34 C002:2px 0.0009 0.0015 -0.0002 -0.0019 0.0179 -0.0087 0.0018 35 C002:2py 0.0004 0.0004 -0.0004 -0.0018 0.0078 -0.0090 0.0057 36 C002:2pz -0.0003 -0.0001 -0.0003 0.0010 -0.0036 0.0109 -0.0060 37 C002:3d2- 0.0001 0.0001 0.0004 0.0000 -0.0107 -0.0043 0.0069 38 C002:3d1- 0.0000 0.0000 -0.0001 -0.0001 -0.0050 0.0036 -0.0072 39 C002:3d0 0.0000 -0.0001 -0.0001 0.0001 0.0161 -0.0006 0.0011 40 C002:3d1+ 0.0002 -0.0003 0.0001 0.0000 0.0074 0.0041 -0.0036 41 C002:3d2+ -0.0002 0.0001 -0.0002 -0.0001 0.0161 -0.0144 0.0073 42 C002:3d2- 0.0004 -0.0019 -0.0037 0.0004 0.0023 -0.0112 0.0203 43 C002:3d1- 0.0001 0.0008 0.0009 0.0000 0.0042 -0.0001 0.0015 44 C002:3d0 -0.0010 0.0012 0.0023 -0.0002 -0.0127 0.0038 -0.0291 45 C002:3d1+ -0.0011 0.0017 0.0025 -0.0006 -0.0020 0.0192 -0.0381 46 C002:3d2+ -0.0010 -0.0006 -0.0006 0.0003 -0.0072 0.0164 0.0044 47 C003:1s 0.0001 -1.0019 -0.0555 -0.0055 0.0145 0.0129 -0.0053 48 C003:1s 0.0004 -0.0153 -0.0011 -0.0004 -0.3018 -0.4309 0.1410 49 C003:1s 0.0016 0.0436 0.0166 0.0074 0.1376 0.1064 -0.0935 50 C003:1s 0.0080 0.0111 -0.0051 -0.0010 0.1463 0.0260 -0.0645 51 C003:2px 0.0006 -0.0018 0.0002 -0.0002 -0.1279 0.1648 0.1544 52 C003:2py -0.0008 0.0008 0.0000 0.0000 0.0460 -0.0588 0.1713 53 C003:2pz -0.0004 0.0013 -0.0001 -0.0001 0.0915 0.0280 0.0317 54 C003:2px 0.0047 0.0070 0.0160 -0.0139 0.0401 0.0944 0.0289 55 C003:2py -0.0028 0.0031 0.0059 -0.0007 -0.0693 0.0019 -0.0667 56 C003:2pz -0.0030 -0.0085 -0.0056 -0.0048 -0.0377 0.0578 -0.0338 57 C003:2px 0.0010 -0.0004 0.0010 -0.0048 0.0114 -0.0273 0.0262 58 C003:2py 0.0006 0.0011 0.0004 -0.0004 0.0098 -0.0032 -0.0026 59 C003:2pz -0.0019 -0.0026 0.0009 0.0001 -0.0371 -0.0095 0.0152 60 C003:3d2- -0.0003 0.0000 -0.0002 0.0000 0.0086 -0.0043 0.0195 61 C003:3d1- 0.0001 0.0000 0.0001 0.0000 -0.0099 0.0060 -0.0112 62 C003:3d0 0.0001 0.0000 0.0001 0.0000 0.0083 0.0021 -0.0040 63 C003:3d1+ -0.0001 0.0003 0.0001 -0.0001 0.0196 -0.0150 -0.0103 64 C003:3d2+ 0.0001 -0.0003 -0.0001 0.0000 -0.0072 -0.0142 0.0029 65 C003:3d2- -0.0004 0.0022 0.0021 -0.0014 -0.0218 0.0074 0.0074 66 C003:3d1- 0.0016 -0.0003 -0.0010 0.0002 0.0297 0.0049 0.0145 67 C003:3d0 0.0002 -0.0015 -0.0015 0.0003 0.0022 0.0029 -0.0066 68 C003:3d1+ -0.0030 -0.0030 -0.0036 0.0031 -0.0156 -0.0360 -0.0314 69 C003:3d2+ 0.0002 0.0035 0.0008 0.0012 0.0112 -0.0092 0.0032 70 C004:1s 0.0000 -0.0050 -0.0006 1.0033 0.0025 0.0183 0.0064 71 C004:1s 0.0001 0.0005 -0.0005 0.0152 -0.0495 -0.6405 -0.2458 72 C004:1s 0.0029 -0.0038 0.0039 -0.0438 0.0110 0.3153 0.1350 73 C004:1s -0.0013 -0.0031 0.0023 -0.0138 -0.0313 -0.0874 0.0541 74 C004:2px 0.0000 -0.0002 -0.0002 0.0000 -0.0313 -0.0736 0.0351 75 C004:2py 0.0000 0.0000 0.0000 0.0001 0.0049 0.0018 0.0263 76 C004:2pz 0.0000 -0.0001 0.0000 0.0001 -0.0066 -0.0405 0.0098 77 C004:2px 0.0010 -0.0065 0.0039 -0.0087 -0.0101 0.0796 0.0114 78 C004:2py 0.0006 0.0009 -0.0010 0.0008 0.0255 -0.0064 0.0085 79 C004:2pz 0.0012 -0.0028 0.0012 -0.0035 -0.0007 0.0065 0.0092 80 C004:2px -0.0005 -0.0017 0.0008 -0.0019 -0.0147 -0.0269 0.0149 81 C004:2py -0.0003 -0.0001 0.0001 0.0003 0.0004 0.0053 -0.0018 82 C004:2pz 0.0003 0.0001 0.0004 -0.0017 0.0038 -0.0141 0.0041 83 C004:3d2- 0.0000 0.0000 0.0000 0.0000 0.0013 0.0009 0.0028 84 C004:3d1- 0.0000 0.0000 -0.0001 0.0000 0.0010 0.0004 0.0020 85 C004:3d0 0.0001 0.0001 0.0001 0.0001 0.0044 0.0016 -0.0005 86 C004:3d1+ 0.0000 0.0001 0.0000 -0.0002 -0.0026 -0.0090 0.0013 87 C004:3d2+ -0.0001 0.0000 0.0000 -0.0002 -0.0062 -0.0079 0.0025 88 C004:3d2- 0.0009 0.0011 -0.0006 0.0005 0.0131 -0.0038 0.0073 89 C004:3d1- 0.0001 0.0008 0.0000 0.0000 0.0025 0.0015 0.0044 90 C004:3d0 -0.0005 -0.0002 -0.0006 0.0007 -0.0075 -0.0080 -0.0028 91 C004:3d1+ 0.0003 -0.0011 0.0004 -0.0011 -0.0060 0.0024 0.0033 92 C004:3d2+ -0.0002 -0.0014 0.0010 -0.0018 -0.0018 0.0057 0.0021 93 H005:1s 0.0000 0.0003 0.0005 0.0000 -0.0591 -0.0126 0.3163 94 H005:1s 0.0030 -0.0057 0.0034 0.0003 0.0642 -0.0247 -0.0621 95 H005:1s -0.0003 -0.0007 0.0007 0.0008 -0.0064 -0.0037 0.0031 96 H005:2px 0.0002 -0.0002 0.0000 0.0000 0.0071 0.0008 -0.0179 97 H005:2py 0.0001 -0.0001 0.0000 0.0000 0.0055 -0.0010 -0.0045 98 H005:2pz 0.0001 0.0000 0.0001 0.0000 0.0042 -0.0010 -0.0126 99 H005:2px -0.0005 0.0012 -0.0011 0.0000 -0.0073 -0.0027 -0.0165 100 H005:2py -0.0004 0.0004 -0.0001 0.0001 -0.0081 0.0037 -0.0190 101 H005:2pz 0.0000 0.0008 -0.0016 -0.0002 -0.0007 0.0059 0.0034 102 H006:1s -0.0002 0.0004 0.0005 -0.0001 -0.0618 -0.0398 0.2972 103 H006:1s 0.0024 -0.0053 0.0035 0.0018 0.0595 -0.0008 -0.0566 104 H006:1s -0.0002 -0.0002 0.0006 0.0011 -0.0027 0.0106 0.0015 105 H006:2px 0.0000 -0.0001 0.0000 0.0001 0.0010 0.0017 0.0006 106 H006:2py 0.0002 -0.0001 0.0000 0.0001 0.0078 -0.0001 -0.0110 107 H006:2pz -0.0001 0.0001 0.0000 -0.0001 -0.0065 -0.0028 0.0180 108 H006:2px -0.0003 0.0001 0.0008 0.0001 0.0006 0.0053 -0.0134 109 H006:2py -0.0005 0.0008 -0.0009 -0.0001 -0.0096 0.0028 -0.0198 110 H006:2pz 0.0002 -0.0012 0.0017 0.0005 0.0019 0.0028 0.0067 111 H007:1s -0.0001 -0.0006 -0.0003 -0.0002 -0.0641 -0.1573 0.0671 112 H007:1s 0.0018 -0.0014 0.0055 0.0037 0.0417 0.0226 0.0237 113 H007:1s 0.0007 0.0010 -0.0003 0.0000 0.0174 0.0094 -0.0044 114 H007:2px -0.0001 0.0000 -0.0001 0.0001 -0.0023 0.0015 0.0016 115 H007:2py 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.0031 0.0040 116 H007:2pz 0.0002 0.0000 0.0001 0.0000 0.0097 0.0112 -0.0036 117 H007:2px 0.0008 0.0009 0.0002 -0.0001 0.0093 -0.0054 0.0017 118 H007:2py -0.0003 -0.0002 0.0004 0.0001 -0.0099 -0.0033 -0.0024 119 H007:2pz -0.0004 0.0011 -0.0012 -0.0011 -0.0054 0.0134 -0.0108 120 H008:1s 0.0001 0.0002 -0.0001 0.0008 -0.0156 -0.2353 -0.1036 121 H008:1s 0.0015 -0.0007 0.0018 0.0052 0.0277 0.0892 0.0494 122 H008:1s 0.0000 0.0001 0.0001 -0.0006 0.0007 -0.0096 -0.0004 123 H008:2px 0.0000 0.0001 -0.0001 0.0001 0.0003 0.0010 0.0012 124 H008:2py 0.0000 0.0000 0.0000 0.0000 0.0003 0.0042 0.0024 125 H008:2pz -0.0001 0.0000 0.0000 -0.0002 -0.0021 -0.0197 -0.0079 126 H008:2px 0.0000 -0.0001 0.0001 0.0004 -0.0001 0.0024 0.0015 127 H008:2py -0.0003 0.0002 0.0000 -0.0005 -0.0045 0.0015 0.0004 128 H008:2pz 0.0003 -0.0001 0.0004 0.0020 0.0069 -0.0123 -0.0016 129 H009:1s -0.0001 0.0000 0.0001 0.0007 -0.0099 -0.2441 -0.1050 130 H009:1s -0.0005 -0.0025 0.0019 0.0061 -0.0377 0.1402 0.0285 131 H009:1s 0.0001 -0.0008 0.0000 0.0004 -0.0048 -0.0062 0.0084 132 H009:2px -0.0001 0.0000 0.0000 -0.0001 -0.0019 -0.0112 -0.0041 133 H009:2py 0.0000 0.0000 0.0000 0.0002 0.0007 0.0144 0.0063 134 H009:2pz 0.0000 0.0000 0.0000 0.0002 0.0003 0.0089 0.0034 135 H009:2px -0.0005 -0.0005 0.0008 0.0014 -0.0107 0.0108 -0.0067 136 H009:2py -0.0001 0.0002 -0.0003 -0.0015 0.0090 -0.0041 0.0057 137 H009:2pz -0.0001 0.0003 0.0000 -0.0007 0.0029 0.0039 0.0031 138 H010:1s -0.0001 0.0001 0.0001 0.0007 -0.0110 -0.2359 -0.1325 139 H010:1s -0.0009 -0.0048 0.0013 0.0059 0.0085 0.1239 0.0628 140 H010:1s -0.0003 -0.0007 0.0006 0.0004 -0.0051 -0.0025 0.0038 141 H010:2px 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0113 -0.0040 142 H010:2py 0.0000 0.0000 0.0000 -0.0002 -0.0006 -0.0167 -0.0086 143 H010:2pz 0.0000 0.0000 0.0000 0.0001 0.0002 0.0015 0.0015 144 H010:2px 0.0001 -0.0006 0.0003 0.0015 0.0104 0.0042 0.0045 145 H010:2py -0.0001 -0.0011 0.0001 0.0017 0.0009 -0.0011 -0.0024 146 H010:2pz 0.0002 0.0003 -0.0001 0.0001 0.0046 0.0054 0.0029 Orbital 8 9 10 11 12 13 14 1 O001:1s 0.0002 0.0000 -0.0001 -0.0014 0.0025 0.0001 0.0002 2 O001:1s 0.1357 0.1154 0.1589 -0.0646 0.0893 -0.0115 -0.0124 3 O001:1s 0.0266 0.0263 0.0410 0.0006 -0.0008 -0.0052 -0.0085 4 O001:1s 0.0120 0.0288 0.0224 -0.0304 0.0138 -0.0228 -0.0262 5 O001:2px 0.1957 0.3064 -0.0408 -0.2900 -0.0495 0.2514 0.3909 6 O001:2py 0.0232 -0.2111 -0.3420 -0.0916 -0.3220 0.1803 0.1434 7 O001:2pz -0.2031 0.1973 -0.2900 0.1674 0.0894 -0.2219 -0.1196 8 O001:2px 0.0159 0.0003 -0.0229 -0.0190 0.0023 0.0280 0.0424 9 O001:2py 0.0191 0.0161 0.0159 -0.0106 -0.0143 0.0177 0.0145 10 O001:2pz 0.0011 0.0093 0.0019 0.0183 0.0150 -0.0176 -0.0038 11 O001:2px 0.0129 0.0099 0.0038 0.0069 0.0001 0.0108 0.0280 12 O001:2py 0.0065 -0.0083 -0.0114 -0.0046 -0.0197 0.0087 -0.0047 13 O001:2pz -0.0040 0.0064 -0.0144 0.0065 0.0027 -0.0141 -0.0036 14 O001:3d2- 0.0078 0.0117 0.0022 -0.0052 -0.0014 0.0065 0.0088 15 O001:3d1- -0.0065 0.0032 -0.0119 0.0033 0.0008 -0.0013 -0.0031 16 O001:3d0 -0.0041 0.0071 0.0018 0.0014 0.0052 -0.0064 -0.0001 17 O001:3d1+ 0.0069 0.0016 0.0006 -0.0051 0.0003 0.0068 0.0040 18 O001:3d2+ -0.0051 0.0027 0.0094 0.0082 0.0084 -0.0041 -0.0080 19 O001:3d2- 0.0133 0.0144 -0.0026 -0.0102 0.0036 0.0098 0.0152 20 O001:3d1- -0.0090 0.0094 -0.0126 0.0072 0.0021 -0.0028 -0.0022 21 O001:3d0 -0.0066 0.0108 -0.0040 0.0072 0.0071 -0.0095 0.0023 22 O001:3d1+ 0.0112 0.0019 -0.0013 -0.0090 -0.0051 0.0110 0.0045 23 O001:3d2+ -0.0155 -0.0002 0.0110 0.0080 0.0114 -0.0111 -0.0182 24 C002:1s -0.0029 -0.0022 -0.0028 -0.0023 0.0007 0.0026 0.0020 25 C002:1s 0.2788 0.0410 0.0154 0.0432 -0.0375 -0.0077 -0.0327 26 C002:1s -0.0409 -0.0008 -0.0298 0.0290 -0.0012 -0.1201 -0.1417 27 C002:1s -0.1435 -0.0736 -0.1030 -0.2836 -0.0474 0.1228 0.1732 28 C002:2px 0.1669 0.3477 0.1238 0.1490 0.0648 0.2045 -0.0588 29 C002:2py 0.0612 0.0441 0.3513 0.1479 0.1800 -0.2439 -0.1603 30 C002:2pz -0.1668 0.2406 -0.2751 0.0981 0.2139 0.2410 -0.2153 31 C002:2px -0.0953 -0.1732 -0.0553 -0.0788 0.0020 0.0268 0.1167 32 C002:2py -0.0274 -0.0164 -0.1310 -0.1034 -0.0400 0.1412 0.1070 33 C002:2pz 0.1161 -0.1262 0.0794 -0.0249 -0.0259 -0.1072 0.0556 34 C002:2px 0.0187 0.0009 0.0322 0.0480 0.0031 -0.0384 -0.0233 35 C002:2py 0.0226 0.0144 0.0124 0.0440 0.0138 -0.0101 -0.0238 36 C002:2pz -0.0137 -0.0251 0.0154 -0.0365 -0.0233 -0.0149 0.0328 37 C002:3d2- -0.0086 -0.0130 -0.0137 0.0067 -0.0029 -0.0018 -0.0112 38 C002:3d1- 0.0081 -0.0042 -0.0016 -0.0062 -0.0063 0.0271 0.0006 39 C002:3d0 0.0024 0.0068 0.0205 0.0056 0.0073 -0.0178 0.0018 40 C002:3d1+ 0.0135 0.0052 0.0091 0.0110 0.0019 0.0094 -0.0127 41 C002:3d2+ -0.0088 -0.0001 0.0145 0.0098 0.0205 0.0001 -0.0221 42 C002:3d2- 0.0107 0.0151 0.0307 0.0180 0.0028 -0.0297 -0.0253 43 C002:3d1- -0.0127 0.0008 0.0190 0.0044 -0.0127 -0.0250 0.0089 44 C002:3d0 -0.0097 -0.0060 -0.0506 -0.0362 0.0212 0.0462 0.0171 45 C002:3d1+ -0.0375 -0.0197 -0.0025 -0.0189 -0.0276 0.0018 0.0343 46 C002:3d2+ 0.0061 -0.0044 0.0014 -0.0202 -0.0368 -0.0067 0.0275 47 C003:1s 0.0040 -0.0008 0.0013 0.0008 -0.0003 -0.0006 -0.0043 48 C003:1s -0.5354 -0.0729 0.1161 -0.0239 0.0246 0.0769 0.0165 49 C003:1s 0.1824 -0.0205 -0.1459 -0.0969 -0.0362 0.1039 0.1003 50 C003:1s 0.1440 -0.0275 0.1520 0.2627 0.0513 -0.0203 -0.2107 51 C003:2px -0.0667 -0.0247 -0.3782 0.0697 -0.0098 -0.3606 -0.0197 52 C003:2py 0.0801 -0.0763 -0.0616 -0.2398 0.0676 0.1490 0.0503 53 C003:2pz -0.1587 0.3794 0.1137 -0.1235 -0.0536 -0.2020 0.3545 54 C003:2px -0.0754 -0.0664 0.0991 -0.0860 0.0575 0.2330 0.0911 55 C003:2py -0.0853 -0.0153 0.0113 0.0423 0.0170 -0.0294 0.0109 56 C003:2pz 0.0298 -0.1125 0.0427 0.0429 -0.0691 0.0289 -0.2332 57 C003:2px 0.0388 0.0346 -0.0183 0.0769 0.0237 -0.0280 -0.0440 58 C003:2py 0.0096 0.0141 0.0104 0.0300 0.0012 -0.0182 -0.0108 59 C003:2pz -0.0158 -0.0032 -0.0545 -0.0378 0.0305 0.0220 0.0050 60 C003:3d2- 0.0063 -0.0003 0.0046 -0.0002 -0.0091 0.0129 0.0141 61 C003:3d1- -0.0020 -0.0050 -0.0051 0.0178 -0.0006 -0.0012 -0.0196 62 C003:3d0 -0.0045 -0.0052 0.0157 -0.0018 -0.0015 -0.0039 0.0269 63 C003:3d1+ 0.0065 0.0159 0.0165 0.0011 0.0164 0.0206 0.0122 64 C003:3d2+ 0.0019 0.0012 -0.0152 -0.0054 -0.0103 0.0202 -0.0016 65 C003:3d2- -0.0459 0.0133 -0.0003 0.0367 -0.0023 0.0008 0.0081 66 C003:3d1- -0.0063 0.0478 0.0039 -0.0148 -0.0287 -0.0012 0.0234 67 C003:3d0 0.0601 -0.0276 -0.0570 0.0165 0.0742 0.0108 -0.0102 68 C003:3d1+ 0.0356 0.0127 -0.0158 0.0472 -0.0308 -0.0613 -0.0328 69 C003:3d2+ -0.0161 0.0304 0.0308 -0.0051 -0.0315 -0.0122 0.0216 70 C004:1s -0.0043 -0.0025 -0.0006 0.0004 0.0004 -0.0017 0.0010 71 C004:1s 0.3110 0.0672 -0.0931 0.0106 0.0055 0.0557 -0.0098 72 C004:1s -0.1815 -0.0951 0.0592 -0.0267 0.0552 0.1315 0.0017 73 C004:1s 0.0149 0.0611 -0.0930 0.0130 0.0216 -0.0669 0.0333 74 C004:2px -0.1501 -0.2040 0.2203 0.0285 0.2490 0.4016 0.0651 75 C004:2py 0.0329 -0.0167 -0.0769 -0.4424 0.3612 -0.1413 -0.1186 76 C004:2pz -0.1072 0.0915 0.1801 -0.2633 -0.3375 0.1157 -0.3874 77 C004:2px -0.0368 0.0079 0.0163 -0.0349 -0.0434 0.0387 -0.0784 78 C004:2py 0.0068 0.0244 0.0174 0.1015 -0.1034 0.0286 0.0501 79 C004:2pz 0.0319 -0.0421 -0.0286 0.0668 0.1394 0.0338 0.1029 80 C004:2px -0.0041 0.0072 -0.0200 -0.0001 0.0102 -0.0041 0.0066 81 C004:2py -0.0002 -0.0065 0.0056 -0.0109 -0.0020 0.0019 -0.0059 82 C004:2pz 0.0069 0.0175 0.0117 0.0115 -0.0064 -0.0011 -0.0051 83 C004:3d2- 0.0032 0.0001 -0.0033 0.0124 -0.0096 0.0050 0.0108 84 C004:3d1- 0.0019 0.0023 -0.0017 -0.0154 -0.0020 -0.0025 -0.0123 85 C004:3d0 0.0042 0.0020 -0.0016 -0.0010 0.0199 -0.0049 0.0211 86 C004:3d1+ -0.0114 -0.0023 0.0161 0.0004 -0.0004 0.0150 0.0045 87 C004:3d2+ -0.0100 -0.0114 0.0087 -0.0018 0.0079 0.0149 -0.0042 88 C004:3d2- -0.0009 0.0256 -0.0088 -0.0076 0.0042 -0.0069 -0.0010 89 C004:3d1- -0.0047 0.0058 0.0030 0.0283 0.0022 0.0013 0.0212 90 C004:3d0 0.0103 0.0025 -0.0216 0.0062 -0.0251 -0.0041 -0.0080 91 C004:3d1+ 0.0082 -0.0143 -0.0219 0.0031 0.0400 0.0173 0.0065 92 C004:3d2+ -0.0176 0.0107 0.0266 -0.0033 -0.0306 0.0148 -0.0241 93 H005:1s 0.1625 0.3842 0.0261 0.2426 0.2052 0.2559 -0.2678 94 H005:1s -0.0044 -0.0064 -0.0099 -0.0008 0.0106 -0.0114 -0.0712 95 H005:1s -0.0002 0.0152 -0.0147 0.0000 0.0110 0.0334 -0.0137 96 H005:2px -0.0056 -0.0120 0.0015 -0.0071 -0.0063 -0.0063 0.0068 97 H005:2py -0.0027 -0.0037 0.0058 0.0001 0.0015 -0.0080 -0.0008 98 H005:2pz -0.0093 -0.0106 -0.0047 -0.0046 -0.0030 -0.0028 0.0013 99 H005:2px -0.0165 -0.0267 -0.0093 -0.0091 -0.0037 -0.0136 0.0217 100 H005:2py -0.0106 -0.0234 -0.0177 -0.0091 -0.0116 0.0043 0.0121 101 H005:2pz -0.0014 -0.0198 0.0205 0.0023 -0.0195 -0.0243 0.0177 102 H006:1s 0.2533 -0.1499 0.3897 0.0232 -0.0952 -0.4073 0.0887 103 H006:1s -0.0391 0.0128 0.0052 0.0554 -0.0339 -0.0624 0.0292 104 H006:1s -0.0072 -0.0219 0.0123 -0.0274 -0.0146 -0.0254 0.0192 105 H006:2px 0.0043 0.0045 0.0046 0.0033 -0.0007 0.0032 -0.0011 106 H006:2py -0.0096 0.0054 -0.0048 0.0025 0.0072 0.0041 -0.0056 107 H006:2pz 0.0117 -0.0046 0.0139 0.0018 -0.0017 -0.0096 -0.0008 108 H006:2px -0.0125 -0.0109 -0.0056 -0.0067 -0.0130 -0.0086 0.0111 109 H006:2py -0.0225 0.0072 -0.0347 -0.0172 0.0096 0.0211 -0.0114 110 H006:2pz 0.0105 -0.0099 0.0204 0.0018 -0.0193 -0.0300 0.0247 111 H007:1s -0.3841 0.2946 0.1833 -0.0916 -0.0580 -0.1916 0.3963 112 H007:1s 0.0440 -0.0250 -0.0022 0.0199 0.0114 -0.0291 0.1278 113 H007:1s 0.0026 0.0109 0.0309 0.0178 -0.0238 -0.0256 0.0121 114 H007:2px -0.0010 -0.0016 -0.0056 0.0001 -0.0015 -0.0066 -0.0016 115 H007:2py -0.0035 0.0023 0.0006 -0.0054 0.0009 -0.0001 0.0049 116 H007:2pz 0.0217 -0.0109 -0.0056 0.0009 -0.0001 0.0075 -0.0103 117 H007:2px -0.0123 0.0060 0.0137 -0.0072 0.0061 0.0087 0.0047 118 H007:2py -0.0028 -0.0179 0.0102 0.0088 0.0030 -0.0067 0.0051 119 H007:2pz 0.0217 -0.0220 -0.0104 -0.0113 -0.0245 0.0310 -0.0688 120 H008:1s 0.2216 -0.0694 -0.2012 0.1677 0.4498 -0.0919 0.3986 121 H008:1s -0.1044 0.0546 0.1315 -0.0327 -0.0318 0.0484 -0.0112 122 H008:1s 0.0076 0.0124 0.0123 0.0167 0.0024 0.0023 0.0007 123 H008:2px -0.0032 -0.0043 0.0052 0.0000 0.0037 0.0074 0.0020 124 H008:2py -0.0027 0.0010 0.0013 -0.0105 0.0025 -0.0019 -0.0060 125 H008:2pz 0.0130 -0.0015 -0.0093 0.0038 0.0150 -0.0023 0.0103 126 H008:2px 0.0064 0.0016 -0.0175 -0.0007 0.0066 -0.0052 0.0041 127 H008:2py -0.0018 -0.0055 -0.0039 0.0109 -0.0071 -0.0013 -0.0011 128 H008:2pz 0.0000 0.0178 0.0159 0.0084 0.0230 0.0000 0.0312 129 H009:1s 0.1829 0.1559 -0.1323 -0.4573 -0.0165 -0.2558 -0.3401 130 H009:1s -0.0946 -0.0417 -0.0086 0.0856 0.0097 0.0573 -0.0418 131 H009:1s -0.0036 -0.0033 -0.0158 -0.0030 0.0109 -0.0021 -0.0050 132 H009:2px 0.0046 0.0009 -0.0009 -0.0123 0.0040 -0.0007 -0.0080 133 H009:2py -0.0092 -0.0071 0.0046 0.0084 0.0075 0.0065 0.0087 134 H009:2pz -0.0074 -0.0030 0.0062 0.0049 -0.0063 0.0071 -0.0017 135 H009:2px -0.0002 0.0068 -0.0111 -0.0038 -0.0114 -0.0123 -0.0300 136 H009:2py 0.0001 -0.0016 0.0206 0.0090 -0.0167 0.0069 0.0249 137 H009:2pz 0.0031 -0.0101 0.0043 0.0025 0.0110 -0.0002 0.0180 138 H010:1s 0.1709 0.1514 -0.0739 0.3483 -0.4837 -0.0468 0.0290 139 H010:1s -0.0344 -0.1006 0.0271 -0.1075 0.0616 0.0649 -0.0284 140 H010:1s 0.0012 0.0000 -0.0072 0.0033 -0.0009 0.0001 -0.0086 141 H010:2px 0.0048 0.0016 0.0008 0.0107 -0.0082 0.0060 0.0023 142 H010:2py 0.0114 0.0075 -0.0052 0.0067 -0.0132 -0.0058 -0.0008 143 H010:2pz -0.0025 0.0010 0.0032 -0.0063 -0.0049 0.0025 -0.0079 144 H010:2px 0.0161 0.0013 -0.0065 -0.0091 -0.0141 -0.0013 -0.0065 145 H010:2py 0.0155 -0.0180 -0.0044 0.0031 -0.0146 0.0102 0.0010 146 H010:2pz 0.0037 0.0021 -0.0073 0.0086 0.0104 -0.0010 0.0127 Orbital 15 16 1 O001:1s -0.0011 -0.0041 2 O001:1s -0.0372 -0.1177 3 O001:1s 0.0003 -0.0216 4 O001:1s -0.0119 -0.0631 5 O001:2px 0.3489 -0.2742 6 O001:2py -0.0309 0.4095 7 O001:2pz 0.7104 -0.0015 8 O001:2px 0.0355 -0.0242 9 O001:2py -0.0047 0.0286 10 O001:2pz 0.0656 -0.0057 11 O001:2px 0.0522 -0.0320 12 O001:2py -0.0034 0.0252 13 O001:2pz 0.0876 -0.0113 14 O001:3d2- 0.0052 -0.0004 15 O001:3d1- 0.0074 0.0000 16 O001:3d0 0.0036 -0.0050 17 O001:3d1+ -0.0022 -0.0060 18 O001:3d2+ 0.0001 -0.0008 19 O001:3d2- 0.0134 -0.0089 20 O001:3d1- 0.0191 0.0013 21 O001:3d0 0.0155 -0.0090 22 O001:3d1+ -0.0053 -0.0029 23 O001:3d2+ -0.0048 -0.0030 24 C002:1s 0.0001 -0.0015 25 C002:1s -0.0074 -0.0555 26 C002:1s 0.0528 -0.0624 27 C002:1s -0.1190 0.0335 28 C002:2px 0.0240 0.4457 29 C002:2py -0.0118 -0.1562 30 C002:2pz -0.2438 -0.2298 31 C002:2px -0.0216 -0.0135 32 C002:2py -0.0231 0.0340 33 C002:2pz 0.0717 -0.0067 34 C002:2px 0.0121 0.0118 35 C002:2py 0.0163 -0.0034 36 C002:2pz -0.0349 -0.0026 37 C002:3d2- -0.0137 0.0084 38 C002:3d1- -0.0249 0.0100 39 C002:3d0 -0.0068 -0.0031 40 C002:3d1+ -0.0018 0.0190 41 C002:3d2+ -0.0175 -0.0259 42 C002:3d2- 0.0118 0.0051 43 C002:3d1- 0.0031 -0.0027 44 C002:3d0 -0.0023 0.0021 45 C002:3d1+ -0.0118 0.0022 46 C002:3d2+ -0.0009 -0.0109 47 C003:1s -0.0004 -0.0004 48 C003:1s 0.0099 -0.0319 49 C003:1s 0.0202 -0.0756 50 C003:1s 0.1819 -0.1077 51 C003:2px -0.1812 -0.1373 52 C003:2py -0.1016 -0.4915 53 C003:2pz -0.1879 0.0650 54 C003:2px -0.1022 0.0762 55 C003:2py 0.0018 0.0561 56 C003:2pz -0.0359 0.0158 57 C003:2px -0.0189 0.0034 58 C003:2py 0.0287 -0.0287 59 C003:2pz -0.0506 0.0256 60 C003:3d2- -0.0205 -0.0347 61 C003:3d1- -0.0059 0.0154 62 C003:3d0 -0.0249 0.0179 63 C003:3d1+ 0.0100 -0.0098 64 C003:3d2+ 0.0133 0.0035 65 C003:3d2- -0.0142 0.0054 66 C003:3d1- -0.0103 0.0010 67 C003:3d0 0.0580 -0.0143 68 C003:3d1+ 0.0303 -0.0242 69 C003:3d2+ -0.0149 0.0027 70 C004:1s 0.0023 -0.0014 71 C004:1s 0.0857 0.0017 72 C004:1s -0.0246 0.0410 73 C004:1s -0.0570 0.0346 74 C004:2px 0.2345 0.0541 75 C004:2py -0.0136 0.2066 76 C004:2pz 0.0998 -0.0243 77 C004:2px -0.1037 0.0530 78 C004:2py -0.0119 -0.0793 79 C004:2pz -0.0301 0.0325 80 C004:2px -0.0092 0.0148 81 C004:2py -0.0244 0.0036 82 C004:2pz -0.0072 0.0101 83 C004:3d2- -0.0049 -0.0223 84 C004:3d1- -0.0037 -0.0023 85 C004:3d0 -0.0034 0.0077 86 C004:3d1+ 0.0053 0.0005 87 C004:3d2+ 0.0066 0.0015 88 C004:3d2- 0.0150 0.0079 89 C004:3d1- -0.0066 -0.0131 90 C004:3d0 0.0170 -0.0207 91 C004:3d1+ 0.0122 0.0080 92 C004:3d2+ -0.0329 0.0123 93 H005:1s -0.1905 0.1712 94 H005:1s 0.0486 -0.0173 95 H005:1s 0.0146 -0.0003 96 H005:2px 0.0046 0.0025 97 H005:2py 0.0015 -0.0059 98 H005:2pz -0.0006 -0.0098 99 H005:2px -0.0008 -0.0071 100 H005:2py -0.0172 -0.0048 101 H005:2pz 0.0008 -0.0015 102 H006:1s 0.2539 0.0464 103 H006:1s -0.0157 -0.0293 104 H006:1s -0.0193 0.0042 105 H006:2px 0.0018 0.0077 106 H006:2py -0.0065 -0.0053 107 H006:2pz 0.0028 -0.0015 108 H006:2px -0.0019 -0.0089 109 H006:2py 0.0060 -0.0025 110 H006:2pz 0.0086 -0.0057 111 H007:1s -0.2175 0.1864 112 H007:1s 0.0108 -0.0042 113 H007:1s 0.0263 -0.0075 114 H007:2px -0.0022 -0.0028 115 H007:2py -0.0024 -0.0082 116 H007:2pz 0.0032 -0.0073 117 H007:2px 0.0130 0.0037 118 H007:2py -0.0087 0.0053 119 H007:2pz -0.0104 -0.0062 120 H008:1s -0.0515 0.1024 121 H008:1s -0.0882 0.0743 122 H008:1s -0.0014 0.0155 123 H008:2px 0.0035 0.0015 124 H008:2py 0.0008 0.0030 125 H008:2pz -0.0010 0.0039 126 H008:2px -0.0023 0.0002 127 H008:2py 0.0084 -0.0167 128 H008:2pz -0.0353 0.0263 129 H009:1s -0.0589 0.1529 130 H009:1s 0.0420 0.0562 131 H009:1s 0.0061 0.0097 132 H009:2px 0.0037 0.0044 133 H009:2py 0.0017 0.0001 134 H009:2pz 0.0039 -0.0027 135 H009:2px -0.0064 0.0134 136 H009:2py -0.0123 -0.0207 137 H009:2pz -0.0076 -0.0055 138 H010:1s -0.0757 -0.2666 139 H010:1s -0.0443 -0.0490 140 H010:1s -0.0247 -0.0095 141 H010:2px 0.0028 -0.0059 142 H010:2py -0.0023 -0.0047 143 H010:2pz 0.0019 -0.0007 144 H010:2px -0.0122 -0.0200 145 H010:2py -0.0080 -0.0315 146 H010:2pz -0.0010 -0.0027 >>>> Total CPU time used in SIRIUS : 50.85 seconds >>>> Total wall time used in SIRIUS : 280.00 seconds Date and time (Linux) : Wed Feb 14 17:38:39 2007 Host name : node26.cluster.unifr.ch - End of Wave Function Section ***************************************************************** ******** Output from **PROPE input processing for ABACUS ******** ***************************************************************** The following molecular properties will be calculated in this run: ------------------------------------------------------------------ The molecular gradient The molecular Hessian Dipole moment gradient Vibrational analysis Vibrational circular dichroism (VCD) Natural orbital connection is used for perturbation dependent basis sets. Default print level: 1 Changes of defaults for VIBANA: ------------------------------- Vibrational analysis will be based on Hessian read from file Vibrational analysis for parent molecule only. Gauge origin : 0.000000 0.000000 0.000000 Starting in Static Property Section - Date and time (Linux) : Wed Feb 14 17:38:40 2007 Host name : node26.cluster.unifr.ch ************************** *** Output from TROINV *** ************************** Dependent and independent Cartesian coordinates ----------------------------------------------- Symmetry 1 O001 x - dependent O001 y - dependent O001 z - dependent C002 x - dependent C002 y - dependent C002 z - independent C003 x - dependent C003 y - independent C003 z - independent C004 x - independent C004 y - independent C004 z - independent H005 x - independent H005 y - independent H005 z - independent H006 x - independent H006 y - independent H006 z - independent H007 x - independent H007 y - independent H007 z - independent H008 x - independent H008 y - independent H008 z - independent H009 x - independent H009 y - independent H009 z - independent H010 x - independent H010 y - independent H010 z - independent Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye Nuclear contribution to dipole gradient --------------------------------------- Ex Ey Ez O001 x 8.00000000 0.00000000 0.00000000 O001 y 0.00000000 8.00000000 0.00000000 O001 z 0.00000000 0.00000000 8.00000000 C002 x 6.00000000 0.00000000 0.00000000 C002 y 0.00000000 6.00000000 0.00000000 C002 z 0.00000000 0.00000000 6.00000000 C003 x 6.00000000 0.00000000 0.00000000 C003 y 0.00000000 6.00000000 0.00000000 C003 z 0.00000000 0.00000000 6.00000000 C004 x 6.00000000 0.00000000 0.00000000 C004 y 0.00000000 6.00000000 0.00000000 C004 z 0.00000000 0.00000000 6.00000000 H005 x 1.00000000 0.00000000 0.00000000 H005 y 0.00000000 1.00000000 0.00000000 H005 z 0.00000000 0.00000000 1.00000000 H006 x 1.00000000 0.00000000 0.00000000 H006 y 0.00000000 1.00000000 0.00000000 H006 z 0.00000000 0.00000000 1.00000000 H007 x 1.00000000 0.00000000 0.00000000 H007 y 0.00000000 1.00000000 0.00000000 H007 z 0.00000000 0.00000000 1.00000000 H008 x 1.00000000 0.00000000 0.00000000 H008 y 0.00000000 1.00000000 0.00000000 H008 z 0.00000000 0.00000000 1.00000000 H009 x 1.00000000 0.00000000 0.00000000 H009 y 0.00000000 1.00000000 0.00000000 H009 z 0.00000000 0.00000000 1.00000000 H010 x 1.00000000 0.00000000 0.00000000 H010 y 0.00000000 1.00000000 0.00000000 H010 z 0.00000000 0.00000000 1.00000000 Kinetic energy integral gradient -------------------------------- O001 -0.2223688429 0.6991521499 0.3102523719 C002 -0.2770252282 -0.3944075448 0.0675295094 C003 0.1246821498 -0.0270662137 -0.2735200879 C004 0.2861069842 -0.0262780423 0.0142509088 H005 -0.3220476270 -0.0947884927 -0.2625191264 H006 0.0360504727 -0.2245126423 0.3499138727 H007 0.0067773374 0.0855002542 -0.4121122452 H008 -0.0470786010 -0.0882082564 0.4034822024 H009 0.2092305813 -0.2857907256 -0.1696567782 H010 0.2056727738 0.3563995138 -0.0276206276 Nuclear attraction integral gradient ------------------------------------ O001 12.0597624068 -23.5705851213 -9.5842224637 C002 13.2670403828 15.7079829395 -2.1484486731 C003 -4.5255356524 1.4869671928 12.7090819160 C004 -17.4588237704 1.4712557462 -2.4554454622 H005 4.7205871260 1.8179294225 3.2638877711 H006 0.4089194881 3.6475197402 -4.6480378382 H007 -0.4377500466 -1.1334600115 6.4810549270 H008 -0.9648669702 1.4131148984 -5.5390821226 H009 -3.5108230890 3.5077017054 1.7432929561 H010 -3.5585098751 -4.3484265122 0.1779189896 Reorthonormalization gradient ----------------------------- O001 -0.1078932004 0.3410208582 0.1610572609 C002 -0.2543268794 -0.2395514436 0.0661838889 C003 -0.1108683687 -0.0990491883 -0.2293235380 C004 0.4257150306 0.0053835561 0.0367410939 H005 -0.1223493636 0.0001416485 -0.1116528422 H006 0.0285289448 -0.0587207219 0.1457603392 H007 -0.0048453083 0.0489072446 -0.1792199475 H008 -0.0175771871 -0.0409736555 0.1761545761 H009 0.0874917750 -0.1083872751 -0.0548644187 H010 0.0761245572 0.1512289770 -0.0108364126 Kinetic energy integral Hessian ------------------------------- O001 x O001 y O001 z C002 x C002 y C002 z O001 x -0.231807 O001 y -0.100035 0.244263 O001 z -0.286216 0.264978 -0.454805 C002 x 0.352295 -0.189757 -0.029727 -0.570787 C002 y -0.189757 -0.469567 -0.051115 0.550643 -0.214097 C002 z -0.029727 -0.051115 0.389270 0.110961 -0.253661 -0.729910 C003 x -0.115052 0.283081 0.299997 -0.162616 -0.276806 0.193645 C003 y 0.283081 0.196412 -0.215722 -0.276806 0.274311 0.130419 C003 z 0.299997 -0.215722 0.036212 0.193645 0.130419 0.250939 C004 x 0.007485 -0.001483 0.014889 0.022833 0.011226 0.001724 C004 y -0.001483 0.012975 -0.005466 0.011226 -0.015533 0.001076 C004 z 0.014889 -0.005466 0.009718 0.001724 0.001076 -0.019797 H005 x -0.000236 0.006681 0.006328 0.024116 -0.114975 -0.243844 H005 y 0.006681 0.006366 0.009245 -0.114975 0.291677 -0.080476 H005 z 0.006328 0.009245 0.002284 -0.243844 -0.080476 0.132578 H006 x -0.005702 0.000737 0.000111 0.322392 0.009453 -0.026578 H006 y 0.000737 0.015366 -0.007123 0.009453 0.145782 0.264346 H006 z 0.000111 -0.007123 -0.002863 -0.026578 0.264346 -0.025611 H007 x -0.004238 -0.002895 -0.008882 -0.001064 0.009452 -0.015942 H007 y -0.002895 -0.004716 0.006691 0.009452 -0.006518 -0.011611 H007 z -0.008882 0.006691 0.017904 -0.015942 -0.011611 0.002593 H008 x -0.001856 0.001171 0.001743 0.016086 0.002079 0.010250 H008 y 0.001171 0.000786 -0.000990 0.002079 -0.003897 0.001158 H008 z 0.001743 -0.000990 0.002856 0.010250 0.001158 0.000667 H009 x -0.004361 0.002648 0.000833 0.000498 0.000808 -0.000312 H009 y 0.002648 -0.001325 -0.000479 0.000808 -0.000611 -0.000074 H009 z 0.000833 -0.000479 0.000062 -0.000312 -0.000074 -0.000368 H010 x 0.003471 -0.000148 0.000924 -0.003752 -0.002123 -0.000179 H010 y -0.000148 -0.000561 -0.000019 -0.002123 -0.001546 -0.000063 H010 z 0.000924 -0.000019 -0.000636 -0.000179 -0.000063 -0.000363 C003 x C003 y C003 z C004 x C004 y C004 z C003 x 0.345417 C003 y -0.066133 -1.174301 C003 z -0.194812 -0.030475 -0.381437 C004 x -0.342450 0.064335 -0.291462 -0.426007 C004 y 0.064335 0.388659 0.032653 -0.039279 -0.682752 C004 z -0.291462 0.032653 0.272892 0.063585 -0.007303 -0.628217 H005 x 0.012681 0.004204 0.001885 -0.003597 -0.000818 -0.000570 H005 y 0.004204 -0.003742 0.000015 -0.000818 0.000004 -0.000110 H005 z 0.001885 0.000015 -0.004764 -0.000570 -0.000110 0.000090 H006 x -0.009463 0.009045 -0.012368 0.008712 0.005010 -0.004729 H006 y 0.009045 0.000514 -0.016572 0.005010 0.000458 -0.002210 H006 z -0.012368 -0.016572 0.008133 -0.004729 -0.002210 -0.000200 H007 x 0.311275 -0.012281 0.024371 0.002067 -0.002146 0.011395 H007 y -0.012281 0.317592 0.098861 -0.002146 -0.011606 -0.001987 H007 z 0.024371 0.098861 -0.195350 0.011395 -0.001987 -0.003739 H008 x -0.020250 0.006357 -0.017074 0.333365 -0.013776 0.057034 H008 y 0.006357 0.001866 0.003576 -0.013776 0.298097 0.102296 H008 z -0.017074 0.003576 -0.001741 0.057034 0.102296 -0.161767 H009 x -0.005071 0.006504 -0.001182 0.188389 0.184883 0.118564 H009 y 0.006504 -0.002304 0.001116 0.184883 0.057944 -0.153976 H009 z -0.001182 0.001116 0.001463 0.118564 -0.153976 0.222297 H010 x -0.014471 -0.018306 -0.002999 0.209203 -0.207953 0.029571 H010 y -0.018306 0.000993 -0.003870 -0.207953 -0.048245 0.035028 H010 z -0.002999 -0.003870 0.013654 0.029571 0.035028 0.308723 H005 x H005 y H005 z H006 x H006 y H006 z H005 x -0.032511 H005 y 0.103104 -0.281533 H005 z 0.227612 0.077387 -0.135587 H006 x -0.006055 -0.002318 0.012401 -0.311196 H006 y -0.002318 -0.013106 -0.004040 -0.021377 -0.148479 H006 z 0.012401 -0.004040 0.005618 0.029490 -0.236784 0.018240 H007 x 0.005642 0.004141 -0.003785 -0.000421 -0.001227 0.002063 H007 y 0.004141 0.000449 -0.002021 -0.001227 -0.000816 0.002408 H007 z -0.003785 -0.002021 -0.000072 0.002063 0.002408 -0.003422 H008 x 0.000041 0.000022 -0.000007 0.000423 0.000418 0.000063 H008 y 0.000022 -0.000037 0.000004 0.000418 0.000247 0.000036 H008 z -0.000007 0.000004 -0.000075 0.000063 0.000036 0.000016 H009 x 0.000043 0.000004 -0.000001 0.001123 0.000100 -0.000398 H009 y 0.000004 -0.000116 -0.000001 0.000100 0.000013 -0.000031 H009 z -0.000001 -0.000001 -0.000117 -0.000398 -0.000031 0.000154 H010 x -0.000123 -0.000046 -0.000018 0.000187 0.000159 -0.000054 H010 y -0.000046 0.000037 -0.000004 0.000159 0.000019 -0.000031 H010 z -0.000018 -0.000004 0.000045 -0.000054 -0.000031 -0.000066 H007 x H007 y H007 z H008 x H008 y H008 z H007 x -0.320554 H007 y 0.007411 -0.293684 H007 z -0.012636 -0.092423 0.188312 H008 x -0.001582 0.000930 -0.004235 -0.310594 H008 y 0.000930 0.000145 0.001848 -0.001319 -0.288764 H008 z -0.004235 0.001848 -0.007834 -0.037060 -0.103343 0.164614 H009 x 0.005713 -0.004103 0.004532 -0.007765 -0.001790 -0.005066 H009 y -0.004103 0.000008 -0.002325 -0.001790 -0.007482 0.005192 H009 z 0.004532 -0.002325 0.000334 -0.005066 0.005192 0.005275 H010 x 0.003163 0.000719 0.003118 -0.007870 0.005908 -0.005648 H010 y 0.000719 -0.000853 0.000559 0.005908 -0.000960 -0.009776 H010 z 0.003118 0.000559 0.001275 -0.005648 -0.009776 -0.002011 H009 x H009 y H009 z H010 x H010 y H010 z H009 x -0.169079 H009 y -0.189511 -0.053144 H009 z -0.117013 0.146675 -0.220559 H010 x -0.009491 0.000457 0.000043 -0.180317 H010 y 0.000457 0.007015 0.003902 0.221333 0.044101 H010 z 0.000043 0.003902 -0.008540 -0.024758 -0.025727 -0.312081 Nuclear attraction integral Hessian ----------------------------------- O001 x O001 y O001 z C002 x C002 y C002 z O001 x 5.855789 O001 y 3.485060 -1.552015 O001 z 4.692941 -5.220896 11.557618 C002 x -8.138727 3.155973 0.772269 11.747818 C002 y 2.562815 6.722867 1.366834 -8.532873 6.670132 C002 z 0.620827 1.092727 -8.408565 0.070341 2.711892 17.962700 C003 x 0.184427 -5.763595 -4.713134 0.584849 4.799638 -2.947830 C003 y -5.286269 -4.422562 3.865281 4.066083 -6.603391 -2.007434 C003 z -4.841421 4.162518 -2.141778 -3.113531 -2.342005 -5.838004 C004 x 1.257369 -0.664573 -0.441960 1.379162 0.078534 0.074069 C004 y -0.680849 -0.928932 0.175411 0.163216 -0.117086 -0.016326 C004 z -0.384908 0.182201 -1.037270 0.022170 -0.055935 -0.059737 H005 x 0.190039 0.082247 0.031475 -1.635731 1.033601 2.217985 H005 y 0.233694 0.083117 0.026792 1.082889 -4.068030 0.711279 H005 z 0.116155 -0.013914 -0.024786 2.130345 0.637605 -2.589745 H006 x 0.008420 -0.009003 -0.015026 -4.456921 0.059223 0.116326 H006 y 0.044447 0.157220 -0.290333 0.017005 -2.836768 -2.531671 H006 z -0.022936 -0.115647 0.176447 0.192512 -2.477784 -1.297317 H007 x 0.140173 0.040867 -0.102679 0.188664 -0.081733 -0.004849 H007 y -0.005453 0.037783 0.014307 -0.068686 0.119400 0.032686 H007 z -0.035344 -0.152597 0.204025 0.140468 0.195239 0.320452 H008 x 0.088860 -0.072820 -0.050252 -0.176800 -0.075398 -0.148506 H008 y -0.120537 -0.070683 0.009973 -0.009944 0.135557 -0.012519 H008 z 0.005531 0.012081 -0.155877 -0.216524 -0.058220 0.074034 H009 x 0.296950 -0.276639 -0.086564 0.217839 -0.078064 -0.023548 H009 y -0.263990 0.028687 0.062290 -0.102842 -0.050466 0.014742 H009 z -0.065135 0.048513 -0.120770 -0.030446 0.012068 -0.058931 H010 x 0.116699 0.022482 -0.087070 0.289848 0.234256 0.025185 H010 y 0.031081 -0.055482 -0.009659 0.229180 0.027785 0.004626 H010 z -0.085709 0.005014 -0.049043 0.032396 0.010307 -0.104887 C003 x C003 y C003 z C004 x C004 y C004 z C003 x 0.246899 C003 y 1.588060 23.833073 C003 z 3.126439 -0.608240 15.317499 C004 x 1.974816 -0.807495 4.351667 5.767648 C004 y -0.937260 -8.496290 -0.517462 1.164798 16.065066 C004 z 4.079693 -0.443999 -6.877355 -2.094949 0.237385 14.552490 H005 x -0.107775 0.172603 0.041135 0.337824 0.084570 0.047903 H005 y 0.074779 0.116452 0.031291 0.122249 -0.093390 0.009998 H005 z -0.073336 0.030967 0.038983 0.081313 0.015524 -0.103237 H006 x 0.379458 0.038935 0.071099 -0.114655 -0.075266 0.102943 H006 y -0.043986 0.175829 0.182001 -0.150464 0.030214 0.056963 H006 z 0.119674 0.091232 -0.054988 0.160691 0.048914 0.031711 H007 x -4.183613 0.202177 -0.310113 0.118347 -0.033425 0.071314 H007 y 0.200650 -4.482694 -0.844929 0.009500 0.162942 -0.023894 H007 z -0.403801 -0.847717 -0.046725 -0.053597 -0.049405 0.368068 H008 x 0.422822 -0.168023 0.394319 -4.530473 0.134032 -0.388861 H008 y -0.211509 -0.142252 -0.141875 0.220092 -4.042904 -0.907328 H008 z 0.639370 -0.156512 0.114928 -0.806266 -0.871725 0.112819 H009 x 0.165360 -0.308609 0.107993 -2.943981 -1.623019 -1.105715 H009 y -0.306424 0.100905 -0.073464 -1.477654 -1.784551 1.311896 H009 z 0.047131 -0.031286 -0.089430 -0.997417 1.266167 -3.177471 H010 x 0.332756 0.502538 0.172414 -3.246058 1.803202 -0.349590 H010 y 0.599645 -0.079071 0.152164 1.505013 -0.795070 -0.367287 H010 z 0.125794 0.107709 -0.423130 -0.273549 -0.288484 -3.810018 H005 x H005 y H005 z H006 x H006 y H006 z H005 x 0.996945 H005 y -1.382953 3.549031 H005 z -2.254798 -0.856132 2.567290 H006 x 0.263648 0.000528 -0.120197 4.003449 H006 y 0.147696 0.401885 0.135196 -0.099493 2.083025 H006 z -0.308995 -0.039628 0.057739 -0.029913 2.646812 0.909214 H007 x -0.143325 -0.148473 0.088632 -0.040377 0.095820 -0.138755 H007 y -0.141402 0.036915 0.047023 0.076676 -0.009127 -0.150163 H007 z 0.196631 0.110189 0.067350 -0.152264 -0.201338 0.185360 H008 x 0.035676 0.011963 0.022456 0.006938 -0.004153 0.003676 H008 y 0.007342 -0.010695 0.003576 -0.003637 -0.018666 0.000764 H008 z 0.025693 0.006204 0.000072 0.008098 0.000383 -0.011058 H009 x 0.071256 0.007011 0.008936 -0.065680 -0.017237 0.028180 H009 y -0.004743 -0.014861 -0.000364 -0.000073 0.014040 -0.001008 H009 z 0.003131 0.000277 -0.012765 0.021571 0.003908 0.006567 H010 x -0.008556 -0.001689 0.000495 0.015721 0.010364 -0.004134 H010 y 0.001040 -0.000423 0.000521 0.012109 0.002347 -0.003492 H010 z -0.000161 -0.000269 -0.000903 -0.002636 -0.001920 -0.003676 H007 x H007 y H007 z H008 x H008 y H008 z H007 x 4.129849 H007 y -0.123578 4.145958 H007 z 0.316884 1.000401 -1.546376 H008 x -0.019922 -0.062756 0.311187 3.712121 H008 y -0.057432 -0.116529 -0.130093 0.288226 3.940606 H008 z 0.254931 -0.116973 0.419811 -0.205478 1.092831 -0.701440 H009 x -0.121941 0.123985 -0.188222 0.219196 0.004515 0.122791 H009 y 0.127126 0.049978 0.097005 0.014764 0.212639 -0.152901 H009 z -0.094723 0.048713 0.052271 0.016827 -0.025325 -0.000250 H010 x -0.067854 -0.008934 -0.131941 0.241582 -0.117115 0.171854 H010 y -0.021349 0.055373 -0.021685 -0.065836 0.112928 0.244832 H010 z -0.080642 -0.007171 -0.024237 0.044632 0.109996 0.146960 H009 x H009 y H009 z H010 x H010 y H010 z H009 x 1.911375 H009 y 2.105138 1.447587 H009 z 1.134420 -1.238417 3.195297 H010 x 0.249627 -0.091302 -0.035358 2.076235 H010 y 0.062919 -0.003958 -0.084618 -2.353802 0.735570 H010 z 0.001731 -0.019779 0.205482 0.238146 0.084598 4.063452 Highest order reorthonormalization Hessian ------------------------------------------ O001 x O001 y O001 z C002 x C002 y C002 z O001 x -0.322848 O001 y -0.042077 -0.189763 O001 z -0.081005 0.084598 -0.382598 C002 x 0.259785 -0.065510 -0.019202 -0.660809 C002 y -0.065510 0.011988 -0.005716 0.172440 -0.615525 C002 z -0.019202 -0.005716 0.265324 0.028850 -0.081817 -0.755937 C003 x 0.096595 0.099466 0.074496 0.127824 -0.072686 0.041800 C003 y 0.099466 0.171449 -0.074007 -0.072686 0.286249 0.035908 C003 z 0.074496 -0.074007 0.110115 0.041800 0.035908 0.247110 C004 x 0.004827 -0.007811 0.014007 -0.029422 0.003524 -0.000535 C004 y -0.007811 0.023111 -0.005201 0.003524 -0.010762 0.001846 C004 z 0.014007 -0.005201 0.011257 -0.000535 0.001846 -0.016350 H005 x -0.006280 0.009647 0.008773 0.121236 -0.032056 -0.054351 H005 y 0.009647 -0.002578 0.010808 -0.032056 0.189915 -0.011797 H005 z 0.008773 0.010808 -0.006068 -0.054351 -0.011797 0.153260 H006 x -0.014404 0.001626 -0.000396 0.196490 -0.009960 0.000318 H006 y 0.001626 0.006169 -0.009319 -0.009960 0.159543 0.068017 H006 z -0.000396 -0.009319 -0.009771 0.000318 0.068017 0.119847 H007 x -0.014396 -0.001626 -0.008898 -0.009037 0.005297 -0.007534 H007 y -0.001626 -0.016097 0.003827 0.005297 -0.010214 -0.007022 H007 z -0.008898 0.003827 0.008260 -0.007534 -0.007022 -0.010762 H008 x 0.004346 -0.002814 0.007338 0.011181 0.002068 0.011473 H008 y -0.002814 -0.001678 -0.003328 0.002068 -0.011928 0.001315 H008 z 0.007338 -0.003328 0.001037 0.011473 0.001315 -0.007356 H009 x -0.011802 0.009906 0.002399 -0.007877 0.003588 0.000317 H009 y 0.009906 -0.000282 -0.001507 0.003588 0.001805 -0.000246 H009 z 0.002399 -0.001507 0.005024 0.000317 -0.000246 0.002170 H010 x 0.004177 -0.000807 0.002489 -0.009370 -0.006704 -0.001136 H010 y -0.000807 -0.002320 -0.000156 -0.006704 -0.001072 -0.000489 H010 z 0.002489 -0.000156 -0.002578 -0.001136 -0.000489 0.002692 C003 x C003 y C003 z C004 x C004 y C004 z C003 x -0.479259 C003 y -0.029855 -1.006064 C003 z -0.023041 0.016382 -0.788878 C004 x 0.109019 0.010303 -0.074198 -0.629396 C004 y 0.010303 0.348176 0.007456 -0.007330 -0.781050 C004 z -0.074198 0.007456 0.324066 0.012057 0.000641 -0.737198 H005 x 0.015597 0.002608 0.004110 -0.009232 -0.002643 -0.000586 H005 y 0.002608 -0.006503 -0.000074 -0.002643 0.003511 -0.000089 H005 z 0.004110 -0.000074 -0.006401 -0.000586 -0.000089 0.004321 H006 x -0.019886 0.003826 -0.008451 0.007957 0.008025 -0.007996 H006 y 0.003826 -0.007828 -0.012858 0.008025 -0.003954 -0.004019 H006 z -0.008451 -0.012858 0.003934 -0.007996 -0.004019 -0.004763 H007 x 0.171642 -0.011883 0.012794 -0.004690 -0.000290 0.002445 H007 y -0.011883 0.194722 0.025460 -0.000290 -0.011001 -0.000148 H007 z 0.012794 0.025460 0.078582 0.002445 -0.000148 -0.013953 H008 x -0.010558 0.007760 -0.020952 0.203731 -0.005778 0.020421 H008 y 0.007760 0.012406 0.004638 -0.005778 0.185765 0.017864 H008 z -0.020952 0.004638 0.003891 0.020421 0.017864 0.093366 H009 x -0.006059 0.010646 -0.002237 0.169124 0.030435 0.023977 H009 y 0.010646 -0.003703 0.001920 0.030435 0.136876 -0.025387 H009 z -0.002237 0.001920 0.002344 0.023977 -0.025387 0.166152 H010 x -0.004913 -0.020186 -0.004319 0.178083 -0.028436 0.010408 H010 y -0.020186 0.011094 -0.004824 -0.028436 0.109327 0.007037 H010 z -0.004319 -0.004824 0.025238 0.010408 0.007037 0.173100 H005 x H005 y H005 z H006 x H006 y H006 z H005 x -0.107794 H005 y 0.016574 -0.162023 H005 z 0.043512 0.006898 -0.130603 H006 x -0.016056 -0.000875 0.006501 -0.160836 H006 y -0.000875 -0.020167 -0.001957 0.000022 -0.133961 H006 z 0.006501 -0.001957 -0.011502 0.006169 -0.046349 -0.091584 H007 x 0.006124 0.007185 -0.006909 0.002325 -0.003465 0.005807 H007 y 0.007185 -0.003092 -0.003610 -0.003465 0.001462 0.006512 H007 z -0.006909 -0.003610 -0.003655 0.005807 0.006512 -0.005510 H008 x -0.001640 -0.000406 -0.000954 0.000351 0.000717 0.000163 H008 y -0.000406 0.000489 -0.000185 0.000717 0.000479 0.000086 H008 z -0.000954 -0.000185 0.000178 0.000163 0.000086 0.000046 H009 x -0.002361 -0.000107 -0.000151 0.005036 0.000645 -0.002313 H009 y -0.000107 0.000497 0.000001 0.000645 -0.001573 -0.000197 H009 z -0.000151 0.000001 0.000496 -0.002313 -0.000197 -0.000777 H010 x 0.000407 0.000072 0.000056 -0.000976 -0.000560 0.000198 H010 y 0.000072 -0.000049 0.000005 -0.000560 -0.000170 0.000084 H010 z 0.000056 0.000005 -0.000027 0.000198 0.000084 0.000080 H007 x H007 y H007 z H008 x H008 y H008 z H007 x -0.163934 H007 y 0.008257 -0.152750 H007 z -0.001334 -0.026893 -0.034891 H008 x 0.000808 0.002610 -0.011750 -0.179016 H008 y 0.002610 0.006024 0.004837 -0.007342 -0.168433 H008 z -0.011750 0.004837 -0.014518 0.001259 -0.022326 -0.062293 H009 x 0.006481 -0.007522 0.008297 -0.014903 -0.001040 -0.003072 H009 y -0.007522 -0.004546 -0.004095 -0.001040 -0.013910 0.004020 H009 z 0.008297 -0.004095 -0.004028 -0.003072 0.004020 -0.003963 H010 x 0.004676 0.001438 0.007082 -0.014303 0.004225 -0.003925 H010 y 0.001438 -0.004509 0.001132 0.004225 -0.009213 -0.006921 H010 z 0.007082 0.001132 0.000475 -0.003925 -0.006921 -0.010389 H009 x H009 y H009 z H010 x H010 y H010 z H009 x -0.124347 H009 y -0.047152 -0.110988 H009 z -0.027265 0.023283 -0.154751 H010 x -0.013292 0.000602 0.000047 -0.144488 H010 y 0.000602 -0.004178 0.002208 0.050355 -0.098910 H010 z 0.000047 0.002208 -0.012666 -0.010900 0.001924 -0.175925 Electronic contributions to static part of dipole gradient ---------------------------------------------------------- Ex Ey Ez O001 x -8.82556546 -0.05683885 0.11518354 O001 y 0.00067330 -8.64236897 0.06750285 O001 z 0.12860548 0.08747429 -8.61499322 C002 x -5.48694339 -0.12344617 -0.21637641 C002 y 0.11714864 -5.70332170 0.11162334 C002 z -0.30980131 0.27479391 -5.98652862 C003 x -7.18299199 -0.08724050 -0.42943753 C003 y -0.38995204 -5.83772941 0.16133634 C003 z -0.20734250 -0.06917611 -6.44530924 C004 x -5.43657043 0.04732967 0.28297705 C004 y 0.00412220 -6.39595159 -0.05452263 C004 z -0.05261700 -0.02233476 -6.45083960 H005 x -0.63039044 0.20731780 0.22966248 H005 y 0.05211040 -1.08384133 0.02798747 H005 z 0.42978366 0.17935467 -0.84046945 H006 x -1.09028886 -0.04372707 0.08855698 H006 y 0.05105399 -0.94099522 -0.17874867 H006 z -0.11078390 -0.35276380 -0.73560321 H007 x -1.02286321 -0.03638463 0.02288213 H007 y -0.03262776 -1.11841742 -0.11532907 H007 z -0.04696513 -0.06247270 -0.62241643 H008 x -0.99398250 0.09408650 -0.10001812 H008 y -0.01881064 -0.97131206 -0.11298653 H008 z 0.29464179 -0.12196020 -0.58476250 H009 x -0.65918808 -0.13188836 -0.05479033 H009 y -0.30650044 -0.68397791 0.15548270 H009 z -0.14929085 0.16323144 -0.81496053 H010 x -0.67121564 0.13079163 0.06136020 H010 y 0.52278234 -0.62208440 -0.06234578 H010 z 0.02376977 -0.07614675 -0.90411720 Nuclear contribution to dipole moments -------------------------------------- au Debye x -0.00000003 -0.00000007 y -0.00000002 -0.00000005 z 0.00000001 0.00000002 1 a.u. = 2.54175 Debye 1 <<<<<<<<<< Output from TWOEXP >>>>>>>>>> Two-electron integral gradient ------------------------------ O001 -5.6165989977 10.7295220689 4.4760415988 C002 -6.7604169129 -7.2094045108 1.2873488531 C003 0.6320330508 -0.5557061664 -6.0222982237 C004 10.1153046979 -0.7559186278 0.9547302223 H005 -2.3987731899 -0.8147682410 -1.7354111371 H006 -0.1548188285 -1.7816568394 2.4291582333 H007 0.2502621212 0.6022862514 -3.4461890809 H008 0.4762949034 -0.7926599630 2.9242466325 H009 1.7150223713 -1.6998245012 -0.7867092602 H010 1.7416907844 2.2781305294 -0.0809178382 Potential energy (NN + NE + EE) gradient ---------------------------------------- O001 0.3376788178 -1.0612832912 -0.4807761166 C002 0.5383504534 0.6436596291 -0.1355867765 C003 -0.0275975131 0.1278843364 0.5086758142 C004 -0.7100647040 0.0217707491 -0.0485245132 H005 0.4487286510 0.0981166469 0.3778763301 H006 -0.0651081692 0.2881118311 -0.4997377702 H007 -0.0027334798 -0.1344007724 0.5978852763 H008 0.0647886767 0.1300450742 -0.5835505013 H009 -0.2997298323 0.3966282391 0.2254285950 H010 -0.2843129006 -0.5105324423 0.0383096623 Molecular gradient ------------------ O001 0.0074167746 -0.0211102831 -0.0094664838 C002 0.0069983458 0.0097006407 -0.0018733782 C003 -0.0137837321 0.0017689344 0.0058321883 C004 0.0017573109 0.0008762629 0.0024674895 H005 0.0043316603 0.0034698027 0.0037043615 H006 -0.0005287517 0.0048784669 -0.0040635582 H007 -0.0008014507 0.0000067263 0.0065530836 H008 0.0001328886 0.0008631623 -0.0039137228 H009 -0.0030074760 0.0024502384 0.0009073982 H010 -0.0025155696 -0.0029039515 -0.0001473780 Molecular gradient norm: 3.39E-02 Two-electron integral Hessian ----------------------------- O001 x O001 y O001 z C002 x C002 y C002 z O001 x -4.942178 O001 y -1.263152 -2.918797 O001 z -1.852313 1.833370 -7.584996 C002 x 5.245561 -1.740092 -0.519584 -10.431068 C002 y -1.228925 -1.367287 -0.353515 4.214388 -8.820440 C002 z -0.399149 -0.106393 5.455311 0.139255 -1.697445 -13.548580 C003 x 0.988148 2.589386 1.815356 1.149267 -2.470211 1.149111 C003 y 2.168083 3.757630 -1.548783 -1.863531 5.187354 0.952785 C003 z 1.896008 -1.807670 1.658112 1.301411 1.244157 4.296326 C004 x -0.548055 0.249674 0.356868 -0.799766 0.053799 -0.025516 C004 y 0.245487 0.602946 -0.156114 0.008531 -0.099137 0.015570 C004 z 0.294126 -0.141807 0.575867 0.002821 0.036421 -0.172388 H005 x -0.194656 -0.007770 0.015796 1.947186 -0.496433 -0.986562 H005 y -0.074307 -0.002046 0.080429 -0.569263 2.967649 -0.334294 H005 z -0.048680 0.062531 -0.022031 -0.895868 -0.241750 2.319512 H006 x -0.091263 0.026953 0.007147 3.220524 -0.148400 0.051502 H006 y -0.032020 0.006723 0.126089 -0.078022 2.424903 1.269770 H006 z 0.020521 0.061140 -0.209148 -0.063387 1.171962 1.875301 H007 x -0.152724 -0.062458 -0.041698 -0.163984 0.118322 -0.095012 H007 y -0.035509 -0.103189 0.084136 0.097724 -0.136780 -0.098793 H007 z -0.045900 0.161171 -0.069477 -0.154371 -0.191464 -0.247217 H008 x -0.037659 0.023750 0.087275 0.194067 0.066702 0.179174 H008 y 0.065047 0.036805 -0.030697 0.024222 -0.152230 0.014971 H008 z 0.021384 -0.024284 0.106403 0.197696 0.048274 -0.080869 H009 x -0.217102 0.197921 0.056635 -0.147062 0.066579 0.013378 H009 y 0.190349 -0.024735 -0.044054 0.079140 0.022392 -0.012387 H009 z 0.043403 -0.035472 0.082917 0.018058 -0.011024 0.029366 H010 x -0.050072 -0.014212 0.074518 -0.214724 -0.175821 -0.026181 H010 y -0.035053 0.011950 0.009138 -0.173096 -0.026425 -0.003783 H010 z 0.070599 -0.002585 0.007042 -0.026032 -0.005617 0.073238 C003 x C003 y C003 z C004 x C004 y C004 z C003 x -4.822976 C003 y -0.387300 -18.064334 C003 z -0.753070 0.141952 -12.970136 C004 x 0.405569 0.352272 -2.168760 -7.202036 C004 y 0.448034 6.111548 0.288451 -0.621069 -12.722693 C004 z -1.917761 0.220854 5.467353 0.867406 -0.079876 -11.838594 H005 x 0.163991 -0.081473 -0.014670 -0.257559 -0.063970 -0.031062 H005 y -0.002250 -0.124623 -0.019566 -0.091091 0.069371 -0.005114 H005 z 0.023890 -0.034391 -0.092728 -0.059415 -0.010372 0.076622 H006 x -0.328623 0.038507 -0.149326 0.132187 0.098748 -0.119549 H006 y 0.065259 -0.159194 -0.208478 0.144395 -0.045243 -0.062136 H006 z -0.126357 -0.127234 0.040533 -0.133945 -0.049727 -0.053486 H007 x 3.008797 -0.171595 0.290149 -0.088970 -0.001761 0.044954 H007 y -0.160368 3.318787 0.316058 -0.016266 -0.197328 0.001772 H007 z 0.324479 0.341571 1.343556 0.081169 0.009572 -0.281767 H008 x -0.344351 0.127473 -0.238019 3.293350 -0.071645 0.151058 H008 y 0.162160 0.057513 0.097560 -0.145966 2.945942 0.381248 H008 z -0.454325 0.107957 -0.064725 0.513675 0.347487 1.091997 H009 x -0.051589 0.172493 -0.075864 2.417678 0.671506 0.501033 H009 y 0.198551 -0.111865 0.053694 0.557748 1.901661 -0.502956 H009 z -0.009009 0.014339 0.008857 0.413729 -0.471620 2.477778 H010 x -0.168234 -0.354929 -0.087859 2.647601 -0.713862 0.206974 H010 y -0.443260 0.027185 -0.106157 -0.483496 1.432933 0.151593 H010 z -0.052314 -0.069049 0.312850 0.154789 0.106629 2.656618 H005 x H005 y H005 z H006 x H006 y H006 z H005 x -1.474041 H005 y 0.633243 -2.524570 H005 z 0.940633 0.376091 -2.194700 H006 x -0.233961 -0.022124 0.153855 -2.786271 H006 y -0.105402 -0.364567 -0.101777 0.066556 -1.868079 H006 z 0.255255 -0.001623 -0.035040 -0.042874 -1.181025 -1.469661 H007 x 0.123870 0.137401 -0.091544 0.032782 -0.078400 0.112266 H007 y 0.123627 -0.039079 -0.047995 -0.065362 0.010659 0.124220 H007 z -0.157618 -0.091918 -0.059297 0.126772 0.162451 -0.148072 H008 x -0.025501 -0.009254 -0.014755 0.003767 0.010214 -0.000048 H008 y -0.004687 0.007295 -0.001804 0.009270 0.012831 -0.000272 H008 z -0.020628 -0.004346 -0.001764 -0.006175 -0.001963 0.006593 H009 x -0.057832 -0.005252 -0.007469 0.061398 0.014114 -0.025057 H009 y 0.004268 0.011062 0.001174 0.002175 -0.015175 -0.001454 H009 z -0.001950 -0.000164 0.009867 -0.022003 -0.003661 -0.008484 H010 x 0.008502 0.002897 -0.000647 -0.010541 -0.006694 0.003625 H010 y -0.001403 -0.000493 -0.001708 -0.006323 -0.002859 0.004012 H010 z 0.000804 0.000506 -0.000441 0.000651 0.000729 0.001463 H007 x H007 y H007 z H008 x H008 y H008 z H007 x -2.936879 H007 y 0.103153 -2.844524 H007 z -0.183140 -0.434514 -0.165792 H008 x 0.014259 0.051907 -0.259166 -2.676234 H008 y 0.046767 0.100156 0.106761 -0.254916 -2.720412 H008 z -0.206116 0.094895 -0.337858 0.211695 -0.484963 -0.631664 H009 x 0.103441 -0.110078 0.156047 -0.199246 -0.024195 -0.113854 H009 y -0.109135 -0.053584 -0.075744 -0.012281 -0.194707 0.110890 H009 z 0.093681 -0.047382 -0.048067 -0.049122 0.072819 0.028669 H010 x 0.059408 0.011172 0.111728 -0.222452 0.122299 -0.143352 H010 y 0.017706 -0.055119 0.012114 0.068050 -0.093192 -0.193947 H010 z 0.076461 0.007603 0.013990 -0.068092 -0.155623 -0.116782 H009 x H009 y H009 z H010 x H010 y H010 z H009 x -1.678035 H009 y -0.958411 -1.581423 H009 z -0.507911 0.416600 -2.386056 H010 x -0.231650 0.047597 0.021126 -1.817838 H010 y -0.024678 0.046373 0.065566 1.081553 -1.340353 H010 z 0.003064 0.054236 -0.194848 -0.159931 0.063171 -2.753132 >>> Time used in TWOEXP is 7 minutes 36 seconds <<<<<<<<<< OUTPUT FROM REORT >>>>>>>>>> >>> Time used in REORT is 0.84 seconds ************************** *** Output from DIPCTL *** ************************** <<<<<<<<<< Output from RESPON >>>>>>>>>> >>> Time used in RESPON is 3 minutes 4 seconds <<<<<<<<<< Output from LRSDRV >>>>>>>>>> TRANSFORMATION SECTION: PARAMETER = 4 TIME IN SORTA 35.50 TOTAL TIME IN TRACD,SORTB,TRAAB 62.27 DRCCTL: Number of Dirac integrals written on file "DRCINT" is 2898976 Number of passes over Mulliken file 1 >>> Time used in LRSDRV is 1 minute 43 seconds <<<<<<<<<< Output from RELAX >>>>>>>>>> Relaxation part of Hessian -------------------------- O001 x O001 y O001 z C002 x C002 y C002 z O001 x -245.500563 O001 y -9.060089 -252.220031 O001 z 19.371469 -5.109262 -221.218646 C002 x -1.335082 0.600341 0.064309 -94.575610 C002 y 0.625208 2.542832 0.513811 -7.494908 -103.631207 C002 z 0.074701 0.528479 -1.377665 -6.177039 4.139998 -98.259795 C003 x 0.478842 -1.465840 -1.420588 0.795655 0.975606 -0.833346 C003 y -1.482122 -0.291022 1.093147 0.927373 -0.428107 -0.402292 C003 z -1.452949 1.096800 -0.361980 -0.818060 -0.425743 -0.645992 C004 x 0.395659 -0.247376 -0.021339 0.298670 0.102177 0.011613 C004 y -0.223718 -0.170872 0.020724 0.070719 -0.150268 -0.015227 C004 z -0.000942 0.008142 -0.251242 0.015567 -0.002262 -0.162665 H005 x -0.018261 0.100559 0.059604 0.167222 0.235942 0.588747 H005 y 0.070424 0.057568 0.060320 0.246218 -0.498589 0.209286 H005 z 0.045173 0.079229 -0.052070 0.581343 0.206585 -0.115401 H006 x -0.090547 0.016577 -0.009547 -0.572568 -0.070372 0.067694 H006 y 0.013702 0.120713 -0.056049 -0.068192 -0.165401 -0.603081 H006 z -0.002865 -0.094175 -0.044786 0.077747 -0.592662 0.294501 H007 x -0.040969 -0.034534 -0.087074 -0.005571 0.040468 -0.054478 H007 y -0.028162 -0.068568 0.024497 0.045622 -0.040893 -0.026820 H007 z -0.101264 0.059536 0.092474 -0.077195 -0.057649 0.036180 H008 x 0.052859 -0.048002 0.043147 0.048829 0.009280 0.036281 H008 y -0.048839 -0.022790 -0.020030 0.007731 -0.030989 0.004102 H008 z 0.042221 -0.020536 -0.025241 0.038224 0.004606 -0.015370 H009 x 0.018943 -0.027287 -0.013336 0.041152 -0.004234 -0.005501 H009 y -0.028811 -0.004538 0.006269 -0.004557 -0.020383 0.000745 H009 z -0.014360 0.006414 -0.019410 -0.007160 0.000490 -0.019455 H010 x 0.077142 0.004605 -0.005639 0.020690 0.018778 -0.006325 H010 y -0.000900 -0.034719 0.000328 0.021175 -0.006723 -0.000098 H010 z -0.005670 0.001359 -0.035038 -0.000676 0.000156 -0.019224 C003 x C003 y C003 z C004 x C004 y C004 z C003 x -101.777184 C003 y 3.334449 -86.684885 C003 z 6.113954 -0.688888 -100.927699 C004 x 1.120760 -0.203637 0.968654 -94.134415 C004 y -0.230408 -0.951037 -0.091666 -0.668625 -100.653681 C004 z 0.991389 -0.096155 -0.555964 3.497382 -0.254044 -100.002799 H005 x 0.073131 0.065356 -0.014716 0.024819 0.004790 0.009946 H005 y 0.070459 -0.034621 0.003982 0.009982 -0.011328 0.002307 H005 z 0.019952 0.004524 -0.044780 0.009957 0.005862 -0.013877 H006 x -0.006257 0.036000 -0.032494 0.038765 0.032483 -0.021863 H006 y 0.052901 -0.005094 -0.073498 0.029539 -0.015285 -0.009393 H006 z -0.063540 -0.059373 0.003090 -0.022574 -0.011042 -0.021456 H007 x -0.582986 0.006170 -0.008290 0.014196 -0.012197 0.056362 H007 y 0.000040 -0.517406 -0.238198 -0.019879 -0.054986 -0.020001 H007 z -0.017505 -0.248652 0.665166 0.088696 -0.018552 0.036974 H008 x 0.009925 -0.013491 0.058583 -0.555782 0.020480 -0.097610 H008 y -0.019801 -0.060015 -0.024335 0.025072 -0.513561 -0.268831 H008 z 0.097058 -0.025465 0.040118 -0.117822 -0.269384 0.645008 H009 x 0.088961 -0.052580 0.034446 -0.214516 -0.494678 -0.305172 H009 y -0.078417 -0.029537 -0.007104 -0.486796 0.105089 0.416198 H009 z 0.010215 0.007106 -0.056042 -0.292700 0.411430 -0.317615 H010 x 0.078599 0.032921 0.052755 -0.225790 0.571813 -0.059187 H010 y 0.068091 -0.032932 0.017512 0.559047 0.360752 -0.095337 H010 z 0.039434 0.001673 -0.049517 -0.050825 -0.090757 -0.563307 H005 x H005 y H005 z H006 x H006 y H006 z H005 x -0.778903 H005 y -0.026115 -0.714219 H005 z -0.061657 -0.023756 -0.747015 H006 x -0.004262 0.007232 0.009195 -0.699713 H006 y -0.006525 -0.012664 -0.017268 0.006791 -0.750345 H006 z 0.030588 -0.001781 0.015500 -0.007075 0.062628 -0.791109 H007 x 0.010296 0.009243 -0.009301 -0.005180 0.003372 -0.002893 H007 y 0.011259 -0.002874 -0.006443 -0.001593 -0.000315 -0.003451 H007 z -0.008096 -0.004872 -0.004784 -0.004370 -0.005600 0.005595 H008 x 0.003606 0.000767 0.003564 0.013723 0.008307 0.002883 H008 y 0.000964 -0.002652 0.000538 0.008473 -0.005654 0.000645 H008 z 0.003422 0.000134 -0.000450 0.001771 0.000751 -0.007781 H009 x 0.004640 -0.000200 0.000291 0.005760 0.000666 -0.004238 H009 y 0.000245 -0.002316 -0.000132 0.001124 -0.003757 -0.000423 H009 z 0.000494 -0.000109 -0.002391 -0.004259 -0.000788 -0.002135 H010 x 0.001053 0.002455 0.001903 0.002992 0.003559 -0.001739 H010 y 0.002178 -0.000799 0.000234 0.003763 -0.000285 -0.001221 H010 z 0.000278 0.000145 -0.001074 -0.001946 -0.001299 -0.001890 H007 x H007 y H007 z H008 x H008 y H008 z H007 x -0.707280 H007 y 0.002859 -0.716765 H007 z 0.002192 0.024155 -0.842571 H008 x -0.008806 -0.000363 0.002825 -0.695020 H008 y -0.000657 -0.003313 -0.002533 -0.004274 -0.701103 H008 z 0.002408 -0.002465 0.007735 0.009680 0.030637 -0.827122 H009 x 0.007649 -0.009581 0.008423 -0.015962 -0.008211 -0.024976 H009 y -0.008486 -0.003204 -0.005121 -0.015649 -0.010259 0.024669 H009 z 0.010843 -0.005901 -0.002568 -0.007237 -0.005211 0.021140 H010 x 0.006974 0.005209 0.011964 -0.016251 0.017478 -0.018933 H010 y 0.003389 -0.007063 0.002946 0.017023 0.003189 -0.033664 H010 z 0.012857 0.003450 0.001891 -0.000818 -0.002947 0.007117 H009 x H009 y H009 z H010 x H010 y H010 z H009 x -0.730618 H009 y 0.057187 -0.765715 H009 z 0.031276 -0.047271 -0.721690 H010 x -0.013725 0.016734 -0.003154 -0.729523 H010 y -0.013900 0.028238 0.020127 -0.064274 -0.794748 H010 z -0.009725 0.003188 -0.020601 0.004086 0.012377 -0.694633 Relaxation part of dipole gradient ---------------------------------- Ex Ey Ez O001 x -6.73054272 0.15303048 0.08410992 O001 y 0.19975394 -7.01701792 -0.20152332 O001 z 0.11101389 -0.20123637 -6.57505025 C002 x -4.25868105 -0.11310049 0.01020203 C002 y -0.03318182 -4.11408875 0.03423384 C002 z 0.01653690 0.08751258 -4.19300416 C003 x -4.03972175 -0.03297934 0.02469072 C003 y -0.12139868 -4.06415956 0.06218730 C003 z 0.02557067 0.00772149 -4.15036350 C004 x -4.45741013 0.03180766 -0.02221938 C004 y -0.03271204 -4.35467936 0.02494711 C004 z -0.03318846 0.03485487 -4.45217077 H005 x -1.07765281 -0.09022573 -0.08102920 H005 y -0.03685954 -0.97153198 0.01023901 H005 z -0.08912547 -0.02451879 -1.00086302 H006 x -0.95681533 -0.01293341 -0.04538871 H006 y -0.03483817 -1.01830062 0.05727000 H006 z -0.00679652 0.11531081 -1.06376732 H007 x -1.03678680 0.00937473 -0.01316713 H007 y -0.00286359 -0.93932143 0.06618040 H007 z 0.01875685 0.02707652 -1.14808619 H008 x -0.97336598 -0.01227274 0.04842022 H008 y 0.00039337 -0.94282040 0.04784976 H008 z -0.01896439 0.04964198 -1.12649093 H009 x -1.03288499 0.06313119 0.03384673 H009 y 0.10778807 -1.05137261 -0.08057589 H009 z 0.04293113 -0.08829302 -0.98208013 H010 x -1.04924392 -0.07152188 0.00333255 H010 y -0.12023931 -1.09992462 0.01727169 H010 z -0.01908692 0.02944506 -0.92912968 >>> Time used in RELAX is 0.07 seconds Nuclear contribution to AAT --------------------------- Bx By Bz O001 x 0.00000000 -0.91721626 2.98386230 O001 y 0.91721626 0.00000000 3.12603814 O001 z -2.98386230 -3.12603814 0.00000000 C002 x 0.00000000 -0.17105320 -1.74397268 C002 y 0.17105320 0.00000000 2.96233265 C002 z 1.74397268 -2.96233265 0.00000000 C003 x 0.00000000 1.38665278 0.10630572 C003 y -1.38665278 0.00000000 -0.43120053 C003 z -0.10630572 0.43120053 0.00000000 C004 x 0.00000000 -0.42157136 -0.28478221 C004 y 0.42157136 0.00000000 -4.28447593 C004 z 0.28478221 4.28447593 0.00000000 H005 x 0.00000000 0.28151015 -0.41577147 H005 y -0.28151015 0.00000000 0.88585255 H005 z 0.41577147 -0.88585255 0.00000000 H006 x 0.00000000 -0.45494116 -0.57724522 H006 y 0.45494116 0.00000000 0.45275518 H006 z 0.57724522 -0.45275518 0.00000000 H007 x 0.00000000 0.73707446 0.12053053 H007 y -0.73707446 0.00000000 -0.07355427 H007 z -0.12053053 0.07355427 0.00000000 H008 x 0.00000000 -0.57324038 -0.15898778 H008 y 0.57324038 0.00000000 -0.66895834 H008 z 0.15898778 0.66895834 0.00000000 H009 x 0.00000000 0.15909889 -0.42351304 H009 y -0.15909889 0.00000000 -0.98691896 H009 z 0.42351304 0.98691896 0.00000000 H010 x 0.00000000 -0.02631395 0.39357383 H010 y 0.02631395 0.00000000 -0.98187048 H010 z -0.39357383 0.98187048 0.00000000 Total AATORB in AATOP1 ---------------------- Bx By Bz O001 x 0.12271029 0.79853055 -2.54085911 O001 y -0.81791502 0.04839977 -2.75405384 O001 z 2.81678799 2.80702207 -0.18125563 C002 x -0.03923328 0.09106793 1.22418182 C002 y 0.06403480 -0.05984121 -1.84769664 C002 z -1.35022537 2.05017154 0.13722796 C003 x 0.02289160 -1.06784551 0.08508954 C003 y 0.92312361 0.01267387 0.05207245 C003 z -0.10215125 -0.29419582 -0.07269299 C004 x -0.00385216 0.31502729 0.22314622 C004 y -0.38886169 -0.02120190 3.34334761 C004 z -0.26339924 -3.36489266 0.02090704 H005 x -0.08077061 -0.17054236 0.41364396 H005 y 0.27096643 0.02225066 -0.84273772 H005 z -0.43206992 0.83751031 0.05064487 H006 x -0.01172712 0.36504099 0.48473978 H006 y -0.39646639 -0.06965880 -0.46606478 H006 z -0.62507841 0.51276058 0.10051605 H007 x -0.04055672 -0.65867998 -0.09501462 H007 y 0.70949764 0.03977567 0.05062017 H007 z 0.07905081 -0.09752147 0.00354651 H008 x -0.00226265 0.42446131 0.13492083 H008 y -0.43821939 0.05271086 0.65244815 H008 z -0.12504330 -0.83309178 -0.05583531 H009 x 0.01472604 -0.05194633 0.22592395 H009 y 0.07129546 -0.07764339 0.98827954 H009 z -0.32776682 -0.93579303 0.06334985 H010 x -0.01696927 0.03444702 -0.17063567 H010 y -0.06873454 0.04380457 1.03271018 H010 z 0.27983188 -0.91376941 -0.02329523 Total AATCI in AATOP1 --------------------- Bx By Bz O001 x 0.00000000 0.00000000 0.00000000 O001 y 0.00000000 0.00000000 0.00000000 O001 z 0.00000000 0.00000000 0.00000000 C002 x 0.00000000 0.00000000 0.00000000 C002 y 0.00000000 0.00000000 0.00000000 C002 z 0.00000000 0.00000000 0.00000000 C003 x 0.00000000 0.00000000 0.00000000 C003 y 0.00000000 0.00000000 0.00000000 C003 z 0.00000000 0.00000000 0.00000000 C004 x 0.00000000 0.00000000 0.00000000 C004 y 0.00000000 0.00000000 0.00000000 C004 z 0.00000000 0.00000000 0.00000000 H005 x 0.00000000 0.00000000 0.00000000 H005 y 0.00000000 0.00000000 0.00000000 H005 z 0.00000000 0.00000000 0.00000000 H006 x 0.00000000 0.00000000 0.00000000 H006 y 0.00000000 0.00000000 0.00000000 H006 z 0.00000000 0.00000000 0.00000000 H007 x 0.00000000 0.00000000 0.00000000 H007 y 0.00000000 0.00000000 0.00000000 H007 z 0.00000000 0.00000000 0.00000000 H008 x 0.00000000 0.00000000 0.00000000 H008 y 0.00000000 0.00000000 0.00000000 H008 z 0.00000000 0.00000000 0.00000000 H009 x 0.00000000 0.00000000 0.00000000 H009 y 0.00000000 0.00000000 0.00000000 H009 z 0.00000000 0.00000000 0.00000000 H010 x 0.00000000 0.00000000 0.00000000 H010 y 0.00000000 0.00000000 0.00000000 H010 z 0.00000000 0.00000000 0.00000000 Total AAT2ND in AATSE1 ---------------------- Bx By Bz O001 x 0.01418246 0.22766277 -0.68889292 O001 y -0.21711194 -0.00327980 -0.72497663 O001 z 0.71769496 0.75405379 -0.01146959 C002 x 0.01569009 0.01926134 0.47150214 C002 y -0.05389650 0.01753489 -0.74261025 C002 z -0.43462312 0.73570366 -0.03277689 C003 x 0.00512192 -0.34199962 -0.02559248 C003 y 0.36930813 -0.00503370 0.11340025 C003 z 0.02700788 -0.11267227 0.00018464 C004 x -0.00124491 0.09128635 0.06857022 C004 y -0.10443571 0.00087021 1.05048539 C004 z -0.06984779 -1.05070685 0.00015327 H005 x -0.00009602 -0.00139811 0.00213628 H005 y 0.00165444 -0.00000447 -0.00389955 H005 z -0.00216195 0.00449167 0.00001863 H006 x 0.00000465 0.00234643 0.00305796 H006 y -0.00229884 -0.00016202 -0.00190568 H006 z -0.00305118 0.00212412 0.00019702 H007 x 0.00005316 -0.00385972 -0.00059762 H007 y 0.00393513 -0.00001575 0.00041163 H007 z 0.00058052 -0.00046692 0.00004058 H008 x -0.00002853 0.00300757 0.00074719 H008 y -0.00284219 0.00009264 0.00294631 H008 z -0.00075735 -0.00293805 0.00000472 H009 x 0.00007299 -0.00084208 0.00215702 H009 y 0.00097221 0.00014041 0.00447428 H009 z -0.00217641 -0.00455966 -0.00011288 H010 x -0.00001540 0.00017278 -0.00221680 H010 y -0.00005935 -0.00015709 0.00431381 H010 z 0.00205942 -0.00460344 0.00008832 Total AAT in AATDR1 ------------------- Bx By Bz O001 x 0.13689275 0.10897707 -0.24588973 O001 y -0.11781070 0.04511997 -0.35299233 O001 z 0.55062065 0.43503773 -0.19272522 C002 x -0.02354319 -0.06072392 -0.04828872 C002 y 0.18119149 -0.04230632 0.37202575 C002 z -0.04087582 -0.17645745 0.10445107 C003 x 0.02801351 -0.02319235 0.16580279 C003 y -0.09422104 0.00764017 -0.26572783 C003 z -0.18144910 0.02433244 -0.07250834 C004 x -0.00509707 -0.01525771 0.00693423 C004 y -0.07172604 -0.02033169 0.10935706 C004 z -0.04846482 -0.13112358 0.02106031 H005 x -0.08086663 0.10956968 0.00000877 H005 y -0.00888928 0.02224619 0.03921529 H005 z -0.01846041 -0.04385058 0.05066350 H006 x -0.01172247 -0.08755374 -0.08944748 H006 y 0.05617592 -0.06982082 -0.01521527 H006 z -0.05088437 0.06212952 0.10071307 H007 x -0.04050355 0.07453476 0.02491830 H007 y -0.02364169 0.03975991 -0.02252248 H007 z -0.04089921 -0.02443412 0.00358709 H008 x -0.00229119 -0.14577150 -0.02331977 H008 y 0.13217879 0.05280350 -0.01356388 H008 z 0.03318714 -0.16707149 -0.05583059 H009 x 0.01479903 0.10631048 -0.19543207 H009 y -0.08683122 -0.07750299 0.00583486 H009 z 0.09356981 0.04656627 0.06323697 H010 x -0.01698467 0.00830585 0.22072136 H010 y -0.04247993 0.04364748 0.05515350 H010 z -0.11168254 0.06349763 -0.02320691 >>> Time used in AATDRV is 5.58 seconds ************************** *** Output from TROINV *** ************************** +---------------------------------------------------------+ ! Gradient elements calculated directly and from symmetry ! +---------------------------------------------------------+ Coordinate Direct calc. Tra.-rot. sym. Difference ------------------------------------------------------------ O001 x 0.0074167746 0.0074167251 0.0000000495 O001 y -0.0211102831 -0.0211104275 0.0000001445 O001 z -0.0094664838 -0.0094664838 0.0000000000 C002 x 0.0069983458 0.0069984105 -0.0000000647 C002 y 0.0097006407 0.0097007852 -0.0000001445 C003 x -0.0137837321 -0.0137837473 0.0000000152 Largest deviation from tra-rot symmetry is in gradient element 2: 1.44E-07 >>> WARNING from TRAROT: +------------------------------------------------------------------------+ ! Diff. between Hessian calculated directly and using tra.-rot. symmetry ! +------------------------------------------------------------------------+ O001 x O001 y O001 z C002 x C002 y C002 z O001 x 0.000070 O001 y -0.000061 0.000223 O001 z -0.000023 0.000011 0.000003 C002 x 0.000034 0.000069 -0.000004 0.000096 C002 y 0.000042 -0.000174 -0.000002 -0.000066 0.000132 C002 z -0.000003 0.000003 0.000002 -0.000004 -0.000005 0.000000 C003 x -0.000096 -0.000023 0.000019 -0.000100 0.000042 0.000008 C003 y -0.000003 0.000008 0.000000 0.000007 -0.000007 0.000000 C003 z 0.000003 0.000005 0.000000 0.000000 -0.000007 0.000000 C004 x -0.000003 0.000001 0.000002 -0.000011 -0.000004 0.000000 C004 y 0.000009 -0.000020 -0.000003 -0.000017 0.000015 0.000000 C004 z 0.000014 -0.000009 -0.000003 0.000008 0.000005 0.000000 H005 x -0.000002 -0.000003 0.000001 -0.000004 0.000004 0.000000 H005 y 0.000002 0.000005 0.000001 0.000000 -0.000004 0.000000 H005 z -0.000003 -0.000007 0.000001 -0.000004 0.000008 0.000000 H006 x -0.000001 0.000000 0.000001 -0.000007 -0.000001 0.000000 H006 y 0.000000 -0.000007 -0.000003 0.000008 0.000008 0.000000 H006 z 0.000002 -0.000009 -0.000001 -0.000005 0.000006 0.000000 H007 x 0.000001 0.000010 0.000003 0.000000 -0.000008 0.000000 H007 y 0.000003 -0.000007 -0.000003 0.000001 0.000004 0.000000 H007 z 0.000000 0.000007 0.000001 -0.000001 -0.000004 0.000000 H008 x -0.000001 0.000004 0.000003 -0.000006 -0.000002 0.000000 H008 y 0.000000 -0.000005 0.000000 -0.000002 0.000005 0.000000 H008 z 0.000005 0.000006 0.000002 0.000000 -0.000010 0.000000 H009 x -0.000002 0.000004 0.000002 -0.000002 -0.000003 0.000000 H009 y 0.000007 -0.000009 -0.000001 0.000003 0.000007 0.000000 H009 z 0.000004 -0.000010 -0.000002 0.000005 0.000009 0.000000 H010 x 0.000000 0.000001 -0.000002 0.000000 -0.000002 0.000000 H010 y 0.000000 -0.000013 -0.000002 0.000001 0.000014 0.000000 H010 z -0.000001 0.000002 0.000000 0.000004 -0.000001 0.000000 C003 x C003 y C003 z C004 x C004 y C004 z C003 x 0.000159 C003 y -0.000002 0.000000 C003 z -0.000001 0.000000 0.000000 C004 x 0.000014 0.000000 0.000000 0.000000 C004 y 0.000005 0.000000 0.000000 0.000000 0.000000 C004 z -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 H005 x 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 H005 y -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 H005 z 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 H006 x 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 H006 y -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 H006 z 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 H007 x -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 H007 y -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 H007 z -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 H008 x 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 H008 y 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 H008 z -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 H009 x 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 H009 y -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 H009 z -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 H010 x 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 H010 y -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 H010 z -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 H005 x H005 y H005 z H006 x H006 y H006 z H007 x H007 y H007 z H008 x H008 y H008 z H009 x H009 y H009 z H010 x H010 y H010 z Largest difference in Hessian for element ( 2, 2): 2.23E-04 >>> WARNING from TRAROT: +---------------------------------------------------------------------+ ! Diff. between APTs calculated directly and using tra.-rot. symmetry ! +---------------------------------------------------------------------+ Ex Ey Ez O001 x -0.00001635 0.00002893 0.00002281 O001 y 0.00005958 -0.00010756 -0.00009047 O001 z 0.00000303 -0.00003875 -0.00002706 C002 x -0.00003177 0.00005830 0.00002690 C002 y -0.00006477 0.00009321 0.00008279 C002 z 0.00000000 0.00000000 0.00000000 C003 x 0.00002646 -0.00008594 -0.00005820 C003 y 0.00000000 0.00000000 0.00000000 C003 z 0.00000000 0.00000000 0.00000000 C004 x 0.00000000 0.00000000 0.00000000 C004 y 0.00000000 0.00000000 0.00000000 C004 z 0.00000000 0.00000000 0.00000000 H005 x 0.00000000 0.00000000 0.00000000 H005 y 0.00000000 0.00000000 0.00000000 H005 z 0.00000000 0.00000000 0.00000000 H006 x 0.00000000 0.00000000 0.00000000 H006 y 0.00000000 0.00000000 0.00000000 H006 z 0.00000000 0.00000000 0.00000000 H007 x 0.00000000 0.00000000 0.00000000 H007 y 0.00000000 0.00000000 0.00000000 H007 z 0.00000000 0.00000000 0.00000000 H008 x 0.00000000 0.00000000 0.00000000 H008 y 0.00000000 0.00000000 0.00000000 H008 z 0.00000000 0.00000000 0.00000000 H009 x 0.00000000 0.00000000 0.00000000 H009 y 0.00000000 0.00000000 0.00000000 H009 z 0.00000000 0.00000000 0.00000000 H010 x 0.00000000 0.00000000 0.00000000 H010 y 0.00000000 0.00000000 0.00000000 H010 z 0.00000000 0.00000000 0.00000000 Largest difference in dipole gradient for element ( 2, 2): 1.08E-04 *************************************************************************** ************************ FINAL RESULTS FROM ABACUS ************************ *************************************************************************** Date and time (Linux) : Wed Feb 14 18:02:54 2007 Host name : node26.cluster.unifr.ch WARNING: warnings have been issued, please check the output above ! Molecular geometry (au) ----------------------- O001 1.5630190700 -1.4919311500 -0.4586081280 C002 1.9748884300 1.1626484500 -0.1140354640 C003 -0.2874670230 -0.0708704833 0.9244351870 C004 -2.8563172900 0.1898548070 -0.2810475700 H005 3.5434102100 1.6630858600 1.1260406200 H006 1.8110207300 2.3089808700 -1.8197646300 H007 -0.2942170890 -0.4821221340 2.9482978600 H008 -2.6758333600 0.6359511330 -2.2929615100 H009 -3.9476758400 1.6940521500 0.6363955700 H010 -3.9274819400 -1.5742953400 -0.1052557970 Molecular wave function and energy ---------------------------------- Spin multiplicity 1 State number 1 Total charge 0 Total energy -191.9346674089 au (Hartrees) -5222.80782987 eV -503924.3969 kJ/mol Relativistic corrections ------------------------ Darwin correction: 0.3811240745 au Mass-velocity correction: -0.4767268936 au Total relativistic correction: -0.0956028191 au (0.0498%) Non-relativistic + relativistic energy: -192.0302702280 au Molecular gradient (au) ----------------------- O001 0.0074167746 -0.0211102831 -0.0094664838 C002 0.0069983458 0.0097006407 -0.0018733782 C003 -0.0137837321 0.0017689344 0.0058321883 C004 0.0017573109 0.0008762629 0.0024674895 H005 0.0043316603 0.0034698027 0.0037043615 H006 -0.0005287517 0.0048784669 -0.0040635582 H007 -0.0008014507 0.0000067263 0.0065530836 H008 0.0001328886 0.0008631623 -0.0039137228 H009 -0.0030074760 0.0024502384 0.0009073982 H010 -0.0025155696 -0.0029039515 -0.0001473780 Molecular Hessian (au) ---------------------- O001 x O001 y O001 z C002 x C002 y C002 z O001 x 0.192899 O001 y -0.050583 0.366488 O001 z -0.054306 0.086155 0.168176 C002 x -0.042499 -0.043666 -0.027630 0.588057 C002 y 0.002353 -0.234170 -0.035492 0.171846 0.494061 C002 z -0.017545 -0.011258 -0.065256 0.107811 -0.146219 0.606582 C003 x -0.129339 0.092852 0.056960 -0.233817 -0.136557 0.067212 C003 y 0.047465 -0.095969 -0.037258 -0.085261 -0.060566 0.056953 C003 z 0.041691 -0.060839 -0.118130 0.076117 0.083986 -0.100593 C004 x -0.020052 0.003331 -0.001843 -0.017025 0.004580 -0.006484 C004 y 0.037668 -0.001833 0.010803 -0.024703 0.000353 -0.020712 C004 z 0.024761 -0.003579 0.008178 0.005843 -0.003061 0.002747 H005 x 0.008426 -0.003518 0.008352 -0.227958 -0.049570 -0.136309 H005 y -0.033609 -0.016375 -0.019469 -0.040290 -0.065366 -0.028845 H005 z -0.005865 -0.005229 -0.001432 -0.136455 -0.029069 -0.171470 H006 x -0.000226 0.001468 -0.003466 -0.064728 0.009067 -0.029128 H006 y -0.005273 -0.027798 0.028698 0.012658 -0.129193 0.124293 H006 z 0.003025 -0.007475 0.017680 -0.025938 0.132394 -0.267997 H007 x -0.006730 -0.003124 0.022247 -0.000963 -0.001390 0.020677 H007 y 0.005511 0.007387 -0.034737 0.006317 -0.007438 0.026427 H007 z 0.010609 -0.000672 -0.013277 -0.000617 -0.002775 -0.002029 H008 x 0.002941 0.000032 0.001888 0.001595 -0.000396 -0.001570 H008 y -0.000541 -0.000752 0.000041 -0.000269 0.001085 -0.000716 H008 z 0.000378 0.000427 0.002957 0.001066 -0.000164 0.000008 H009 x -0.008911 0.000794 -0.003597 0.001256 0.000710 0.001590 H009 y -0.000471 0.001515 0.000711 0.001018 0.000296 0.000271 H009 z -0.004167 0.001098 0.000477 0.000934 -0.000112 0.000213 H010 x 0.003491 0.002417 0.001398 -0.003920 -0.000641 -0.006253 H010 y -0.002520 0.001507 0.000545 0.002354 0.000937 -0.000195 H010 z 0.001418 0.001371 0.000629 -0.001132 0.000511 -0.002201 C003 x C003 y C003 z C004 x C004 y C004 z C003 x 0.683187 C003 y 0.043017 0.322871 C003 z -0.032746 -0.098073 0.687276 C004 x -0.222670 0.009599 -0.066639 0.570189 C004 y -0.000603 -0.087235 0.010669 0.005908 0.605485 C004 z -0.078139 0.010311 -0.135983 -0.024596 -0.000483 0.620349 H005 x -0.014074 -0.001074 -0.021380 -0.000777 -0.004751 0.001319 H005 y 0.002548 -0.006852 0.002375 0.000674 0.001480 0.000195 H005 z 0.014900 0.001923 0.014127 0.000698 0.003583 -0.000867 H006 x 0.006545 -0.015075 0.025803 0.001644 0.001648 0.001012 H006 y 0.000169 -0.003433 -0.006509 -0.000426 0.000145 0.001153 H006 z -0.006225 0.005177 -0.013176 -0.001213 -0.000955 0.000520 H007 x -0.062728 0.001950 -0.012244 0.004426 0.006550 -0.030989 H007 y -0.004138 -0.069285 0.067849 -0.001912 0.002574 0.002779 H007 z -0.010524 0.062176 -0.326479 0.002961 0.004089 -0.009131 H008 x 0.003085 0.007435 -0.036491 -0.059795 -0.006676 0.029766 H008 y -0.000274 -0.001764 0.002709 -0.005876 -0.068121 0.058396 H008 z 0.004435 0.002440 -0.017538 0.022955 0.058631 -0.315560 H009 x -0.010927 0.023778 0.019744 -0.130269 0.101836 0.059671 H009 y -0.001463 -0.002232 -0.001785 0.103882 -0.198004 -0.086956 H009 z -0.006553 0.012639 0.007994 0.062174 -0.088062 -0.110925 H010 x -0.019263 -0.031833 0.006147 -0.125671 -0.116879 0.011354 H010 y 0.004448 0.004466 -0.000383 -0.119761 -0.254848 0.021240 H010 z -0.009319 -0.016289 0.002502 0.011988 0.022434 -0.059329 H005 x H005 y H005 z H006 x H006 y H006 z H005 x 0.233437 H005 y 0.058111 0.078183 H005 z 0.146727 0.036473 0.170301 H006 x 0.001242 0.013349 -0.020691 0.058075 H006 y -0.000745 0.008319 -0.005832 -0.006598 0.150787 H006 z 0.000996 0.009902 -0.011733 0.027752 -0.140871 0.272650 H007 x 0.001106 -0.001022 -0.000563 -0.002173 0.000916 0.001213 H007 y 0.001098 0.000428 -0.001633 -0.004020 0.001242 0.002187 H007 z 0.000644 0.000000 0.000251 -0.000135 -0.000212 0.000830 H008 x 0.000168 -0.000181 0.000154 -0.000481 -0.000352 0.000454 H008 y -0.000012 -0.000033 0.000011 -0.000120 -0.000068 -0.000246 H008 z 0.000110 -0.000352 0.000293 -0.000780 -0.000230 0.000842 H009 x 0.000003 -0.000151 -0.000129 -0.000371 -0.000304 0.000112 H009 y 0.000208 0.000055 -0.000117 0.000071 0.000045 0.000016 H009 z 0.000043 -0.000106 -0.000075 -0.000032 -0.000301 0.000052 H010 x -0.001574 0.000572 0.001224 0.000471 -0.000042 -0.000175 H010 y 0.000255 0.000162 -0.000109 0.000207 -0.000047 -0.000131 H010 z -0.000501 -0.000171 0.000606 -0.000334 -0.000193 0.000332 H007 x H007 y H007 z H008 x H008 y H008 z H007 x 0.071444 H007 y -0.003934 0.063941 H007 z 0.000758 -0.062621 0.349013 H008 x -0.006241 0.000769 -0.002510 0.062179 H008 y 0.000532 0.000936 0.000158 0.007469 0.066836 H008 z -0.003064 0.000158 0.000418 -0.026528 -0.064599 0.342135 H009 x 0.000935 -0.000506 -0.001030 -0.001704 0.001219 0.001018 H009 y 0.000305 0.000048 0.000523 -0.005690 0.007265 0.003228 H009 z 0.001195 -0.000244 0.000066 0.017316 -0.026061 -0.012543 H010 x 0.000923 0.000815 -0.000160 -0.001749 -0.002128 0.000409 H010 y -0.000782 0.000164 -0.000663 -0.002408 -0.005382 0.000457 H010 z 0.000773 -0.000167 0.000340 0.017523 0.030308 -0.001009 H009 x H009 y H009 z H010 x H010 y H010 z H009 x 0.138745 H009 y -0.114433 0.212083 H009 z -0.068108 0.098060 0.113413 H010 x 0.011242 0.016575 -0.002801 0.136053 H010 y -0.012942 -0.021073 0.003089 0.131144 0.274115 H010 z -0.009269 -0.013952 0.001327 -0.011145 -0.023852 0.056803 Dipole moment ------------- 0.894437 au 2.273432 Debye Dipole moment components ------------------------ au Debye x -0.36847158 -0.93656123 y 0.75364136 1.91556506 z 0.31027524 0.78864090 1 a.u. = 2.54175 Debye Dipole moment gradient (au) --------------------------- Ex Ey Ez O001 x -0.59967668 0.17880401 0.05221471 O001 y 0.22572211 -0.89503665 -0.20079957 O001 z 0.07819857 -0.20059172 -0.49436729 C002 x 0.22352499 -0.04935718 0.05875098 C002 y 0.02680453 0.42126803 -0.00295036 C002 z 0.06568108 0.04856924 0.31606507 C003 x 0.49759878 -0.05214345 -0.01301214 C003 y -0.13808824 0.34577314 0.05905643 C003 z -0.01475524 0.00654362 0.38145852 C004 x 0.03213817 0.03682035 -0.04332240 C004 y -0.02779582 0.17774331 0.02616993 C004 z -0.05662721 0.03621495 0.07583220 H005 x -0.08229797 -0.09016661 -0.08125396 H005 y -0.03671708 0.02461746 0.01009759 H005 z -0.08956704 -0.02469054 -0.00574433 H006 x 0.03877099 -0.01260780 -0.04565684 H006 y -0.03458506 -0.02256407 0.05759974 H006 z -0.00677828 0.11556809 -0.06860164 H007 x -0.04099605 0.00937367 -0.01336930 H007 y -0.00302802 0.05600145 0.06643051 H007 z 0.01871609 0.02729625 -0.15333621 H008 x 0.02193865 -0.01230897 0.04856402 H008 y 0.00022193 0.05246745 0.04766205 H008 z -0.01919925 0.04976332 -0.13111675 H009 x -0.03730817 0.06307949 0.03372035 H009 y 0.10790841 -0.05596771 -0.08056375 H009 z 0.04322185 -0.08812884 0.01345034 H010 x -0.05371437 -0.07149221 0.00335608 H010 y -0.12044796 -0.10431676 0.01728975 H010 z -0.01888755 0.02941689 0.06633302 +-------------------------+ ! APT Population Analysis ! +-------------------------+ [ Reference : J. Cioslowski, J.Am.Chem.Soc. 111 (1989) 8333 ] O001 -0.663027 C002 0.320286 C003 0.408277 C004 0.095238 H005 -0.021142 H006 -0.017465 H007 -0.046110 H008 -0.018904 H009 -0.026609 H010 -0.030566 Atomic axial tensors (AATs) --------------------------- Bx By Bz O001 x 0.13689275 0.10897707 -0.24588973 O001 y -0.11781070 0.04511997 -0.35299233 O001 z 0.55062065 0.43503773 -0.19272522 C002 x -0.02354319 -0.06072392 -0.04828872 C002 y 0.18119149 -0.04230632 0.37202575 C002 z -0.04087582 -0.17645745 0.10445107 C003 x 0.02801351 -0.02319235 0.16580279 C003 y -0.09422104 0.00764017 -0.26572783 C003 z -0.18144910 0.02433244 -0.07250834 C004 x -0.00509707 -0.01525771 0.00693423 C004 y -0.07172604 -0.02033169 0.10935706 C004 z -0.04846482 -0.13112358 0.02106031 H005 x -0.08086663 0.10956968 0.00000877 H005 y -0.00888928 0.02224619 0.03921529 H005 z -0.01846041 -0.04385058 0.05066350 H006 x -0.01172247 -0.08755374 -0.08944748 H006 y 0.05617592 -0.06982082 -0.01521527 H006 z -0.05088437 0.06212952 0.10071307 H007 x -0.04050355 0.07453476 0.02491830 H007 y -0.02364169 0.03975991 -0.02252248 H007 z -0.04089921 -0.02443412 0.00358709 H008 x -0.00229119 -0.14577150 -0.02331977 H008 y 0.13217879 0.05280350 -0.01356388 H008 z 0.03318714 -0.16707149 -0.05583059 H009 x 0.01479903 0.10631048 -0.19543207 H009 y -0.08683122 -0.07750299 0.00583486 H009 z 0.09356981 0.04656627 0.06323697 H010 x -0.01698467 0.00830585 0.22072136 H010 y -0.04247993 0.04364748 0.05515350 H010 z -0.11168254 0.06349763 -0.02320691 Interatomic separations (in Angstroms): --------------------------------------- O001 C002 C003 C004 H005 H006 ------ ------ ------ ------ ------ ------ O001 : 0.000000 C002 : 1.433197 0.000000 C003 : 1.435282 1.470146 0.000000 C004 : 2.503991 2.609373 1.507938 0.000000 H005 : 2.142167 1.090733 2.227759 3.554039 0.000000 H006 : 2.140467 1.090984 2.219895 2.832082 1.840451 0.000000 H007 : 2.121733 2.196691 1.092875 2.210199 2.518457 3.128718 H008 : 2.691042 2.732028 2.153142 1.094690 3.794742 2.546371 H009 : 3.417898 3.171635 2.155710 1.096735 3.972605 3.328918 H010 : 2.911785 3.442863 2.154100 1.096115 4.357637 3.777220 H007 H008 H009 H010 ------ ------ ------ ------ H007 : 0.000000 H008 : 3.103388 0.000000 H009 : 2.561370 1.780294 0.000000 H010 : 2.577134 1.773957 1.773537 0.000000 Max interatomic separation is 4.3576 Angstroms between atoms "H010 " and "H005 ". Bond distances (angstroms): --------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: C002 O001 1.433197 bond distance: C003 O001 1.435282 bond distance: C003 C002 1.470146 bond distance: C004 C003 1.507938 bond distance: H005 C002 1.090733 bond distance: H006 C002 1.090984 bond distance: H007 C003 1.092875 bond distance: H008 C004 1.094690 bond distance: H009 C004 1.096735 bond distance: H010 C004 1.096115 Bond angles (degrees): ---------------------- atom 1 atom 2 atom 3 angle ------ ------ ------ ----- bond angle: C002 O001 C003 61.663 bond angle: O001 C002 C003 59.238 bond angle: O001 C002 H005 115.483 bond angle: O001 C002 H006 115.318 bond angle: C003 C002 H005 120.172 bond angle: C003 C002 H006 119.434 bond angle: H005 C002 H006 115.040 bond angle: O001 C003 C002 59.099 bond angle: O001 C003 C004 116.569 bond angle: O001 C003 H007 113.428 bond angle: C002 C003 C004 122.368 bond angle: C002 C003 H007 117.218 bond angle: C004 C003 H007 115.457 bond angle: C003 C004 H008 110.641 bond angle: C003 C004 H009 110.723 bond angle: C003 C004 H010 110.632 bond angle: H008 C004 H009 108.660 bond angle: H008 C004 H010 108.139 bond angle: H009 C004 H010 107.954 **************************************************************************** *************** ABACUS - ROTATIONAL AND VIBRATIONAL ANALYSIS *************** **************************************************************************** Norm of (unprojected) molecular gradient (au) : 0.03390238 WARNING: Vibrational analysis performed at a non-equilibrium geometry, better results may be obtained using .INTERN (this will correct Hessian for rotation coordinates). Conversion factors used: Hartree to (cm)-1 : 219474.63128 a.m.u. to a.u. : 1822.88848 Bohr to Angstrom : 0.529177208 a.u. to A**4amu-1 : 142.943570 a.u. to km (mol)-1 : 974.864 Vibrational analysis for parent molecule only. Norm of projected gradient 0.033902 Isotopic Molecule No. 1 ======================= Isotopic Masses --------------- O001 15.994915 C002 12.000000 C003 12.000000 C004 12.000000 H005 1.007825 H006 1.007825 H007 1.007825 H008 1.007825 H009 1.007825 H010 1.007825 Total mass: 58.041865 amu Natural abundance: 96.417 % Center-of-mass coordinates (A): 0.093723 -0.072445 -0.008383 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 27.894210 0.998847 -0.043981 -0.019239 IB 76.305773 0.045889 0.992461 0.113645 IC 85.544178 0.014096 -0.114397 0.993335 Rotational constants -------------------- A B C 18117.7027 6623.0769 5907.8130 MHz 0.604342 0.220922 0.197063 cm-1 Vibrational Frequencies and IR Intensities ------------------------------------------ mode irrep frequency IR intensity ============================================================ cm-1 hartrees km/mol (D/A)**2/amu ------------------------------------------------------------ 1 A 3180.45 0.014491 31.722 0.7507 2 A 3134.16 0.014280 45.006 1.0651 3 A 3113.14 0.014185 34.921 0.8264 4 A 3106.45 0.014154 10.683 0.2528 5 A 3098.14 0.014116 30.870 0.7305 6 A 3049.94 0.013897 25.356 0.6001 7 A 1559.56 0.007106 5.749 0.1360 8 A 1526.76 0.006956 5.322 0.1259 9 A 1513.55 0.006896 4.168 0.0986 10 A 1463.13 0.006666 17.322 0.4099 11 A 1429.11 0.006512 4.034 0.0955 12 A 1304.94 0.005946 7.123 0.1686 13 A 1198.66 0.005461 2.195 0.0519 14 A 1173.15 0.005345 7.675 0.1816 15 A 1158.62 0.005279 1.568 0.0371 16 A 1140.08 0.005195 9.486 0.2245 17 A 1046.96 0.004770 8.192 0.1939 18 A 985.54 0.004490 21.316 0.5045 19 A 912.77 0.004159 5.388 0.1275 20 A 856.29 0.003902 56.573 1.3388 21 A 782.70 0.003566 8.413 0.1991 22 A 410.21 0.001869 4.583 0.1085 23 A 364.09 0.001659 5.530 0.1309 24 A 212.29 0.000967 0.547 0.0129 Normal Coordinates (bohrs*amu**(1/2)): -------------------------------------- 1 3180 2 3134 3 3113 4 3106 5 3098 ---------------------------------------------------------------------- O001 x 0.000804 0.000279 -0.000368 0.001035 0.001730 O001 y -0.000311 0.000146 0.000423 -0.000118 0.000704 O001 z 0.001177 0.000405 0.000288 0.000338 -0.000570 C002 x -0.048671 0.002648 0.000004 -0.008309 0.038283 C002 y 0.016477 -0.002443 -0.001054 -0.014800 0.040765 C002 z -0.080305 0.006612 0.000570 0.010695 -0.013560 C003 x -0.000206 0.000379 -0.000202 -0.000960 -0.004885 C003 y 0.002027 0.006315 -0.000615 0.016849 0.004695 C003 z -0.008285 -0.027755 -0.003298 -0.071984 -0.018203 C004 x 0.001601 0.032465 -0.000869 -0.007779 -0.002840 C004 y 0.001054 0.018487 -0.085718 -0.003004 -0.002569 C004 z -0.003504 -0.074152 -0.020011 0.028228 0.006609 H005 x 0.519696 -0.034372 0.007905 0.099479 -0.498157 H005 y 0.154643 -0.012297 0.002991 0.025863 -0.144218 H005 z 0.404274 -0.028673 0.006252 0.077513 -0.412388 H006 x 0.047001 -0.008212 -0.001368 -0.027417 0.067331 H006 y -0.350036 0.029659 0.009646 0.128385 -0.356218 H006 z 0.538706 -0.043762 -0.014753 -0.195586 0.557168 H007 x -0.003133 0.005638 0.000670 0.008864 0.000935 H007 y -0.024607 -0.066850 -0.005887 -0.179536 -0.051103 H007 z 0.090214 0.313296 0.032476 0.839911 0.239794 H008 x -0.001298 -0.068970 -0.002481 0.028563 0.007545 H008 y -0.007864 -0.166320 -0.022503 0.064693 0.014743 H008 z 0.037870 0.748323 0.018359 -0.287440 -0.065272 H009 x -0.007410 -0.156887 -0.346254 0.050001 0.012053 H009 y 0.009649 0.229593 0.463937 -0.079866 -0.018270 H009 z 0.005156 0.124594 0.291744 -0.045567 -0.009330 H010 x -0.004717 -0.164218 0.360071 0.027080 0.018982 H010 y -0.009721 -0.282335 0.585615 0.053700 0.033190 H010 z 0.001642 0.014457 -0.067905 -0.000541 -0.001419 6 3050 7 1560 8 1527 9 1514 10 1463 ---------------------------------------------------------------------- O001 x -0.000017 -0.016550 -0.000014 -0.000999 0.005961 O001 y -0.000067 0.019338 -0.007222 -0.001092 -0.029083 O001 z 0.000044 0.011399 -0.002046 0.000188 0.000792 C002 x 0.000053 -0.079301 -0.001701 -0.000711 0.032466 C002 y 0.000951 -0.087149 -0.004397 -0.006153 0.021659 C002 z -0.000704 0.023970 0.001609 -0.000729 0.001809 C003 x -0.001111 0.088432 -0.032896 -0.019285 -0.143204 C003 y -0.000769 0.002535 0.001678 -0.026238 -0.014142 C003 z 0.002780 -0.028171 0.018082 0.003989 0.003355 C004 x 0.047720 -0.012676 -0.002815 -0.009517 0.103950 C004 y -0.005728 0.002961 0.015699 -0.047031 0.003283 C004 z 0.011769 -0.000120 0.044680 0.006028 0.003148 H005 x -0.003260 0.087573 0.036749 0.025550 0.116895 H005 y -0.000885 0.417832 0.112881 0.101826 0.182341 H005 z -0.004825 -0.364602 -0.082026 -0.068826 -0.148816 H006 x 0.002976 0.449245 0.110300 0.090014 0.121581 H006 y -0.009008 0.291476 0.081546 0.078434 0.164041 H006 z 0.013907 0.207621 0.043377 0.041127 0.076136 H007 x 0.002751 -0.150807 0.110017 0.045806 0.458577 H007 y 0.008018 0.017433 -0.014020 0.038611 -0.010170 H007 z -0.039963 -0.025620 0.016078 0.018599 -0.006617 H008 x 0.052444 0.091207 -0.386195 -0.146339 -0.235955 H008 y 0.104730 -0.040283 -0.317577 0.596185 0.004725 H008 z -0.468587 0.001262 -0.078925 0.132510 -0.023021 H009 x -0.323361 -0.079301 0.330781 0.072494 -0.251543 H009 y 0.460680 -0.070981 0.294113 0.323705 -0.204976 H009 z 0.281820 0.042549 -0.048967 -0.488463 -0.064715 H010 x -0.286865 -0.093037 0.244030 0.279742 -0.223342 H010 y -0.496442 0.049837 -0.196874 -0.175762 0.197004 H010 z 0.052105 0.009323 -0.583526 0.251477 0.055487 11 1429 12 1305 13 1199 14 1173 15 1159 ---------------------------------------------------------------------- O001 x 0.003884 -0.012240 -0.005735 -0.021167 -0.030109 O001 y -0.019119 0.045443 0.045731 0.045268 0.012853 O001 z -0.000303 0.040670 -0.003573 -0.019475 0.056392 C002 x 0.023317 -0.088703 0.032232 0.001099 0.062832 C002 y 0.011832 -0.057549 -0.055288 -0.037373 -0.054621 C002 z -0.004743 0.053107 0.071545 -0.000376 -0.091394 C003 x -0.078860 0.076284 -0.038317 0.072032 0.030821 C003 y -0.012448 0.055550 -0.054867 -0.097259 -0.011221 C003 z 0.020450 -0.061661 -0.116568 0.081938 -0.038570 C004 x -0.075356 -0.016641 0.007279 -0.013502 -0.008995 C004 y 0.022954 -0.014547 0.018294 0.060845 0.014271 C004 z -0.066956 -0.025864 0.067071 -0.085210 0.016613 H005 x 0.051935 0.032728 0.131736 -0.181182 -0.314486 H005 y 0.139006 -0.247095 0.144942 0.158614 0.109125 H005 z -0.077276 -0.040261 -0.131939 0.159088 0.312472 H006 x 0.088389 -0.087155 -0.354185 0.018694 -0.312194 H006 y 0.122360 -0.172896 -0.158880 -0.144779 0.496272 H006 z 0.051829 -0.012447 0.044230 -0.063690 0.310387 H007 x 0.326632 0.650059 0.048437 0.170671 0.114653 H007 y -0.012144 -0.207507 0.503144 0.341602 -0.145685 H007 z 0.021054 -0.129558 -0.004948 0.182924 -0.068812 H008 x 0.402289 -0.066626 0.247059 -0.388060 0.039595 H008 y -0.056044 0.060336 -0.089924 -0.065925 -0.036664 H008 z -0.027423 -0.017450 0.061038 -0.144781 0.005644 H009 x 0.311233 0.055259 -0.097615 -0.133064 -0.088251 H009 y 0.017241 0.033451 0.023423 -0.112126 0.004169 H009 z 0.381497 -0.019570 -0.086726 0.058524 -0.067297 H010 x 0.316468 -0.044004 0.101378 0.138892 0.030533 H010 y -0.172961 0.009501 -0.054724 -0.017244 -0.017164 H010 z 0.265342 -0.016363 -0.087464 0.160461 -0.037718 16 1140 17 1047 18 986 19 913 20 856 ---------------------------------------------------------------------- O001 x -0.037225 0.017776 -0.005343 -0.007267 0.074321 O001 y -0.025421 -0.024135 -0.108483 0.066609 -0.081979 O001 z -0.038678 -0.012758 -0.015996 -0.010534 -0.073739 C002 x 0.075016 -0.012460 0.014320 -0.003060 -0.108509 C002 y -0.017828 0.001121 0.124644 -0.034423 -0.058689 C002 z 0.053992 0.003001 0.027709 -0.057383 0.030877 C003 x 0.024238 0.019556 0.087971 -0.038668 -0.025756 C003 y 0.076523 0.026827 -0.022987 -0.031100 0.125067 C003 z 0.025188 0.028617 0.007366 0.021807 0.007052 C004 x -0.014511 -0.019670 -0.111360 0.004408 0.047781 C004 y -0.069302 -0.069351 0.024334 -0.050804 0.030869 C004 z -0.028968 -0.047464 0.016683 0.045545 0.027721 H005 x -0.107373 0.130924 0.021884 -0.283594 -0.316553 H005 y 0.600506 -0.301540 0.070887 -0.011194 0.070113 H005 z 0.050188 -0.061347 0.032428 0.302491 0.244938 H006 x -0.256026 -0.152140 0.076096 0.454910 -0.019873 H006 y -0.236987 0.348083 0.058225 -0.112483 0.021432 H006 z -0.052992 0.245301 -0.012971 -0.151584 0.077393 H007 x 0.029638 0.027242 0.278702 0.191165 0.030978 H007 y -0.109759 0.525227 0.110491 0.194143 0.189039 H007 z -0.011784 0.133200 0.039886 0.072111 0.012199 H008 x -0.043692 -0.116553 0.198573 0.337770 0.048722 H008 y 0.137485 0.149706 -0.045527 0.086667 -0.044742 H008 z 0.013796 -0.007770 0.022684 0.104399 0.012763 H009 x 0.227679 0.285793 -0.298858 0.115382 -0.097508 H009 y 0.051972 0.045884 0.041527 0.087621 -0.035098 H009 z 0.076595 0.144683 -0.243206 -0.049272 -0.036742 H010 x -0.268465 -0.307660 -0.083622 -0.255931 0.204455 H010 y 0.086547 0.108659 -0.014047 0.083211 -0.057575 H010 z -0.059824 -0.062907 -0.201225 -0.229667 0.078063 21 783 22 410 23 364 24 212 ---------------------------------------------------------- O001 x 0.100910 -0.096659 0.093947 -0.021733 O001 y 0.052437 0.012527 -0.031947 -0.015897 O001 z -0.029309 -0.029783 0.048343 0.037552 C002 x 0.044586 -0.056967 -0.113660 0.021581 C002 y -0.110041 0.008433 0.019496 -0.014727 C002 z -0.028839 -0.019377 -0.047960 -0.037026 C003 x -0.043160 0.026516 -0.003546 0.002528 C003 y 0.039045 -0.001076 -0.111739 0.046764 C003 z 0.113760 0.130473 0.006313 0.002172 C004 x -0.115628 0.125740 0.019415 0.000619 C004 y 0.018989 -0.014234 0.084070 -0.005775 C004 z -0.013165 -0.035921 -0.004864 -0.005156 H005 x 0.156812 0.078813 -0.114837 0.035188 H005 y -0.053402 -0.028449 0.204524 -0.005394 H005 z -0.180342 -0.180079 -0.125344 -0.057728 H006 x -0.136255 -0.249200 -0.278050 0.031342 H006 y -0.023185 0.054294 -0.059469 -0.058392 H006 z 0.033670 0.029234 -0.086673 -0.067255 H007 x 0.020345 0.060693 -0.006438 -0.000356 H007 y -0.135860 -0.045294 -0.091330 0.091593 H007 z 0.069137 0.119313 0.007767 0.011622 H008 x 0.076331 0.385402 0.066822 -0.037140 H008 y -0.023033 -0.063927 0.255062 0.501230 H008 z -0.006941 -0.023864 0.036877 0.103697 H009 x -0.256302 -0.008575 0.163717 -0.232785 H009 y 0.022510 -0.004237 0.117699 -0.384995 H009 z -0.185482 -0.215092 0.115248 0.336656 H010 x -0.102677 0.132333 -0.157841 0.254237 H010 y -0.000002 -0.029314 0.177866 -0.204443 H010 z -0.119277 -0.151927 -0.161316 -0.446570 Dipole Gradient in Normal Coordinate Basis (D/(A*amu**(1/2))) ------------------------------------------------------------- mode dMA/dQi dMB/dQi dMC/dQi ---------------------------------------------------- 1 -0.415598 0.122079 -0.750390 2 0.377527 0.205445 -0.938275 3 -0.050700 -0.873484 -0.246765 4 -0.116443 -0.139756 -0.468761 5 0.466993 0.662139 -0.272098 6 0.763976 -0.061109 0.112551 7 0.287674 -0.203031 -0.109868 8 0.033397 -0.025614 -0.352381 9 0.003287 0.304519 -0.076719 10 -0.599459 0.224650 -0.011203 11 -0.193162 0.024128 0.239969 12 0.099760 -0.302731 -0.258769 13 0.014524 -0.223290 -0.043277 14 0.235348 -0.310749 0.172282 15 0.035867 -0.106676 -0.156345 16 0.104685 0.325444 0.328059 17 -0.102328 0.387482 0.182389 18 0.140182 0.691684 0.079877 19 0.122695 -0.311481 -0.124196 20 -0.635363 0.821529 0.510134 21 -0.302487 -0.326491 0.031570 22 0.288964 -0.074362 0.139423 23 -0.324020 0.137249 -0.083898 24 0.067906 0.021328 -0.088783 Dipole and rotational strengths ------------------------------- Units: 10**(-40) (esu**2)*(cm**2) (dipole strength) 10**(-44) (esu**2)*(cm**2) (rotational strength) mode frequency dip. str. rot. str. -------------------------------------------------- 1 3180.45 39.791 5.403 2 3134.16 57.288 -8.951 3 3113.14 44.751 7.284 4 3106.45 13.720 0.214 5 3098.14 39.751 0.697 6 3049.94 33.167 -0.887 7 1559.56 14.706 -5.986 8 1526.76 13.906 0.861 9 1513.55 10.985 -1.308 10 1463.13 47.232 -15.564 11 1429.11 11.263 -3.427 12 1304.94 21.775 11.350 13 1198.66 7.305 0.656 14 1173.15 26.100 14.778 15 1158.62 5.399 3.517 16 1140.08 33.195 2.591 17 1046.96 31.217 -8.443 18 985.54 86.288 34.024 19 912.77 23.547 -34.008 20 856.29 263.572 -0.584 21 782.70 42.880 -12.493 22 410.21 44.575 4.418 23 364.09 60.592 16.060 24 212.29 10.282 -3.867 Total Molecular Energy ---------------------- electronic vibrational total energy -191.934667 0.085934 -191.848733 Hartrees -42124790.36 18860.35 -42105930.01 cm-1 -503924.40 225.62 -503698.78 kJ/mol -120440.82 53.92 -120386.90 kcal/mol Molecular Partition Functions ----------------------------- Qtran is evaluated per mol at 1 atm. pressure. Qrot does not include symmetry numbers. Qvib does not include zero point energies (i.e., energy scale has vibrational ground state as zero). Temp.(K) Translational Rotational Vibrational Total 50.00 2.0017D+05 2242.63 1.0023 4.499250D+08 100.00 1.1323D+06 6337.37 1.0580 7.592263D+09 200.00 6.4055D+06 17916.67 1.4678 1.684498D+11 273.15 1.3963D+07 28593.11 2.0832 8.317285D+11 298.15 1.7381D+07 32606.17 2.3856 1.351925D+12 300.00 1.7651D+07 32910.05 2.4103 1.400175D+12 400.00 3.6235D+07 50664.52 4.4568 8.181846D+12 500.00 6.3300D+07 70802.61 9.0427 4.052737D+13 600.00 9.9851D+07 93069.63 19.5645 1.818158D+14 700.00 1.4680D+08 117278.61 44.0255 7.579568D+14 800.00 2.0497D+08 143284.66 101.1476 2.970683D+15 900.00 2.7516D+08 170971.22 234.2245 1.101888D+16 1000.00 3.5808D+08 200241.86 541.9323 3.885758D+16 1500.00 9.8674D+08 367856.67 30578.6020 1.109942D+19 2000.00 2.0256D+09 566343.84 1162812.9117 1.333954D+21 +------------------+ ! Polarizabilities ! +------------------+ Vibrational polarizabilities calculated acc. to Rinaldi et al., Chem.Phys.Lett. 128 (1986) 177-181. Vibrational Polarizabilities (au) --------------------------------- Ex Ey Ez Ex 2.901555 -1.221516 -0.199964 Ey -1.221516 2.850048 0.716736 Ez -0.199964 0.716736 1.364335 Vibrational Polarizabilities (angstroms**3) ------------------------------------------- Ex Ey Ez Ex 0.429966 -0.181010 -0.029632 Ey -0.181010 0.422334 0.106209 Ez -0.029632 0.106209 0.202174 Vibrational Polarizabilities (angstroms**3) ------------------------------------------- (Along principal axes of moments of inertia) EA EB EC EA 0.447089 -0.184138 -0.008688 EB -0.184138 0.426668 0.075497 EC -0.008688 0.075497 0.180716 Vibrational mean polarization : 0.8877 cm**3 mol**-1 >>> Time used in VIBCTL is 0.00 seconds CPU time statistics for ABACUS ------------------------------ TWOTEX 00:07:36 49 % RHSIDE 00:03:05 20 % RESPON 00:03:04 20 % AATDRV 00:00:06 1 % LINRES 00:01:43 11 % TOTAL 00:15:38 100 % >>>> Total CPU time used in ABACUS: 15 minutes 38 seconds >>>> Total wall time used in ABACUS: 24 minutes 14 seconds - End of Static Property Section >>>> Total CPU time used in DALTON: 16 minutes 55 seconds >>>> Total wall time used in DALTON: 29 minutes 21 seconds Date and time (Linux) : Wed Feb 14 18:02:54 2007 Host name : node26.cluster.unifr.ch