Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343693/Gau-2653.inp" -scrdir="/scratch/7343693/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 2658. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts060.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.72365 2.1718 -0.52251 1 1.41365 1.87262 -1.31778 1 -0.14654 2.65971 -0.97765 1 1.22699 2.90128 0.11994 6 0.28957 0.96189 0.29199 1 -0.31076 1.26722 1.15455 6 -0.46225 -0.11176 -0.51747 1 -0.02877 -0.21172 -1.51707 6 -1.97566 0.09798 -0.63067 1 -2.35869 -0.6737 -1.30936 1 -2.14172 1.06085 -1.13371 6 -2.75789 0.04904 0.68977 1 -2.48105 0.86074 1.3721 1 -3.83064 0.14547 0.48915 1 -2.59764 -0.90024 1.21079 8 1.4289 0.3469 0.97571 8 2.29828 -0.24795 0.07844 1 1.70812 -1.25005 -0.24604 8 -0.23734 -1.39666 0.15244 8 0.84047 -2.04554 -0.42054 Add virtual bond connecting atoms O17 and H18 Dist= 2.28D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0946 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0966 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5218 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5405 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4642 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5321 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4664 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.099 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5355 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3838 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2074 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.19 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.681 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5852 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5719 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.179 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4603 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.2967 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8864 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.3366 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.2188 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9303 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.1366 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.4143 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.5102 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.1827 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.2043 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6559 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.0541 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.7719 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.1211 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6405 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.8051 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.287 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3779 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1556 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.5255 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.7867 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2458 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.2266 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9973 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8681 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.5097 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.9415 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.9205 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 109.9701 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.1812 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 173.7214 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.3172 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 63.2202 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -65.9354 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 59.026 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -176.4366 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.6044 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 178.5657 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -56.8968 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 37.8598 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -87.0823 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 153.0054 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 163.3251 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 38.383 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -81.5292 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -87.6314 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 147.4265 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 27.5143 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -68.5472 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 174.1997 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 58.7213 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 174.398 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 60.451 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -63.2861 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 49.0125 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -64.9344 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 171.3285 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -66.0026 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -179.9495 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 56.3134 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -94.0497 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 24.0348 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 141.4088 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 64.279 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -176.3847 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -57.0619 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -174.6094 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -55.2731 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 64.0497 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -58.1359 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 61.2004 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -179.4769 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -74.6939 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 17.4503 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -2.2373 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 59.1257 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723653 2.171804 -0.522506 2 1 0 1.413651 1.872622 -1.317779 3 1 0 -0.146538 2.659709 -0.977650 4 1 0 1.226987 2.901281 0.119938 5 6 0 0.289572 0.961890 0.291994 6 1 0 -0.310757 1.267218 1.154550 7 6 0 -0.462253 -0.111759 -0.517467 8 1 0 -0.028767 -0.211724 -1.517070 9 6 0 -1.975657 0.097984 -0.630674 10 1 0 -2.358688 -0.673704 -1.309355 11 1 0 -2.141724 1.060845 -1.133711 12 6 0 -2.757888 0.049035 0.689773 13 1 0 -2.481047 0.860744 1.372101 14 1 0 -3.830635 0.145472 0.489149 15 1 0 -2.597644 -0.900237 1.210792 16 8 0 1.428898 0.346904 0.975710 17 8 0 2.298280 -0.247949 0.078440 18 1 0 1.708116 -1.250049 -0.246039 19 8 0 -0.237335 -1.396655 0.152435 20 8 0 0.840468 -2.045537 -0.420541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094562 0.000000 3 H 1.096558 1.780276 0.000000 4 H 1.094631 1.777643 1.774719 0.000000 5 C 1.521752 2.164337 2.164435 2.160923 0.000000 6 H 2.168132 3.074493 2.551916 2.470878 1.094360 7 C 2.573142 2.845573 2.827097 3.512581 1.540516 8 H 2.690074 2.542594 2.924033 3.734637 2.179776 9 C 3.405687 3.887012 3.166781 4.321900 2.594015 10 H 4.268123 4.551306 4.014384 5.261222 3.500395 11 H 3.133399 3.651514 2.561540 4.038199 2.820218 12 C 4.254045 4.975688 4.051551 4.933482 3.206017 13 H 3.946963 4.840250 3.769289 4.413753 2.975431 14 H 5.086355 5.809524 4.695259 5.771511 4.204939 15 H 4.844871 5.492987 4.844627 5.501755 3.556364 16 O 2.464200 2.754658 3.412723 2.701473 1.464151 17 O 2.948863 2.688646 3.942960 3.326716 2.354617 18 H 3.571369 3.314575 4.388759 4.195112 2.682242 19 O 3.756720 3.946575 4.211820 4.540655 2.420711 20 O 4.220190 4.060239 4.839823 4.991245 3.139396 6 7 8 9 10 6 H 0.000000 7 C 2.172595 0.000000 8 H 3.066650 1.094125 0.000000 9 C 2.706663 1.532057 2.161480 0.000000 10 H 3.745935 2.130571 2.384345 1.096733 0.000000 11 H 2.937885 2.139014 2.496194 1.098966 1.756868 12 C 2.772803 2.598696 3.519411 1.535533 2.162920 13 H 2.218718 2.931170 3.938423 2.201892 3.091878 14 H 3.753747 3.524974 4.313549 2.167303 2.464202 15 H 3.151329 2.858054 3.809778 2.185019 2.541566 16 O 1.976199 2.452835 2.941225 3.772721 4.539710 17 O 3.203251 2.827401 2.821721 4.346153 4.877970 18 H 3.517688 2.465741 2.389645 3.941487 4.242842 19 O 2.847077 1.466395 2.057865 2.422595 2.675748 20 O 3.844552 2.333661 2.306689 3.545335 3.592564 11 12 13 14 15 11 H 0.000000 12 C 2.174514 0.000000 13 H 2.536587 1.095940 0.000000 14 H 2.514757 1.095599 1.764258 0.000000 15 H 3.090372 1.094649 1.772193 1.770464 0.000000 16 O 4.208172 4.207097 3.963436 5.285830 4.221808 17 O 4.784965 5.101643 5.073926 6.155247 5.067324 18 H 4.577058 4.744318 4.962148 5.758971 4.558980 19 O 3.364547 2.954985 3.408472 3.924709 2.633934 20 O 4.364824 4.309083 4.763664 5.239013 3.974113 16 17 18 19 20 16 O 0.000000 17 O 1.383752 0.000000 18 H 2.029998 1.207388 0.000000 19 O 2.548355 2.784662 1.991244 0.000000 20 O 2.831879 2.367598 1.189985 1.382392 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723653 2.171804 -0.522506 2 1 0 1.413651 1.872622 -1.317779 3 1 0 -0.146538 2.659709 -0.977650 4 1 0 1.226987 2.901281 0.119938 5 6 0 0.289572 0.961890 0.291994 6 1 0 -0.310757 1.267218 1.154550 7 6 0 -0.462253 -0.111759 -0.517467 8 1 0 -0.028767 -0.211724 -1.517070 9 6 0 -1.975657 0.097984 -0.630674 10 1 0 -2.358688 -0.673704 -1.309355 11 1 0 -2.141724 1.060845 -1.133711 12 6 0 -2.757888 0.049035 0.689773 13 1 0 -2.481047 0.860744 1.372101 14 1 0 -3.830635 0.145472 0.489149 15 1 0 -2.597644 -0.900237 1.210792 16 8 0 1.428898 0.346904 0.975710 17 8 0 2.298280 -0.247949 0.078440 18 1 0 1.708116 -1.250049 -0.246039 19 8 0 -0.237335 -1.396655 0.152435 20 8 0 0.840468 -2.045537 -0.420541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0744147 1.3629333 0.9802281 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.5891939146 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.5769619566 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.829768837 A.U. after 22 cycles NFock= 22 Conv=0.89D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.93952270D+02 **** Warning!!: The largest beta MO coefficient is 0.91265521D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-01 1.02D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.44D-03 2.18D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.06D-04 4.62D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.80D-06 3.02D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.94D-08 3.98D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-09 3.81D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-11 3.73D-07. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-13 3.16D-08. 16 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-14 7.52D-09. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-14 5.70D-09. 11 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-14 6.19D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.54D-15 2.63D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-15 2.57D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.48D-15 4.93D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 4.73D-09. 1 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.57D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 497 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35573 -19.35332 -19.32655 -19.32255 -10.36969 Alpha occ. eigenvalues -- -10.36811 -10.31339 -10.30004 -10.29295 -1.27850 Alpha occ. eigenvalues -- -1.24785 -1.03323 -0.97651 -0.90511 -0.86399 Alpha occ. eigenvalues -- -0.79843 -0.74469 -0.68498 -0.65761 -0.61898 Alpha occ. eigenvalues -- -0.61648 -0.57935 -0.55148 -0.54441 -0.53035 Alpha occ. eigenvalues -- -0.52411 -0.51869 -0.49961 -0.49083 -0.47125 Alpha occ. eigenvalues -- -0.45532 -0.45065 -0.43726 -0.40388 -0.38484 Alpha occ. eigenvalues -- -0.37216 -0.35738 Alpha virt. eigenvalues -- 0.02509 0.03396 0.03468 0.04538 0.05247 Alpha virt. eigenvalues -- 0.05419 0.05857 0.06457 0.06841 0.07745 Alpha virt. eigenvalues -- 0.08119 0.09448 0.09880 0.10427 0.11073 Alpha virt. eigenvalues -- 0.11377 0.11758 0.12215 0.12634 0.13264 Alpha virt. eigenvalues -- 0.13480 0.13949 0.14287 0.14399 0.14764 Alpha virt. eigenvalues -- 0.14895 0.15348 0.15808 0.16041 0.17157 Alpha virt. eigenvalues -- 0.18320 0.18809 0.19349 0.19520 0.20445 Alpha virt. eigenvalues -- 0.21041 0.21780 0.22032 0.22254 0.23107 Alpha virt. eigenvalues -- 0.23477 0.23672 0.23932 0.24831 0.25839 Alpha virt. eigenvalues -- 0.26220 0.26418 0.26849 0.27537 0.27816 Alpha virt. eigenvalues -- 0.28140 0.29190 0.29604 0.29985 0.30214 Alpha virt. eigenvalues -- 0.31095 0.31577 0.32046 0.32139 0.32881 Alpha virt. eigenvalues -- 0.33912 0.34248 0.34580 0.35318 0.35549 Alpha virt. eigenvalues -- 0.36094 0.36871 0.37171 0.37258 0.37725 Alpha virt. eigenvalues -- 0.38069 0.38244 0.38746 0.39073 0.39890 Alpha virt. eigenvalues -- 0.39936 0.41326 0.41365 0.41631 0.42200 Alpha virt. eigenvalues -- 0.43006 0.43488 0.44168 0.44589 0.44768 Alpha virt. eigenvalues -- 0.45042 0.45305 0.46024 0.46370 0.47690 Alpha virt. eigenvalues -- 0.48012 0.48249 0.49497 0.49651 0.50526 Alpha virt. eigenvalues -- 0.50709 0.51660 0.51812 0.52566 0.52692 Alpha virt. eigenvalues -- 0.53185 0.54486 0.54800 0.55321 0.55460 Alpha virt. eigenvalues -- 0.56243 0.56815 0.57139 0.57613 0.58163 Alpha virt. eigenvalues -- 0.59513 0.59920 0.60090 0.60672 0.61992 Alpha virt. eigenvalues -- 0.62548 0.62562 0.63772 0.64100 0.65166 Alpha virt. eigenvalues -- 0.65457 0.66071 0.66383 0.67326 0.67721 Alpha virt. eigenvalues -- 0.69060 0.70365 0.71353 0.71997 0.73254 Alpha virt. eigenvalues -- 0.73907 0.74460 0.75308 0.75739 0.76533 Alpha virt. eigenvalues -- 0.77019 0.77636 0.78602 0.78897 0.80325 Alpha virt. eigenvalues -- 0.80445 0.81581 0.81783 0.82386 0.82544 Alpha virt. eigenvalues -- 0.83163 0.84084 0.84940 0.85843 0.86322 Alpha virt. eigenvalues -- 0.86473 0.87403 0.87779 0.88686 0.89068 Alpha virt. eigenvalues -- 0.89946 0.90129 0.90576 0.90844 0.91950 Alpha virt. eigenvalues -- 0.92656 0.93030 0.93530 0.94372 0.95467 Alpha virt. eigenvalues -- 0.96025 0.96399 0.96756 0.98174 0.98971 Alpha virt. eigenvalues -- 0.99074 0.99848 1.00094 1.00859 1.01691 Alpha virt. eigenvalues -- 1.02108 1.02745 1.03562 1.04450 1.05701 Alpha virt. eigenvalues -- 1.06029 1.06456 1.07065 1.07935 1.08181 Alpha virt. eigenvalues -- 1.09292 1.10383 1.11041 1.12237 1.12526 Alpha virt. eigenvalues -- 1.13494 1.13776 1.13991 1.14929 1.15644 Alpha virt. eigenvalues -- 1.16251 1.17420 1.17760 1.18893 1.19950 Alpha virt. eigenvalues -- 1.20456 1.20749 1.21370 1.21563 1.23519 Alpha virt. eigenvalues -- 1.23934 1.24340 1.25651 1.26701 1.26899 Alpha virt. eigenvalues -- 1.27711 1.28391 1.29322 1.30788 1.31147 Alpha virt. eigenvalues -- 1.31946 1.32392 1.33322 1.34694 1.35595 Alpha virt. eigenvalues -- 1.36620 1.36759 1.38005 1.38246 1.39130 Alpha virt. eigenvalues -- 1.39769 1.40203 1.40667 1.42082 1.43532 Alpha virt. eigenvalues -- 1.44499 1.45092 1.45616 1.45928 1.46637 Alpha virt. eigenvalues -- 1.47511 1.47682 1.48918 1.49609 1.50591 Alpha virt. eigenvalues -- 1.50647 1.51337 1.52904 1.53319 1.54500 Alpha virt. eigenvalues -- 1.54933 1.55217 1.55672 1.57009 1.57494 Alpha virt. eigenvalues -- 1.58785 1.58854 1.59879 1.60246 1.60898 Alpha virt. eigenvalues -- 1.61769 1.62889 1.63101 1.64443 1.65297 Alpha virt. eigenvalues -- 1.66044 1.66627 1.67576 1.67671 1.68404 Alpha virt. eigenvalues -- 1.68898 1.70940 1.71301 1.71492 1.72868 Alpha virt. eigenvalues -- 1.73031 1.74135 1.75261 1.75989 1.76826 Alpha virt. eigenvalues -- 1.77180 1.78142 1.78479 1.79436 1.79880 Alpha virt. eigenvalues -- 1.80410 1.81734 1.82995 1.83760 1.85509 Alpha virt. eigenvalues -- 1.85795 1.86994 1.87623 1.88211 1.89929 Alpha virt. eigenvalues -- 1.90621 1.92028 1.92785 1.94172 1.95369 Alpha virt. eigenvalues -- 1.96510 1.97233 1.97377 1.99004 2.00422 Alpha virt. eigenvalues -- 2.01036 2.02906 2.03521 2.05527 2.05811 Alpha virt. eigenvalues -- 2.09025 2.09244 2.09778 2.10107 2.11035 Alpha virt. eigenvalues -- 2.12405 2.13619 2.14320 2.15756 2.16754 Alpha virt. eigenvalues -- 2.17376 2.19066 2.19519 2.19929 2.20156 Alpha virt. eigenvalues -- 2.20837 2.21621 2.22642 2.24543 2.25716 Alpha virt. eigenvalues -- 2.26079 2.26728 2.28636 2.29168 2.31327 Alpha virt. eigenvalues -- 2.31725 2.34758 2.35185 2.36502 2.36938 Alpha virt. eigenvalues -- 2.39046 2.39593 2.42123 2.43371 2.44772 Alpha virt. eigenvalues -- 2.46185 2.48634 2.48953 2.49307 2.52103 Alpha virt. eigenvalues -- 2.52958 2.53236 2.55629 2.56226 2.59094 Alpha virt. eigenvalues -- 2.60480 2.63492 2.64786 2.65901 2.67238 Alpha virt. eigenvalues -- 2.68317 2.70402 2.72788 2.75908 2.78002 Alpha virt. eigenvalues -- 2.78851 2.81795 2.83139 2.84540 2.88161 Alpha virt. eigenvalues -- 2.88903 2.91089 2.92152 2.93040 2.94803 Alpha virt. eigenvalues -- 2.95051 2.99916 3.00007 3.02107 3.03882 Alpha virt. eigenvalues -- 3.06579 3.07644 3.08559 3.10309 3.13483 Alpha virt. eigenvalues -- 3.14317 3.16510 3.17327 3.19112 3.21158 Alpha virt. eigenvalues -- 3.22528 3.24783 3.25125 3.25504 3.26523 Alpha virt. eigenvalues -- 3.28419 3.31512 3.32144 3.34062 3.35679 Alpha virt. eigenvalues -- 3.36654 3.37800 3.40454 3.41975 3.43143 Alpha virt. eigenvalues -- 3.44286 3.45099 3.46503 3.46791 3.49418 Alpha virt. eigenvalues -- 3.49875 3.50822 3.52049 3.53725 3.54409 Alpha virt. eigenvalues -- 3.54940 3.56738 3.58207 3.59384 3.60413 Alpha virt. eigenvalues -- 3.61019 3.61892 3.63842 3.65532 3.66018 Alpha virt. eigenvalues -- 3.68192 3.69467 3.70358 3.71390 3.72641 Alpha virt. eigenvalues -- 3.74418 3.75200 3.75804 3.76871 3.78242 Alpha virt. eigenvalues -- 3.78802 3.80474 3.80738 3.81907 3.83594 Alpha virt. eigenvalues -- 3.85868 3.86846 3.88552 3.90569 3.93763 Alpha virt. eigenvalues -- 3.94457 3.95352 3.96613 3.97440 3.98493 Alpha virt. eigenvalues -- 3.99255 4.02007 4.03087 4.03841 4.04784 Alpha virt. eigenvalues -- 4.05448 4.06730 4.08380 4.10066 4.10253 Alpha virt. eigenvalues -- 4.11574 4.13316 4.13710 4.15325 4.16747 Alpha virt. eigenvalues -- 4.17408 4.18171 4.20105 4.21886 4.23707 Alpha virt. eigenvalues -- 4.26104 4.27309 4.29379 4.30726 4.32690 Alpha virt. eigenvalues -- 4.33944 4.37302 4.38752 4.39518 4.40794 Alpha virt. eigenvalues -- 4.41170 4.42179 4.44759 4.47378 4.48541 Alpha virt. eigenvalues -- 4.50679 4.52528 4.53140 4.54787 4.55968 Alpha virt. eigenvalues -- 4.57312 4.58695 4.59787 4.61288 4.62336 Alpha virt. eigenvalues -- 4.62417 4.63630 4.65255 4.66809 4.69821 Alpha virt. eigenvalues -- 4.70250 4.71899 4.73579 4.74172 4.76289 Alpha virt. eigenvalues -- 4.80668 4.82947 4.84041 4.86145 4.87820 Alpha virt. eigenvalues -- 4.88438 4.90536 4.92427 4.94049 4.94851 Alpha virt. eigenvalues -- 4.95819 4.97745 5.00314 5.01709 5.02201 Alpha virt. eigenvalues -- 5.03324 5.04717 5.05426 5.06862 5.09565 Alpha virt. eigenvalues -- 5.10996 5.13967 5.15492 5.17478 5.19104 Alpha virt. eigenvalues -- 5.19264 5.21120 5.22829 5.23850 5.26300 Alpha virt. eigenvalues -- 5.28161 5.29310 5.30300 5.33653 5.34539 Alpha virt. eigenvalues -- 5.35576 5.39134 5.42149 5.42592 5.44692 Alpha virt. eigenvalues -- 5.46098 5.50368 5.51436 5.57432 5.59069 Alpha virt. eigenvalues -- 5.60622 5.62522 5.63937 5.67610 5.69577 Alpha virt. eigenvalues -- 5.73518 5.75928 5.80468 5.83654 5.86606 Alpha virt. eigenvalues -- 5.88435 5.90599 5.92788 5.94713 5.95944 Alpha virt. eigenvalues -- 5.97678 5.99376 6.03929 6.07871 6.14710 Alpha virt. eigenvalues -- 6.19411 6.21792 6.23644 6.28775 6.30171 Alpha virt. eigenvalues -- 6.35367 6.37719 6.41202 6.44165 6.48090 Alpha virt. eigenvalues -- 6.49715 6.51289 6.52987 6.56067 6.57319 Alpha virt. eigenvalues -- 6.57953 6.59081 6.61933 6.66120 6.68448 Alpha virt. eigenvalues -- 6.69837 6.70965 6.73579 6.75997 6.83200 Alpha virt. eigenvalues -- 6.87719 6.88476 6.90034 6.96386 6.97670 Alpha virt. eigenvalues -- 6.99625 7.02114 7.03424 7.05322 7.06904 Alpha virt. eigenvalues -- 7.09031 7.10544 7.11572 7.16781 7.19562 Alpha virt. eigenvalues -- 7.23666 7.30595 7.34584 7.37494 7.45398 Alpha virt. eigenvalues -- 7.48796 7.52229 7.60414 7.75412 7.77875 Alpha virt. eigenvalues -- 7.87641 7.95417 8.05907 8.31020 8.41593 Alpha virt. eigenvalues -- 8.58327 14.11134 14.64513 15.02779 15.26420 Alpha virt. eigenvalues -- 16.97986 17.23867 17.79276 18.03642 18.88333 Beta occ. eigenvalues -- -19.35048 -19.34821 -19.31743 -19.31344 -10.36970 Beta occ. eigenvalues -- -10.36822 -10.31339 -10.30004 -10.29295 -1.26279 Beta occ. eigenvalues -- -1.23139 -1.01724 -0.95585 -0.89982 -0.86109 Beta occ. eigenvalues -- -0.79603 -0.74150 -0.68170 -0.64325 -0.61473 Beta occ. eigenvalues -- -0.59734 -0.57187 -0.54671 -0.53936 -0.51971 Beta occ. eigenvalues -- -0.51066 -0.49906 -0.49384 -0.47318 -0.46267 Beta occ. eigenvalues -- -0.44870 -0.44642 -0.43253 -0.39447 -0.36330 Beta occ. eigenvalues -- -0.33548 Beta virt. eigenvalues -- -0.09530 0.02506 0.03391 0.03476 0.04534 Beta virt. eigenvalues -- 0.05263 0.05419 0.05851 0.06411 0.06898 Beta virt. eigenvalues -- 0.07773 0.08110 0.09630 0.10185 0.10453 Beta virt. eigenvalues -- 0.11098 0.11398 0.11789 0.12304 0.12847 Beta virt. eigenvalues -- 0.13306 0.13590 0.14037 0.14380 0.14578 Beta virt. eigenvalues -- 0.14900 0.14924 0.15470 0.15843 0.16055 Beta virt. eigenvalues -- 0.17401 0.18352 0.18811 0.19417 0.19545 Beta virt. eigenvalues -- 0.20548 0.21194 0.21809 0.22089 0.22319 Beta virt. eigenvalues -- 0.23207 0.23526 0.23752 0.23988 0.24844 Beta virt. eigenvalues -- 0.25893 0.26255 0.26435 0.26883 0.27564 Beta virt. eigenvalues -- 0.27870 0.28171 0.29281 0.29633 0.30000 Beta virt. eigenvalues -- 0.30276 0.31122 0.31635 0.32071 0.32237 Beta virt. eigenvalues -- 0.33035 0.33951 0.34262 0.34596 0.35430 Beta virt. eigenvalues -- 0.35635 0.36194 0.36905 0.37188 0.37343 Beta virt. eigenvalues -- 0.37859 0.38241 0.38404 0.38796 0.39129 Beta virt. eigenvalues -- 0.39939 0.40018 0.41368 0.41490 0.41757 Beta virt. eigenvalues -- 0.42245 0.43052 0.43502 0.44322 0.44690 Beta virt. eigenvalues -- 0.44803 0.45074 0.45389 0.46052 0.46444 Beta virt. eigenvalues -- 0.47716 0.48032 0.48288 0.49657 0.50015 Beta virt. eigenvalues -- 0.50575 0.50810 0.51697 0.51848 0.52582 Beta virt. eigenvalues -- 0.52704 0.53202 0.54543 0.54833 0.55321 Beta virt. eigenvalues -- 0.55506 0.56283 0.56852 0.57160 0.57693 Beta virt. eigenvalues -- 0.58195 0.59576 0.59980 0.60140 0.60697 Beta virt. eigenvalues -- 0.62077 0.62569 0.62630 0.63841 0.64212 Beta virt. eigenvalues -- 0.65199 0.65541 0.66116 0.66442 0.67386 Beta virt. eigenvalues -- 0.67906 0.69102 0.70446 0.71397 0.72026 Beta virt. eigenvalues -- 0.73309 0.73956 0.74525 0.75354 0.75784 Beta virt. eigenvalues -- 0.76572 0.77059 0.77712 0.78620 0.78942 Beta virt. eigenvalues -- 0.80370 0.80504 0.81620 0.81820 0.82427 Beta virt. eigenvalues -- 0.82567 0.83226 0.84160 0.84975 0.85893 Beta virt. eigenvalues -- 0.86388 0.86526 0.87459 0.87808 0.88801 Beta virt. eigenvalues -- 0.89136 0.90055 0.90184 0.90620 0.90903 Beta virt. eigenvalues -- 0.92103 0.92712 0.93118 0.93607 0.94440 Beta virt. eigenvalues -- 0.95506 0.96244 0.96493 0.96884 0.98257 Beta virt. eigenvalues -- 0.99039 0.99267 0.99905 1.00147 1.00927 Beta virt. eigenvalues -- 1.01720 1.02213 1.02831 1.03572 1.04487 Beta virt. eigenvalues -- 1.05745 1.06086 1.06540 1.07175 1.08016 Beta virt. eigenvalues -- 1.08234 1.09332 1.10434 1.11117 1.12290 Beta virt. eigenvalues -- 1.12570 1.13539 1.13878 1.14095 1.15054 Beta virt. eigenvalues -- 1.15758 1.16265 1.17470 1.17782 1.18952 Beta virt. eigenvalues -- 1.19984 1.20496 1.20776 1.21422 1.21626 Beta virt. eigenvalues -- 1.23696 1.23973 1.24414 1.25684 1.26784 Beta virt. eigenvalues -- 1.26938 1.27795 1.28520 1.29351 1.30923 Beta virt. eigenvalues -- 1.31199 1.32004 1.32450 1.33381 1.34733 Beta virt. eigenvalues -- 1.35660 1.36733 1.36860 1.38047 1.38285 Beta virt. eigenvalues -- 1.39187 1.39858 1.40284 1.40947 1.42146 Beta virt. eigenvalues -- 1.43586 1.44568 1.45243 1.45663 1.46003 Beta virt. eigenvalues -- 1.46742 1.47593 1.47807 1.48948 1.49726 Beta virt. eigenvalues -- 1.50651 1.50699 1.51462 1.53004 1.53409 Beta virt. eigenvalues -- 1.54548 1.55014 1.55230 1.55724 1.57057 Beta virt. eigenvalues -- 1.57577 1.58837 1.58912 1.59913 1.60286 Beta virt. eigenvalues -- 1.60976 1.61858 1.62944 1.63173 1.64532 Beta virt. eigenvalues -- 1.65341 1.66112 1.66720 1.67626 1.67792 Beta virt. eigenvalues -- 1.68478 1.69058 1.70983 1.71391 1.71561 Beta virt. eigenvalues -- 1.72970 1.73179 1.74234 1.75466 1.76272 Beta virt. eigenvalues -- 1.76917 1.77377 1.78295 1.78566 1.79768 Beta virt. eigenvalues -- 1.79994 1.80516 1.81850 1.83083 1.83899 Beta virt. eigenvalues -- 1.85632 1.85889 1.87075 1.87743 1.88317 Beta virt. eigenvalues -- 1.89996 1.90717 1.92290 1.92940 1.94253 Beta virt. eigenvalues -- 1.95463 1.96618 1.97345 1.97491 1.99168 Beta virt. eigenvalues -- 2.00560 2.01143 2.02969 2.03625 2.05704 Beta virt. eigenvalues -- 2.06032 2.09107 2.09376 2.09853 2.10256 Beta virt. eigenvalues -- 2.11165 2.12543 2.13763 2.14411 2.15796 Beta virt. eigenvalues -- 2.17007 2.17545 2.19210 2.19650 2.20091 Beta virt. eigenvalues -- 2.20531 2.21039 2.21823 2.22927 2.24774 Beta virt. eigenvalues -- 2.25902 2.26291 2.26997 2.29003 2.29287 Beta virt. eigenvalues -- 2.31510 2.31999 2.35015 2.35571 2.36830 Beta virt. eigenvalues -- 2.37160 2.39367 2.39877 2.42540 2.43579 Beta virt. eigenvalues -- 2.45071 2.46466 2.48815 2.49216 2.49662 Beta virt. eigenvalues -- 2.52340 2.53189 2.53475 2.55835 2.56785 Beta virt. eigenvalues -- 2.59350 2.60899 2.63791 2.65311 2.66224 Beta virt. eigenvalues -- 2.67685 2.68632 2.70741 2.73307 2.76134 Beta virt. eigenvalues -- 2.78372 2.79224 2.82187 2.83479 2.85003 Beta virt. eigenvalues -- 2.88700 2.89157 2.91509 2.92523 2.93436 Beta virt. eigenvalues -- 2.95050 2.95330 3.00256 3.00363 3.02312 Beta virt. eigenvalues -- 3.04194 3.06889 3.07898 3.08834 3.10644 Beta virt. eigenvalues -- 3.13821 3.14483 3.16855 3.17804 3.19310 Beta virt. eigenvalues -- 3.21379 3.22695 3.25203 3.25340 3.25668 Beta virt. eigenvalues -- 3.26676 3.28756 3.31702 3.32414 3.34383 Beta virt. eigenvalues -- 3.35959 3.36934 3.37910 3.40630 3.42071 Beta virt. eigenvalues -- 3.43248 3.44347 3.45308 3.46809 3.46887 Beta virt. eigenvalues -- 3.49562 3.49956 3.50918 3.52114 3.53792 Beta virt. eigenvalues -- 3.54506 3.54996 3.56831 3.58260 3.59476 Beta virt. eigenvalues -- 3.60488 3.61161 3.61974 3.63913 3.65589 Beta virt. eigenvalues -- 3.66096 3.68238 3.69549 3.70399 3.71421 Beta virt. eigenvalues -- 3.72675 3.74461 3.75241 3.75852 3.76895 Beta virt. eigenvalues -- 3.78295 3.78833 3.80519 3.80789 3.81978 Beta virt. eigenvalues -- 3.83646 3.85919 3.86879 3.88563 3.90631 Beta virt. eigenvalues -- 3.93800 3.94476 3.95388 3.96636 3.97537 Beta virt. eigenvalues -- 3.98457 3.99392 4.02032 4.03092 4.03864 Beta virt. eigenvalues -- 4.04757 4.05489 4.06764 4.08460 4.10126 Beta virt. eigenvalues -- 4.10327 4.11605 4.13352 4.13735 4.15357 Beta virt. eigenvalues -- 4.16799 4.17451 4.18133 4.20203 4.22032 Beta virt. eigenvalues -- 4.23821 4.26257 4.27345 4.29449 4.30778 Beta virt. eigenvalues -- 4.32859 4.34410 4.37609 4.38858 4.39581 Beta virt. eigenvalues -- 4.41097 4.41578 4.42353 4.44933 4.47466 Beta virt. eigenvalues -- 4.48558 4.50788 4.52831 4.53359 4.54843 Beta virt. eigenvalues -- 4.56054 4.57372 4.58865 4.59877 4.61313 Beta virt. eigenvalues -- 4.62418 4.62499 4.63848 4.65290 4.67329 Beta virt. eigenvalues -- 4.69997 4.70434 4.72225 4.73687 4.74263 Beta virt. eigenvalues -- 4.76347 4.80826 4.83077 4.84272 4.86236 Beta virt. eigenvalues -- 4.88067 4.88848 4.90675 4.92560 4.94241 Beta virt. eigenvalues -- 4.94915 4.95905 4.97795 5.00445 5.01740 Beta virt. eigenvalues -- 5.02339 5.03399 5.04786 5.05482 5.07013 Beta virt. eigenvalues -- 5.09678 5.11295 5.14042 5.15583 5.17576 Beta virt. eigenvalues -- 5.19151 5.19339 5.21158 5.22942 5.23924 Beta virt. eigenvalues -- 5.26593 5.28209 5.29331 5.30329 5.33699 Beta virt. eigenvalues -- 5.34591 5.35633 5.39190 5.42194 5.42657 Beta virt. eigenvalues -- 5.44782 5.46202 5.50448 5.51527 5.57475 Beta virt. eigenvalues -- 5.59165 5.60888 5.62749 5.64107 5.69087 Beta virt. eigenvalues -- 5.69870 5.73885 5.76113 5.80870 5.83738 Beta virt. eigenvalues -- 5.86978 5.88577 5.90720 5.92913 5.94851 Beta virt. eigenvalues -- 5.96055 5.97836 5.99527 6.04190 6.08376 Beta virt. eigenvalues -- 6.15681 6.20621 6.22675 6.24278 6.29283 Beta virt. eigenvalues -- 6.30962 6.36161 6.38366 6.41821 6.45390 Beta virt. eigenvalues -- 6.48884 6.49878 6.52506 6.53266 6.57156 Beta virt. eigenvalues -- 6.57563 6.58961 6.59768 6.63054 6.66718 Beta virt. eigenvalues -- 6.69130 6.70843 6.72109 6.75034 6.77004 Beta virt. eigenvalues -- 6.84417 6.89091 6.90004 6.92229 6.97793 Beta virt. eigenvalues -- 6.99640 7.01175 7.03804 7.04961 7.06578 Beta virt. eigenvalues -- 7.08468 7.09575 7.11969 7.13182 7.18349 Beta virt. eigenvalues -- 7.21634 7.25469 7.32497 7.36420 7.39188 Beta virt. eigenvalues -- 7.47038 7.50578 7.53773 7.62426 7.76566 Beta virt. eigenvalues -- 7.78728 7.89174 7.96750 8.07633 8.31715 Beta virt. eigenvalues -- 8.42187 8.60055 14.12368 14.65686 15.03520 Beta virt. eigenvalues -- 15.27232 16.97995 17.23876 17.79282 18.03662 Beta virt. eigenvalues -- 18.88338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.310608 0.421494 0.332227 0.498473 -0.516528 -0.194060 2 H 0.421494 0.376823 -0.014007 0.013841 -0.040797 -0.012848 3 H 0.332227 -0.014007 0.353308 -0.006741 0.018844 0.011289 4 H 0.498473 0.013841 -0.006741 0.360110 -0.087327 -0.030009 5 C -0.516528 -0.040797 0.018844 -0.087327 6.867162 0.442725 6 H -0.194060 -0.012848 0.011289 -0.030009 0.442725 0.554736 7 C 0.076289 -0.032223 -0.011369 0.010007 -0.401112 -0.125855 8 H -0.015969 -0.004177 0.002534 -0.001293 -0.057591 0.017625 9 C 0.020184 0.006294 0.001758 0.003912 -0.083756 -0.032015 10 H 0.006650 -0.000185 -0.000456 0.000477 -0.039335 -0.005956 11 H -0.007815 -0.000557 -0.001025 -0.000853 0.022980 0.009987 12 C 0.016591 -0.000124 0.004789 0.000024 -0.083929 -0.009996 13 H 0.018345 0.000794 0.001096 0.001496 -0.038575 -0.016573 14 H -0.004759 -0.000276 0.000327 -0.000372 0.018740 0.005064 15 H 0.003464 0.000115 0.000327 0.000169 -0.005983 -0.002197 16 O 0.111620 0.006582 -0.005271 0.011945 -0.461725 -0.004006 17 O 0.016117 0.001350 -0.000812 0.005385 -0.116069 -0.017569 18 H 0.021780 -0.000997 0.000605 0.002025 -0.036125 -0.000255 19 O -0.013856 0.003919 0.001152 -0.002104 0.182584 0.030767 20 O 0.000478 -0.001352 -0.000573 0.000230 0.014181 -0.003683 7 8 9 10 11 12 1 C 0.076289 -0.015969 0.020184 0.006650 -0.007815 0.016591 2 H -0.032223 -0.004177 0.006294 -0.000185 -0.000557 -0.000124 3 H -0.011369 0.002534 0.001758 -0.000456 -0.001025 0.004789 4 H 0.010007 -0.001293 0.003912 0.000477 -0.000853 0.000024 5 C -0.401112 -0.057591 -0.083756 -0.039335 0.022980 -0.083929 6 H -0.125855 0.017625 -0.032015 -0.005956 0.009987 -0.009996 7 C 5.911033 0.322097 -0.083966 -0.074484 -0.032037 0.033199 8 H 0.322097 0.690629 -0.219814 -0.069040 -0.012211 0.016190 9 C -0.083966 -0.219814 5.942904 0.526397 0.393878 0.001455 10 H -0.074484 -0.069040 0.526397 0.523498 -0.013919 -0.055585 11 H -0.032037 -0.012211 0.393878 -0.013919 0.432096 -0.051540 12 C 0.033199 0.016190 0.001455 -0.055585 -0.051540 5.938583 13 H -0.007094 -0.000570 0.023138 0.002907 -0.004864 0.341006 14 H -0.004608 0.003475 -0.044585 -0.022676 -0.007901 0.442564 15 H -0.018321 0.002455 0.016778 0.001344 0.000459 0.377693 16 O 0.126310 -0.001812 0.012617 0.003121 0.001738 0.003785 17 O 0.033507 -0.011910 0.003813 0.000854 0.000456 -0.000258 18 H -0.012007 0.006951 0.003493 0.000647 0.000026 0.001587 19 O -0.234391 -0.113186 0.038470 0.017836 -0.006066 0.009305 20 O -0.092449 0.003849 -0.001138 -0.005304 0.004217 -0.008056 13 14 15 16 17 18 1 C 0.018345 -0.004759 0.003464 0.111620 0.016117 0.021780 2 H 0.000794 -0.000276 0.000115 0.006582 0.001350 -0.000997 3 H 0.001096 0.000327 0.000327 -0.005271 -0.000812 0.000605 4 H 0.001496 -0.000372 0.000169 0.011945 0.005385 0.002025 5 C -0.038575 0.018740 -0.005983 -0.461725 -0.116069 -0.036125 6 H -0.016573 0.005064 -0.002197 -0.004006 -0.017569 -0.000255 7 C -0.007094 -0.004608 -0.018321 0.126310 0.033507 -0.012007 8 H -0.000570 0.003475 0.002455 -0.001812 -0.011910 0.006951 9 C 0.023138 -0.044585 0.016778 0.012617 0.003813 0.003493 10 H 0.002907 -0.022676 0.001344 0.003121 0.000854 0.000647 11 H -0.004864 -0.007901 0.000459 0.001738 0.000456 0.000026 12 C 0.341006 0.442564 0.377693 0.003785 -0.000258 0.001587 13 H 0.377414 -0.011994 0.006599 -0.000256 0.000606 0.000734 14 H -0.011994 0.392228 -0.011092 -0.000461 -0.000164 -0.000127 15 H 0.006599 -0.011092 0.345766 -0.000376 -0.000558 -0.000187 16 O -0.000256 -0.000461 -0.000376 8.778394 -0.222019 0.034767 17 O 0.000606 -0.000164 -0.000558 -0.222019 8.823481 0.067896 18 H 0.000734 -0.000127 -0.000187 0.034767 0.067896 0.466147 19 O 0.003516 -0.002188 0.013729 -0.018584 0.035082 0.023504 20 O -0.000063 -0.001045 -0.001985 0.030382 -0.193135 0.087318 19 20 1 C -0.013856 0.000478 2 H 0.003919 -0.001352 3 H 0.001152 -0.000573 4 H -0.002104 0.000230 5 C 0.182584 0.014181 6 H 0.030767 -0.003683 7 C -0.234391 -0.092449 8 H -0.113186 0.003849 9 C 0.038470 -0.001138 10 H 0.017836 -0.005304 11 H -0.006066 0.004217 12 C 0.009305 -0.008056 13 H 0.003516 -0.000063 14 H -0.002188 -0.001045 15 H 0.013729 -0.001985 16 O -0.018584 0.030382 17 O 0.035082 -0.193135 18 H 0.023504 0.087318 19 O 8.702964 -0.262532 20 O -0.262532 8.864505 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.021303 -0.001618 0.003252 -0.002488 0.021638 0.003577 2 H -0.001618 0.001628 0.000273 0.000081 -0.001714 -0.000362 3 H 0.003252 0.000273 -0.000404 0.000154 -0.002764 0.000101 4 H -0.002488 0.000081 0.000154 0.001267 0.002277 -0.000308 5 C 0.021638 -0.001714 -0.002764 0.002277 -0.017285 -0.004732 6 H 0.003577 -0.000362 0.000101 -0.000308 -0.004732 0.001482 7 C 0.003861 0.003496 -0.000193 0.000733 -0.002997 -0.000311 8 H -0.003966 -0.000012 -0.000028 -0.000301 0.009315 0.002753 9 C -0.002380 -0.001007 0.000073 -0.000174 -0.001621 -0.002276 10 H 0.000173 -0.000325 -0.000136 0.000040 -0.002794 -0.000308 11 H 0.000662 -0.000100 0.000066 0.000003 0.000711 -0.000526 12 C -0.000524 0.000070 -0.000114 0.000001 0.000619 0.001435 13 H -0.000458 -0.000034 0.000006 -0.000065 -0.000068 -0.000039 14 H 0.000147 0.000039 0.000010 0.000013 -0.000048 -0.000015 15 H -0.000330 -0.000037 -0.000039 -0.000021 0.000617 0.000392 16 O -0.009127 0.000498 0.000159 -0.000597 -0.001248 0.005229 17 O 0.004949 -0.001075 0.000464 0.000106 0.000557 -0.000978 18 H -0.003212 -0.000347 -0.000067 -0.000292 0.000755 -0.000168 19 O 0.001480 -0.000057 -0.000037 0.000125 -0.012220 -0.000301 20 O 0.000212 -0.000394 -0.000034 0.000108 0.013665 -0.000045 7 8 9 10 11 12 1 C 0.003861 -0.003966 -0.002380 0.000173 0.000662 -0.000524 2 H 0.003496 -0.000012 -0.001007 -0.000325 -0.000100 0.000070 3 H -0.000193 -0.000028 0.000073 -0.000136 0.000066 -0.000114 4 H 0.000733 -0.000301 -0.000174 0.000040 0.000003 0.000001 5 C -0.002997 0.009315 -0.001621 -0.002794 0.000711 0.000619 6 H -0.000311 0.002753 -0.002276 -0.000308 -0.000526 0.001435 7 C 0.009454 -0.001153 0.000881 -0.018788 0.004074 -0.001810 8 H -0.001153 0.000073 -0.004074 -0.000552 0.001854 -0.000977 9 C 0.000881 -0.004074 0.004729 0.004134 -0.002913 0.001495 10 H -0.018788 -0.000552 0.004134 0.014983 -0.005645 0.002458 11 H 0.004074 0.001854 -0.002913 -0.005645 0.002857 0.000247 12 C -0.001810 -0.000977 0.001495 0.002458 0.000247 -0.003148 13 H 0.000937 -0.000339 0.000050 0.000392 0.000196 0.000168 14 H -0.000209 -0.000019 0.000017 -0.000932 0.000302 -0.000101 15 H 0.000458 -0.000029 -0.000082 0.000294 0.000427 -0.000972 16 O -0.007686 -0.000366 0.003261 0.001047 -0.000231 -0.000487 17 O 0.005544 0.004520 -0.002032 -0.000900 -0.000029 0.000582 18 H 0.005498 -0.001077 -0.003223 -0.000452 -0.000032 -0.000350 19 O -0.006745 -0.002439 0.002902 0.011206 -0.002017 0.001518 20 O -0.007291 0.001489 0.002760 -0.001334 0.000360 -0.000084 13 14 15 16 17 18 1 C -0.000458 0.000147 -0.000330 -0.009127 0.004949 -0.003212 2 H -0.000034 0.000039 -0.000037 0.000498 -0.001075 -0.000347 3 H 0.000006 0.000010 -0.000039 0.000159 0.000464 -0.000067 4 H -0.000065 0.000013 -0.000021 -0.000597 0.000106 -0.000292 5 C -0.000068 -0.000048 0.000617 -0.001248 0.000557 0.000755 6 H -0.000039 -0.000015 0.000392 0.005229 -0.000978 -0.000168 7 C 0.000937 -0.000209 0.000458 -0.007686 0.005544 0.005498 8 H -0.000339 -0.000019 -0.000029 -0.000366 0.004520 -0.001077 9 C 0.000050 0.000017 -0.000082 0.003261 -0.002032 -0.003223 10 H 0.000392 -0.000932 0.000294 0.001047 -0.000900 -0.000452 11 H 0.000196 0.000302 0.000427 -0.000231 -0.000029 -0.000032 12 C 0.000168 -0.000101 -0.000972 -0.000487 0.000582 -0.000350 13 H 0.000143 0.000032 -0.000790 0.000151 -0.000011 -0.000092 14 H 0.000032 0.001443 -0.000479 -0.000120 0.000070 0.000012 15 H -0.000790 -0.000479 0.000735 0.000400 -0.000169 0.000002 16 O 0.000151 -0.000120 0.000400 0.261666 -0.070430 -0.005384 17 O -0.000011 0.000070 -0.000169 -0.070430 0.445623 0.026655 18 H -0.000092 0.000012 0.000002 -0.005384 0.026655 -0.109627 19 O -0.000252 -0.000083 -0.000751 -0.027930 0.022116 -0.003447 20 O 0.000061 -0.000025 0.000358 0.026107 -0.073470 0.021546 19 20 1 C 0.001480 0.000212 2 H -0.000057 -0.000394 3 H -0.000037 -0.000034 4 H 0.000125 0.000108 5 C -0.012220 0.013665 6 H -0.000301 -0.000045 7 C -0.006745 -0.007291 8 H -0.002439 0.001489 9 C 0.002902 0.002760 10 H 0.011206 -0.001334 11 H -0.002017 0.000360 12 C 0.001518 -0.000084 13 H -0.000252 0.000061 14 H -0.000083 -0.000025 15 H -0.000751 0.000358 16 O -0.027930 0.026107 17 O 0.022116 -0.073470 18 H -0.003447 0.021546 19 O 0.262097 -0.070485 20 O -0.070485 0.450078 Mulliken charges and spin densities: 1 2 1 C -1.101333 -0.005457 2 H 0.276330 -0.000995 3 H 0.311998 0.000742 4 H 0.220604 0.000664 5 C 0.401636 0.002664 6 H 0.382829 0.004601 7 C 0.617474 -0.012247 8 H 0.441766 0.004674 9 C -0.529816 0.000519 10 H 0.203207 0.002560 11 H 0.272950 0.000265 12 C -0.977284 0.000026 13 H 0.302337 -0.000015 14 H 0.249851 0.000056 15 H 0.271800 -0.000018 16 O -0.406750 0.174913 17 O -0.426053 0.362092 18 H 0.332218 -0.073305 19 O -0.409920 0.174680 20 O -0.433843 0.363581 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.292401 -0.005046 5 C 0.784465 0.007265 7 C 1.059240 -0.007573 9 C -0.053659 0.003344 12 C -0.153297 0.000050 16 O -0.406750 0.174913 17 O -0.426053 0.362092 19 O -0.409920 0.174680 20 O -0.101625 0.290275 APT charges: 1 1 C -2.203735 2 H 0.545594 3 H 0.572301 4 H 0.805609 5 C 0.220473 6 H 0.613843 7 C -0.250209 8 H 0.635655 9 C -1.113849 10 H 0.674093 11 H 0.602851 12 C -2.096555 13 H 0.416770 14 H 1.053763 15 H 0.410350 16 O -0.200698 17 O -0.559508 18 H 0.581893 19 O -0.141250 20 O -0.567390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.280231 5 C 0.834316 7 C 0.385446 9 C 0.163095 12 C -0.215672 16 O -0.200698 17 O -0.559508 19 O -0.141250 20 O 0.014503 Electronic spatial extent (au): = 1282.0568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0095 Y= 3.0705 Z= -1.3419 Tot= 4.5040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5960 YY= -56.4325 ZZ= -54.7064 XY= 0.5661 XZ= -1.3539 YZ= 0.2876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6844 YY= -0.5209 ZZ= 1.2052 XY= 0.5661 XZ= -1.3539 YZ= 0.2876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4085 YYY= 4.4411 ZZZ= 0.5434 XYY= 5.5609 XXY= -5.1706 XXZ= -4.3718 XZZ= 2.5792 YZZ= -2.6109 YYZ= 2.0158 XYZ= -0.1097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -897.0203 YYYY= -557.8321 ZZZZ= -194.9838 XXXY= -6.7066 XXXZ= -0.3805 YYYX= 4.6323 YYYZ= 3.3070 ZZZX= 2.1265 ZZZY= 4.8761 XXYY= -231.5002 XXZZ= -182.3613 YYZZ= -120.9328 XXYZ= 2.6072 YYXZ= 3.6262 ZZXY= -1.2204 N-N= 5.165769619566D+02 E-N=-2.199447092180D+03 KE= 4.946381191003D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.726 6.794 106.059 -0.433 9.956 87.086 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00214 -2.41093 -0.86028 -0.80420 2 H(1) 0.00014 0.61715 0.22022 0.20586 3 H(1) 0.00009 0.41198 0.14700 0.13742 4 H(1) 0.00045 2.02416 0.72227 0.67519 5 C(13) 0.00178 2.00350 0.71490 0.66830 6 H(1) -0.00036 -1.62221 -0.57884 -0.54111 7 C(13) -0.00078 -0.87553 -0.31241 -0.29205 8 H(1) -0.00005 -0.23963 -0.08551 -0.07993 9 C(13) -0.00012 -0.13858 -0.04945 -0.04623 10 H(1) 0.00017 0.75652 0.26995 0.25235 11 H(1) 0.00019 0.85737 0.30593 0.28599 12 C(13) -0.00017 -0.19349 -0.06904 -0.06454 13 H(1) 0.00000 -0.00604 -0.00215 -0.00201 14 H(1) 0.00002 0.08748 0.03121 0.02918 15 H(1) -0.00001 -0.04879 -0.01741 -0.01627 16 O(17) 0.02685 -16.27645 -5.80784 -5.42924 17 O(17) -0.01006 6.09884 2.17622 2.03436 18 H(1) -0.02603 -116.35996 -41.52013 -38.81351 19 O(17) 0.02601 -15.76491 -5.62531 -5.25861 20 O(17) -0.00755 4.57610 1.63287 1.52642 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004092 0.002458 0.001634 2 Atom -0.003196 0.003163 0.000033 3 Atom -0.000372 0.001755 -0.001384 4 Atom -0.002694 0.005834 -0.003140 5 Atom -0.002473 0.006065 -0.003592 6 Atom 0.004753 0.001591 -0.006345 7 Atom 0.001145 0.001393 -0.002538 8 Atom -0.002984 0.000972 0.002012 9 Atom 0.002890 0.000627 -0.003517 10 Atom 0.003576 -0.002196 -0.001380 11 Atom 0.001052 0.000181 -0.001233 12 Atom 0.003196 -0.001082 -0.002114 13 Atom 0.001760 -0.000431 -0.001329 14 Atom 0.001844 -0.000741 -0.001102 15 Atom 0.004086 -0.002486 -0.001600 16 Atom -0.088478 0.569533 -0.481055 17 Atom -0.111041 0.907452 -0.796411 18 Atom 0.013472 0.065151 -0.078623 19 Atom 0.075360 -0.169446 0.094086 20 Atom 0.161153 -0.109819 -0.051334 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003549 0.001645 -0.004176 2 Atom -0.001886 0.001312 -0.005428 3 Atom -0.002082 0.000854 -0.001540 4 Atom -0.001118 0.000256 -0.001105 5 Atom -0.003045 0.006684 0.002451 6 Atom -0.005916 -0.002359 0.002951 7 Atom -0.004919 0.005269 -0.003827 8 Atom -0.001680 0.005177 -0.007464 9 Atom -0.005274 0.002068 -0.000840 10 Atom -0.001896 0.003422 -0.000856 11 Atom -0.002024 0.001304 -0.001042 12 Atom -0.001930 -0.000937 0.000620 13 Atom -0.001820 -0.001168 0.000875 14 Atom -0.000904 -0.000273 0.000144 15 Atom -0.000892 -0.002777 0.000716 16 Atom 0.621049 -0.040528 -0.124436 17 Atom 1.115746 -0.129636 -0.206483 18 Atom 0.122473 0.024671 0.044727 19 Atom 0.416412 0.598606 0.397878 20 Atom 0.848798 0.878519 0.749120 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -0.758 -0.271 -0.253 0.9094 0.4146 0.0322 1 C(13) Bbb -0.0018 -0.243 -0.087 -0.081 -0.2763 0.5446 0.7918 Bcc 0.0075 1.002 0.357 0.334 -0.3107 0.7290 -0.6099 Baa -0.0041 -2.171 -0.775 -0.724 0.2058 0.6212 0.7562 2 H(1) Bbb -0.0037 -1.953 -0.697 -0.651 0.9568 0.0347 -0.2888 Bcc 0.0077 4.124 1.472 1.376 -0.2056 0.7829 -0.5872 Baa -0.0020 -1.074 -0.383 -0.358 -0.0056 0.3756 0.9268 3 H(1) Bbb -0.0016 -0.871 -0.311 -0.290 0.8724 0.4548 -0.1791 Bcc 0.0036 1.945 0.694 0.649 -0.4887 0.8075 -0.3303 Baa -0.0033 -1.763 -0.629 -0.588 -0.2463 0.0865 0.9653 4 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.9606 0.1538 0.2314 Bcc 0.0061 3.263 1.164 1.088 -0.1284 0.9843 -0.1210 Baa -0.0106 -1.427 -0.509 -0.476 -0.6662 -0.2258 0.7108 5 C(13) Bbb 0.0036 0.480 0.171 0.160 0.6946 0.1590 0.7016 Bcc 0.0071 0.947 0.338 0.316 -0.2714 0.9611 0.0509 Baa -0.0073 -3.916 -1.397 -1.306 0.0474 -0.2849 0.9574 6 H(1) Bbb -0.0028 -1.482 -0.529 -0.494 0.6426 0.7425 0.1892 Bcc 0.0101 5.398 1.926 1.801 0.7647 -0.6062 -0.2183 Baa -0.0063 -0.845 -0.301 -0.282 -0.5478 0.0647 0.8341 7 C(13) Bbb -0.0033 -0.444 -0.159 -0.148 0.5344 0.7942 0.2894 Bcc 0.0096 1.289 0.460 0.430 0.6437 -0.6043 0.4696 Baa -0.0076 -4.080 -1.456 -1.361 -0.5756 0.4683 0.6704 8 H(1) Bbb -0.0031 -1.673 -0.597 -0.558 0.7419 0.6438 0.1873 Bcc 0.0108 5.753 2.053 1.919 0.3439 -0.6052 0.7180 Baa -0.0044 -0.595 -0.212 -0.198 -0.5018 -0.3953 0.7694 9 C(13) Bbb -0.0031 -0.420 -0.150 -0.140 0.3932 0.6880 0.6099 Bcc 0.0076 1.015 0.362 0.339 0.7704 -0.6086 0.1899 Baa -0.0031 -1.680 -0.599 -0.560 -0.4908 -0.2184 0.8435 10 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.1151 0.9433 0.3112 Bcc 0.0059 3.126 1.115 1.043 0.8637 -0.2498 0.4378 Baa -0.0018 -0.986 -0.352 -0.329 -0.2818 0.2008 0.9382 11 H(1) Bbb -0.0015 -0.776 -0.277 -0.259 0.6221 0.7827 0.0193 Bcc 0.0033 1.761 0.629 0.588 0.7305 -0.5891 0.3454 Baa -0.0024 -0.323 -0.115 -0.108 0.0106 -0.4118 0.9112 12 C(13) Bbb -0.0017 -0.232 -0.083 -0.077 0.3993 0.8372 0.3737 Bcc 0.0041 0.554 0.198 0.185 0.9167 -0.3599 -0.1733 Baa -0.0019 -0.995 -0.355 -0.332 0.0382 -0.4847 0.8738 13 H(1) Bbb -0.0014 -0.738 -0.263 -0.246 0.5654 0.7315 0.3811 Bcc 0.0032 1.733 0.618 0.578 0.8239 -0.4795 -0.3020 Baa -0.0012 -0.616 -0.220 -0.205 -0.0369 -0.3994 0.9160 14 H(1) Bbb -0.0010 -0.535 -0.191 -0.178 0.3125 0.8661 0.3902 Bcc 0.0022 1.151 0.411 0.384 0.9492 -0.3007 -0.0929 Baa -0.0030 -1.607 -0.573 -0.536 0.2049 -0.6494 0.7323 15 H(1) Bbb -0.0024 -1.259 -0.449 -0.420 0.3473 0.7478 0.5659 Bcc 0.0054 2.865 1.022 0.956 0.9151 -0.1384 -0.3788 Baa -0.5103 36.925 13.176 12.317 -0.4082 0.3327 0.8501 16 O(17) Bbb -0.4444 32.154 11.473 10.726 0.7557 -0.3992 0.5192 Bcc 0.9547 -69.079 -24.649 -23.042 0.5121 0.8544 -0.0885 Baa -0.8291 59.991 21.406 20.011 0.7876 -0.5411 -0.2948 17 O(17) Bbb -0.8199 59.328 21.170 19.790 0.3005 -0.0805 0.9504 Bcc 1.6490 -119.319 -42.576 -39.800 0.5380 0.8371 -0.0992 Baa -0.0962 -51.320 -18.312 -17.119 0.4148 -0.5216 0.7456 18 H(1) Bbb -0.0783 -41.774 -14.906 -13.934 0.6729 -0.3758 -0.6372 Bcc 0.1745 93.095 33.218 31.053 0.6125 0.7660 0.1951 Baa -0.5182 37.497 13.380 12.508 0.7667 -0.2331 -0.5981 19 O(17) Bbb -0.4552 32.939 11.754 10.987 -0.1216 0.8621 -0.4919 Bcc 0.9734 -70.436 -25.133 -23.495 0.6303 0.4499 0.6327 Baa -0.8339 60.339 21.531 20.127 -0.6643 0.7468 0.0309 20 O(17) Bbb -0.8290 59.982 21.403 20.008 -0.4006 -0.3906 0.8288 Bcc 1.6628 -120.322 -42.934 -40.135 0.6310 0.5382 0.5586 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000687077 -0.000776289 0.000425926 2 1 -0.002502091 0.000280906 0.002656426 3 1 0.002660728 -0.002359032 0.001698418 4 1 -0.002010409 -0.002980967 -0.002037657 5 6 0.005287699 -0.002770890 0.001758830 6 1 0.001135244 -0.000793056 -0.002878406 7 6 0.000314729 -0.005666313 0.003463570 8 1 -0.000971110 0.000905540 0.002754917 9 6 0.000918768 0.000432027 0.000245295 10 1 0.001612648 0.002737954 0.002624992 11 1 0.000986905 -0.003221447 0.002122777 12 6 0.000546283 0.000024519 -0.000501723 13 1 -0.000532903 -0.002735873 -0.002780214 14 1 0.004239620 -0.000328298 0.000474397 15 1 -0.000136059 0.003313244 -0.002148671 16 8 0.004010001 -0.005429943 -0.016307757 17 8 -0.016230982 0.003546938 0.010111240 18 1 -0.001832167 0.000935160 0.000248184 19 8 0.012808982 0.000370174 -0.010381189 20 8 -0.009618809 0.014515649 0.008450644 ------------------------------------------------------------------- Cartesian Forces: Max 0.016307757 RMS 0.005122392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019433141 RMS 0.003813787 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16013 0.00114 0.00141 0.00212 0.00258 Eigenvalues --- 0.00352 0.02085 0.03320 0.03439 0.03633 Eigenvalues --- 0.03793 0.04114 0.04372 0.04432 0.04443 Eigenvalues --- 0.04571 0.04812 0.05564 0.06495 0.07128 Eigenvalues --- 0.07708 0.08526 0.10203 0.11245 0.12040 Eigenvalues --- 0.12250 0.13148 0.14173 0.14553 0.15942 Eigenvalues --- 0.16082 0.17068 0.20022 0.21158 0.21540 Eigenvalues --- 0.22891 0.23443 0.24376 0.25556 0.27636 Eigenvalues --- 0.28224 0.29849 0.30936 0.32218 0.32850 Eigenvalues --- 0.33010 0.33062 0.33114 0.33308 0.33493 Eigenvalues --- 0.33636 0.33834 0.33872 0.39918 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.65039 -0.65014 -0.24654 0.24117 -0.07475 R10 D46 D43 A32 A8 1 0.07165 -0.06438 -0.05642 -0.05336 -0.03757 RFO step: Lambda0=3.115939006D-07 Lambda=-4.40834564D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02483112 RMS(Int)= 0.00012754 Iteration 2 RMS(Cart)= 0.00013199 RMS(Int)= 0.00003156 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06842 -0.00358 0.00000 -0.01023 -0.01023 2.05819 R2 2.07219 -0.00387 0.00000 -0.01155 -0.01155 2.06065 R3 2.06855 -0.00411 0.00000 -0.01185 -0.01185 2.05670 R4 2.87569 -0.00683 0.00000 -0.01872 -0.01872 2.85697 R5 2.06804 -0.00311 0.00000 -0.00901 -0.00901 2.05903 R6 2.91115 -0.00772 0.00000 -0.01852 -0.01854 2.89261 R7 2.76685 -0.01058 0.00000 -0.03524 -0.03525 2.73160 R8 2.06760 -0.00298 0.00000 -0.00744 -0.00744 2.06015 R9 2.89517 -0.00751 0.00000 -0.02177 -0.02177 2.87340 R10 2.77109 -0.01049 0.00000 -0.03672 -0.03673 2.73436 R11 2.07252 -0.00411 0.00000 -0.01169 -0.01169 2.06084 R12 2.07674 -0.00394 0.00000 -0.01185 -0.01185 2.06489 R13 2.90174 -0.00637 0.00000 -0.01956 -0.01956 2.88217 R14 2.07103 -0.00389 0.00000 -0.01155 -0.01155 2.05947 R15 2.07038 -0.00427 0.00000 -0.01250 -0.01250 2.05788 R16 2.06859 -0.00392 0.00000 -0.01120 -0.01120 2.05738 R17 2.61491 -0.01943 0.00000 -0.05430 -0.05429 2.56062 R18 2.28163 -0.00703 0.00000 -0.02941 -0.02939 2.25225 R19 2.24875 -0.00746 0.00000 -0.02793 -0.02791 2.22084 R20 2.61234 -0.01928 0.00000 -0.05217 -0.05218 2.56017 A1 1.89684 0.00061 0.00000 0.00006 0.00003 1.89687 A2 1.89517 0.00068 0.00000 0.00418 0.00419 1.89935 A3 1.92984 -0.00077 0.00000 -0.00414 -0.00416 1.92569 A4 1.88808 0.00065 0.00000 0.00297 0.00298 1.89106 A5 1.92790 -0.00084 0.00000 -0.00633 -0.00635 1.92155 A6 1.92504 -0.00026 0.00000 0.00353 0.00354 1.92858 A7 1.93533 0.00046 0.00000 -0.00135 -0.00148 1.93385 A8 1.99555 -0.00130 0.00000 -0.01141 -0.01139 1.98416 A9 1.94113 0.00063 0.00000 0.01022 0.01022 1.95135 A10 1.91865 0.00005 0.00000 -0.00249 -0.00253 1.91612 A11 1.74771 0.00025 0.00000 0.01225 0.01224 1.75995 A12 1.90964 0.00014 0.00000 -0.00423 -0.00427 1.90537 A13 1.92877 0.00060 0.00000 -0.00517 -0.00520 1.92357 A14 2.01032 -0.00199 0.00000 -0.00912 -0.00909 2.00122 A15 1.87107 -0.00003 0.00000 -0.00283 -0.00286 1.86821 A16 1.91386 0.00051 0.00000 0.00003 -0.00008 1.91377 A17 1.85099 0.00014 0.00000 0.00643 0.00641 1.85740 A18 1.88097 0.00092 0.00000 0.01245 0.01247 1.89344 A19 1.86962 0.00060 0.00000 0.00400 0.00400 1.87362 A20 1.87868 0.00048 0.00000 -0.00070 -0.00071 1.87797 A21 2.02118 -0.00217 0.00000 -0.00844 -0.00845 2.01273 A22 1.85506 -0.00012 0.00000 0.00199 0.00199 1.85705 A23 1.90900 0.00076 0.00000 0.00262 0.00263 1.91163 A24 1.92258 0.00060 0.00000 0.00137 0.00135 1.92392 A25 1.96394 -0.00069 0.00000 -0.00329 -0.00329 1.96065 A26 1.91614 -0.00016 0.00000 0.00242 0.00242 1.91856 A27 1.94161 -0.00051 0.00000 -0.00262 -0.00262 1.93898 A28 1.87146 0.00048 0.00000 0.00111 0.00111 1.87257 A29 1.88491 0.00052 0.00000 0.00061 0.00060 1.88551 A30 1.88265 0.00046 0.00000 0.00209 0.00209 1.88474 A31 1.94621 -0.00301 0.00000 -0.00152 -0.00155 1.94466 A32 1.79667 0.00081 0.00000 0.00866 0.00870 1.80537 A33 2.82605 0.00007 0.00000 -0.01499 -0.01498 2.81106 A34 1.91934 -0.00257 0.00000 0.00152 0.00150 1.92084 A35 1.76594 0.00000 0.00000 0.00867 0.00866 1.77461 D1 3.03201 0.00064 0.00000 0.01237 0.01235 3.04436 D2 -1.07019 0.00006 0.00000 -0.00102 -0.00098 -1.07117 D3 1.10340 -0.00027 0.00000 -0.00731 -0.00736 1.09604 D4 -1.15079 0.00034 0.00000 0.00561 0.00561 -1.14517 D5 1.03020 -0.00024 0.00000 -0.00778 -0.00772 1.02248 D6 -3.07940 -0.00056 0.00000 -0.01406 -0.01410 -3.09349 D7 0.93557 0.00046 0.00000 0.00753 0.00752 0.94310 D8 3.11656 -0.00012 0.00000 -0.00585 -0.00581 3.11075 D9 -0.99304 -0.00045 0.00000 -0.01214 -0.01219 -1.00522 D10 0.66078 0.00006 0.00000 -0.00286 -0.00283 0.65795 D11 -1.51987 0.00042 0.00000 0.00857 0.00857 -1.51131 D12 2.67045 0.00052 0.00000 0.00051 0.00050 2.67095 D13 2.85056 -0.00029 0.00000 -0.01546 -0.01541 2.83515 D14 0.66991 0.00008 0.00000 -0.00403 -0.00401 0.66590 D15 -1.42295 0.00017 0.00000 -0.01208 -0.01208 -1.43503 D16 -1.52946 0.00009 0.00000 -0.00445 -0.00446 -1.53391 D17 2.57308 0.00046 0.00000 0.00698 0.00694 2.58002 D18 0.48021 0.00055 0.00000 -0.00108 -0.00113 0.47908 D19 -1.19637 0.00153 0.00000 0.01275 0.01281 -1.18356 D20 3.04036 0.00062 0.00000 0.00372 0.00367 3.04403 D21 1.02488 0.00040 0.00000 0.00224 0.00227 1.02715 D22 3.04382 0.00028 0.00000 -0.00455 -0.00451 3.03931 D23 1.05507 -0.00010 0.00000 -0.00845 -0.00841 1.04666 D24 -1.10455 0.00027 0.00000 -0.00374 -0.00371 -1.10826 D25 0.85543 0.00058 0.00000 0.00943 0.00944 0.86487 D26 -1.13332 0.00021 0.00000 0.00553 0.00554 -1.12778 D27 2.99025 0.00058 0.00000 0.01024 0.01024 3.00049 D28 -1.15196 -0.00035 0.00000 -0.00496 -0.00500 -1.15696 D29 -3.14071 -0.00073 0.00000 -0.00886 -0.00890 3.13357 D30 0.98285 -0.00036 0.00000 -0.00415 -0.00420 0.97865 D31 -1.64148 -0.00108 0.00000 0.00209 0.00212 -1.63935 D32 0.41949 -0.00033 0.00000 -0.00204 -0.00208 0.41741 D33 2.46805 0.00079 0.00000 0.00738 0.00741 2.47546 D34 1.12188 -0.00018 0.00000 0.00046 0.00047 1.12235 D35 -3.07849 -0.00014 0.00000 0.00138 0.00138 -3.07711 D36 -0.99592 0.00000 0.00000 0.00389 0.00389 -0.99203 D37 -3.04751 -0.00033 0.00000 0.00182 0.00182 -3.04569 D38 -0.96470 -0.00028 0.00000 0.00274 0.00274 -0.96196 D39 1.11788 -0.00014 0.00000 0.00525 0.00525 1.12313 D40 -1.01466 0.00031 0.00000 0.00656 0.00656 -1.00810 D41 1.06815 0.00036 0.00000 0.00748 0.00748 1.07562 D42 -3.13246 0.00050 0.00000 0.00999 0.00999 -3.12247 D43 -1.30366 -0.00010 0.00000 -0.00638 -0.00627 -1.30993 D44 0.30457 0.00026 0.00000 -0.01358 -0.01356 0.29101 D45 -0.03905 0.00050 0.00000 0.02007 0.02006 -0.01899 D46 1.03194 0.00058 0.00000 -0.00236 -0.00244 1.02950 Item Value Threshold Converged? Maximum Force 0.019433 0.000450 NO RMS Force 0.003814 0.000300 NO Maximum Displacement 0.078061 0.001800 NO RMS Displacement 0.024814 0.001200 NO Predicted change in Energy=-2.241185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705611 2.149697 -0.520326 2 1 0 1.391835 1.847477 -1.310267 3 1 0 -0.167092 2.618401 -0.976158 4 1 0 1.199337 2.885938 0.111112 5 6 0 0.283507 0.949559 0.296481 6 1 0 -0.324288 1.255147 1.147603 7 6 0 -0.458604 -0.115804 -0.514276 8 1 0 -0.022466 -0.203350 -1.509577 9 6 0 -1.958348 0.106041 -0.630879 10 1 0 -2.347319 -0.652150 -1.311425 11 1 0 -2.112562 1.069840 -1.122089 12 6 0 -2.729512 0.054780 0.683980 13 1 0 -2.442785 0.856827 1.363854 14 1 0 -3.796532 0.158572 0.492708 15 1 0 -2.570201 -0.893271 1.194991 16 8 0 1.406105 0.336874 0.970170 17 8 0 2.259018 -0.237924 0.087999 18 1 0 1.687954 -1.230286 -0.243029 19 8 0 -0.232269 -1.384057 0.144509 20 8 0 0.829304 -2.014418 -0.413291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089150 0.000000 3 H 1.090449 1.770934 0.000000 4 H 1.088361 1.770812 1.766596 0.000000 5 C 1.511846 2.148555 2.146552 2.150040 0.000000 6 H 2.154739 3.055661 2.528544 2.460737 1.089591 7 C 2.547142 2.812863 2.788224 3.485733 1.530704 8 H 2.654344 2.499172 2.875366 3.696368 2.164408 9 C 3.359380 3.836390 3.104798 4.271926 2.568547 10 H 4.218599 4.497712 3.944908 5.207730 3.474490 11 H 3.077387 3.594569 2.490821 3.973370 2.787105 12 C 4.199893 4.916939 3.986754 4.876421 3.166870 13 H 3.890251 4.778768 3.709121 4.353356 2.929258 14 H 5.025943 5.746500 4.623976 5.704633 4.160634 15 H 4.788832 5.430078 4.777097 5.446708 3.513828 16 O 2.449203 2.735419 3.386519 2.697862 1.445498 17 O 2.912708 2.656323 3.895771 3.298783 2.314352 18 H 3.530747 3.270979 4.334866 4.160223 2.648634 19 O 3.716052 3.898320 4.156899 4.503717 2.394761 20 O 4.167327 4.004403 4.772068 4.942207 3.096260 6 7 8 9 10 6 H 0.000000 7 C 2.158562 0.000000 8 H 3.046132 1.090186 0.000000 9 C 2.674621 1.520540 2.148365 0.000000 10 H 3.711773 2.119047 2.376054 1.090548 0.000000 11 H 2.895473 2.123856 2.477834 1.092694 1.748202 12 C 2.727807 2.573313 3.493769 1.525181 2.151154 13 H 2.166438 2.900062 3.903656 2.185709 3.072987 14 H 3.699708 3.497293 4.287623 2.155024 2.452016 15 H 3.108387 2.825754 3.779105 2.169514 2.527832 16 O 1.966969 2.426033 2.912354 3.733120 4.502448 17 O 3.166307 2.786238 2.785429 4.292001 4.832010 18 H 3.487170 2.433794 2.363107 3.902782 4.214159 19 O 2.824901 1.446959 2.043059 2.408519 2.669994 20 O 3.802266 2.296441 2.281956 3.509229 3.571184 11 12 13 14 15 11 H 0.000000 12 C 2.161680 0.000000 13 H 2.516811 1.089826 0.000000 14 H 2.504742 1.088985 1.754732 0.000000 15 H 3.071172 1.088721 1.762836 1.761665 0.000000 16 O 4.158822 4.155094 3.903754 5.227541 4.168310 17 O 4.720728 5.032525 4.993320 6.081997 4.997626 18 H 4.528492 4.693053 4.899093 5.705244 4.507034 19 O 3.340865 2.932150 3.375610 3.899348 2.609656 20 O 4.320835 4.260370 4.702006 5.190479 3.924305 16 17 18 19 20 16 O 0.000000 17 O 1.355021 0.000000 18 H 2.001819 1.191837 0.000000 19 O 2.515470 2.742869 1.964965 0.000000 20 O 2.788411 2.334803 1.175216 1.354782 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696480 2.152124 -0.519395 2 1 0 1.382768 1.855113 -1.311254 3 1 0 -0.179992 2.616261 -0.972664 4 1 0 1.187186 2.890403 0.112017 5 6 0 0.283312 0.948341 0.296617 6 1 0 -0.324436 1.249101 1.149491 7 6 0 -0.454205 -0.120281 -0.514042 8 1 0 -0.019723 -0.203822 -1.510412 9 6 0 -1.955494 0.092786 -0.627073 10 1 0 -2.341425 -0.666749 -1.307852 11 1 0 -2.116516 1.056341 -1.116575 12 6 0 -2.723472 0.035077 0.689382 13 1 0 -2.440046 0.837858 1.369774 14 1 0 -3.791505 0.132778 0.500576 15 1 0 -2.557403 -0.912728 1.198697 16 8 0 1.411005 0.341407 0.966995 17 8 0 2.265403 -0.227053 0.082156 18 1 0 1.699539 -1.222332 -0.249043 19 8 0 -0.218885 -1.388090 0.142444 20 8 0 0.845206 -2.011327 -0.418556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1199270 1.3956563 1.0051408 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.6395137528 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.6272038351 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001006 -0.000356 -0.003090 Ang= -0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7581 S= 0.5040 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831912338 A.U. after 19 cycles NFock= 19 Conv=0.33D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060131 0.000097049 -0.000052183 2 1 -0.000002291 -0.000002499 -0.000010314 3 1 -0.000003350 -0.000026761 -0.000030654 4 1 -0.000013386 0.000028328 0.000013313 5 6 -0.000217580 0.000287043 0.000098544 6 1 0.000008349 0.000073984 -0.000092913 7 6 -0.000181418 0.000156163 -0.000150741 8 1 -0.000013897 0.000091432 -0.000016025 9 6 -0.000104779 0.000031398 -0.000097128 10 1 -0.000024903 0.000000948 -0.000020871 11 1 0.000033620 0.000028806 0.000038718 12 6 -0.000096894 -0.000011637 0.000048613 13 1 -0.000059414 0.000003648 0.000001056 14 1 -0.000027913 -0.000028151 -0.000004537 15 1 0.000039710 0.000001399 0.000026836 16 8 -0.000657396 0.000443325 0.001055923 17 8 0.001207635 -0.000582541 -0.000712789 18 1 0.000010646 0.000052676 -0.000407348 19 8 -0.001022728 0.000335336 0.000668487 20 8 0.001065859 -0.000979947 -0.000355989 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207635 RMS 0.000373119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001587944 RMS 0.000243445 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.16013 0.00110 0.00117 0.00207 0.00253 Eigenvalues --- 0.00353 0.02085 0.03318 0.03440 0.03633 Eigenvalues --- 0.03793 0.04076 0.04370 0.04420 0.04436 Eigenvalues --- 0.04571 0.04813 0.05566 0.06495 0.07127 Eigenvalues --- 0.07707 0.08538 0.10204 0.11250 0.12040 Eigenvalues --- 0.12249 0.13148 0.14173 0.14562 0.15946 Eigenvalues --- 0.16090 0.17068 0.20039 0.21192 0.21550 Eigenvalues --- 0.22893 0.23443 0.24375 0.25559 0.27762 Eigenvalues --- 0.28433 0.29870 0.30976 0.32218 0.32850 Eigenvalues --- 0.33009 0.33059 0.33110 0.33310 0.33507 Eigenvalues --- 0.33674 0.33826 0.33866 0.41887 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.65034 -0.65008 -0.24679 0.24163 -0.07458 R10 D46 D43 A32 A8 1 0.07161 -0.06421 -0.05643 -0.05272 -0.03755 RFO step: Lambda0=2.067757632D-10 Lambda=-3.14237357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00913819 RMS(Int)= 0.00007969 Iteration 2 RMS(Cart)= 0.00008431 RMS(Int)= 0.00003787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00001 0.00000 -0.00009 -0.00009 2.05810 R2 2.06065 0.00000 0.00000 0.00004 0.00004 2.06069 R3 2.05670 0.00002 0.00000 -0.00005 -0.00005 2.05666 R4 2.85697 0.00013 0.00000 0.00039 0.00039 2.85737 R5 2.05903 -0.00006 0.00000 -0.00014 -0.00014 2.05889 R6 2.89261 0.00027 0.00000 0.00161 0.00163 2.89424 R7 2.73160 0.00050 0.00000 0.00063 0.00063 2.73223 R8 2.06015 0.00000 0.00000 0.00010 0.00010 2.06026 R9 2.87340 0.00024 0.00000 0.00058 0.00058 2.87399 R10 2.73436 0.00048 0.00000 0.00068 0.00070 2.73506 R11 2.06084 0.00002 0.00000 -0.00005 -0.00005 2.06079 R12 2.06489 0.00000 0.00000 0.00001 0.00001 2.06490 R13 2.88217 0.00013 0.00000 0.00044 0.00044 2.88262 R14 2.05947 -0.00001 0.00000 -0.00004 -0.00004 2.05943 R15 2.05788 0.00003 0.00000 0.00001 0.00001 2.05789 R16 2.05738 0.00002 0.00000 -0.00004 -0.00004 2.05734 R17 2.56062 0.00159 0.00000 0.00460 0.00459 2.56521 R18 2.25225 0.00024 0.00000 0.00061 0.00058 2.25283 R19 2.22084 0.00021 0.00000 -0.00021 -0.00023 2.22060 R20 2.56017 0.00154 0.00000 0.00402 0.00403 2.56419 A1 1.89687 -0.00001 0.00000 -0.00048 -0.00048 1.89639 A2 1.89935 0.00001 0.00000 0.00052 0.00052 1.89987 A3 1.92569 0.00000 0.00000 -0.00035 -0.00035 1.92534 A4 1.89106 0.00001 0.00000 0.00023 0.00023 1.89130 A5 1.92155 -0.00002 0.00000 -0.00067 -0.00067 1.92088 A6 1.92858 0.00001 0.00000 0.00075 0.00075 1.92933 A7 1.93385 -0.00003 0.00000 -0.00063 -0.00063 1.93322 A8 1.98416 -0.00004 0.00000 -0.00102 -0.00104 1.98313 A9 1.95135 0.00003 0.00000 0.00072 0.00073 1.95208 A10 1.91612 0.00004 0.00000 0.00001 0.00003 1.91615 A11 1.75995 0.00002 0.00000 0.00082 0.00082 1.76077 A12 1.90537 -0.00002 0.00000 0.00031 0.00031 1.90568 A13 1.92357 -0.00011 0.00000 -0.00095 -0.00098 1.92259 A14 2.00122 0.00018 0.00000 -0.00026 -0.00025 2.00097 A15 1.86821 -0.00004 0.00000 0.00140 0.00142 1.86963 A16 1.91377 -0.00006 0.00000 -0.00067 -0.00066 1.91311 A17 1.85740 0.00004 0.00000 0.00097 0.00097 1.85837 A18 1.89344 -0.00002 0.00000 -0.00032 -0.00033 1.89311 A19 1.87362 -0.00007 0.00000 0.00041 0.00041 1.87403 A20 1.87797 -0.00006 0.00000 -0.00067 -0.00067 1.87730 A21 2.01273 0.00020 0.00000 0.00011 0.00011 2.01284 A22 1.85705 0.00004 0.00000 0.00042 0.00042 1.85746 A23 1.91163 -0.00008 0.00000 0.00002 0.00002 1.91166 A24 1.92392 -0.00004 0.00000 -0.00025 -0.00025 1.92367 A25 1.96065 0.00006 0.00000 0.00000 0.00000 1.96065 A26 1.91856 -0.00001 0.00000 -0.00017 -0.00017 1.91839 A27 1.93898 -0.00002 0.00000 0.00001 0.00001 1.93899 A28 1.87257 -0.00002 0.00000 0.00013 0.00013 1.87270 A29 1.88551 -0.00002 0.00000 -0.00002 -0.00002 1.88549 A30 1.88474 0.00001 0.00000 0.00007 0.00007 1.88481 A31 1.94466 0.00027 0.00000 0.00024 0.00019 1.94485 A32 1.80537 -0.00004 0.00000 0.00065 0.00044 1.80581 A33 2.81106 -0.00008 0.00000 0.00239 0.00218 2.81324 A34 1.92084 0.00025 0.00000 0.00062 0.00057 1.92141 A35 1.77461 0.00005 0.00000 0.00027 0.00008 1.77469 D1 3.04436 0.00001 0.00000 -0.00692 -0.00692 3.03744 D2 -1.07117 0.00001 0.00000 -0.00817 -0.00816 -1.07933 D3 1.09604 -0.00002 0.00000 -0.00796 -0.00797 1.08808 D4 -1.14517 -0.00001 0.00000 -0.00816 -0.00817 -1.15334 D5 1.02248 -0.00001 0.00000 -0.00941 -0.00940 1.01308 D6 -3.09349 -0.00004 0.00000 -0.00920 -0.00921 -3.10270 D7 0.94310 -0.00001 0.00000 -0.00783 -0.00783 0.93527 D8 3.11075 -0.00001 0.00000 -0.00907 -0.00906 3.10168 D9 -1.00522 -0.00003 0.00000 -0.00887 -0.00887 -1.01410 D10 0.65795 -0.00002 0.00000 -0.01017 -0.01017 0.64777 D11 -1.51131 0.00001 0.00000 -0.00831 -0.00832 -1.51962 D12 2.67095 -0.00004 0.00000 -0.00874 -0.00875 2.66220 D13 2.83515 -0.00005 0.00000 -0.01174 -0.01175 2.82341 D14 0.66590 -0.00002 0.00000 -0.00989 -0.00989 0.65601 D15 -1.43503 -0.00008 0.00000 -0.01031 -0.01032 -1.44536 D16 -1.53391 -0.00002 0.00000 -0.01062 -0.01061 -1.54453 D17 2.58002 0.00001 0.00000 -0.00876 -0.00876 2.57126 D18 0.47908 -0.00005 0.00000 -0.00919 -0.00919 0.46990 D19 -1.18356 -0.00001 0.00000 0.00839 0.00836 -1.17520 D20 3.04403 0.00000 0.00000 0.00835 0.00832 3.05235 D21 1.02715 -0.00005 0.00000 0.00783 0.00778 1.03493 D22 3.03931 -0.00006 0.00000 -0.00773 -0.00775 3.03156 D23 1.04666 -0.00004 0.00000 -0.00809 -0.00811 1.03855 D24 -1.10826 -0.00008 0.00000 -0.00732 -0.00733 -1.11560 D25 0.86487 0.00000 0.00000 -0.00573 -0.00573 0.85914 D26 -1.12778 0.00002 0.00000 -0.00609 -0.00609 -1.13387 D27 3.00049 -0.00002 0.00000 -0.00532 -0.00532 2.99517 D28 -1.15696 -0.00001 0.00000 -0.00635 -0.00634 -1.16330 D29 3.13357 0.00001 0.00000 -0.00671 -0.00670 3.12688 D30 0.97865 -0.00003 0.00000 -0.00594 -0.00592 0.97273 D31 -1.63935 0.00010 0.00000 0.00545 0.00550 -1.63386 D32 0.41741 -0.00003 0.00000 0.00552 0.00556 0.42297 D33 2.47546 -0.00009 0.00000 0.00510 0.00513 2.48059 D34 1.12235 0.00004 0.00000 0.01101 0.01101 1.13335 D35 -3.07711 0.00004 0.00000 0.01105 0.01105 -3.06606 D36 -0.99203 0.00003 0.00000 0.01103 0.01103 -0.98100 D37 -3.04569 0.00003 0.00000 0.01164 0.01164 -3.03405 D38 -0.96196 0.00003 0.00000 0.01169 0.01169 -0.95028 D39 1.12313 0.00003 0.00000 0.01166 0.01166 1.13479 D40 -1.00810 0.00001 0.00000 0.01201 0.01201 -0.99609 D41 1.07562 0.00001 0.00000 0.01206 0.01206 1.08768 D42 -3.12247 0.00000 0.00000 0.01204 0.01204 -3.11044 D43 -1.30993 -0.00003 0.00000 0.01083 0.01087 -1.29906 D44 0.29101 -0.00008 0.00000 -0.06819 -0.06819 0.22282 D45 -0.01899 0.00005 0.00000 0.06338 0.06338 0.04440 D46 1.02950 -0.00007 0.00000 -0.00804 -0.00801 1.02150 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.031969 0.001800 NO RMS Displacement 0.009177 0.001200 NO Predicted change in Energy=-1.590753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713487 2.146929 -0.524783 2 1 0 1.407412 1.839063 -1.305698 3 1 0 -0.154882 2.611434 -0.993075 4 1 0 1.200321 2.888165 0.106117 5 6 0 0.283049 0.952114 0.295855 6 1 0 -0.327218 1.264674 1.142573 7 6 0 -0.461363 -0.113099 -0.514620 8 1 0 -0.027576 -0.198121 -1.511229 9 6 0 -1.961515 0.109706 -0.628123 10 1 0 -2.351457 -0.642654 -1.314520 11 1 0 -2.115450 1.077796 -1.110919 12 6 0 -2.731736 0.048123 0.687117 13 1 0 -2.452341 0.851276 1.368704 14 1 0 -3.799741 0.142210 0.496316 15 1 0 -2.563233 -0.899514 1.195899 16 8 0 1.400082 0.336569 0.976865 17 8 0 2.260739 -0.238345 0.098561 18 1 0 1.686077 -1.223385 -0.248817 19 8 0 -0.234853 -1.383180 0.141392 20 8 0 0.830890 -2.011868 -0.415524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089101 0.000000 3 H 1.090470 1.770608 0.000000 4 H 1.088336 1.771080 1.766742 0.000000 5 C 1.512054 2.148452 2.146268 2.150740 0.000000 6 H 2.154418 3.054979 2.530703 2.458321 1.089518 7 C 2.547176 2.815859 2.783152 3.486273 1.531568 8 H 2.649813 2.500311 2.859771 3.694415 2.164505 9 C 3.364014 3.847006 3.107372 4.272722 2.569330 10 H 4.218926 4.504231 3.939208 5.205768 3.475228 11 H 3.080500 3.609435 2.491939 3.968998 2.783451 12 C 4.212273 4.930652 4.004221 4.885127 3.171626 13 H 3.909792 4.798525 3.735569 4.368637 2.939988 14 H 5.042893 5.765502 4.647618 5.717792 4.167170 15 H 4.793584 5.433582 4.787329 5.449631 3.512823 16 O 2.450258 2.732698 3.387269 2.703470 1.445833 17 O 2.910684 2.648724 3.892061 3.301456 2.316760 18 H 3.518679 3.251652 4.318435 4.155332 2.645364 19 O 3.715482 3.895376 4.153354 4.506147 2.397015 20 O 4.161888 3.994303 4.762377 4.941550 3.096995 6 7 8 9 10 6 H 0.000000 7 C 2.159292 0.000000 8 H 3.045031 1.090242 0.000000 9 C 2.672123 1.520849 2.148198 0.000000 10 H 3.711165 2.119604 2.374179 1.090522 0.000000 11 H 2.882867 2.123630 2.479401 1.092696 1.748456 12 C 2.732973 2.573861 3.493686 1.525415 2.151356 13 H 2.176737 2.905327 3.908290 2.185899 3.072733 14 H 3.706210 3.497420 4.286641 2.155109 2.447992 15 H 3.112284 2.821733 3.774923 2.169711 2.532395 16 O 1.967842 2.427284 2.917998 3.731995 4.503706 17 O 3.169628 2.793120 2.798111 4.298446 4.840724 18 H 3.489950 2.432054 2.362510 3.902042 4.216000 19 O 2.832317 1.447330 2.044134 2.408781 2.673588 20 O 3.808491 2.298926 2.286309 3.513375 3.579145 11 12 13 14 15 11 H 0.000000 12 C 2.161705 0.000000 13 H 2.512635 1.089805 0.000000 14 H 2.509056 1.088987 1.754799 0.000000 15 H 3.071102 1.088700 1.762788 1.761692 0.000000 16 O 4.155384 4.151996 3.906357 5.225597 4.157371 17 O 4.727165 5.035202 5.001366 6.085429 4.991192 18 H 4.526616 4.691458 4.903784 5.702129 4.499859 19 O 3.340857 2.929312 3.378808 3.893741 2.601398 20 O 4.325565 4.260479 4.707512 5.187895 3.918429 16 17 18 19 20 16 O 0.000000 17 O 1.357451 0.000000 18 H 2.004381 1.192145 0.000000 19 O 2.515663 2.745989 1.966664 0.000000 20 O 2.788885 2.335408 1.175092 1.356912 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712100 2.147452 -0.522462 2 1 0 1.405054 1.843461 -1.305754 3 1 0 -0.158526 2.610939 -0.987560 4 1 0 1.198437 2.888275 0.109307 5 6 0 0.286617 0.949351 0.295967 6 1 0 -0.322542 1.258079 1.144885 7 6 0 -0.456862 -0.115640 -0.515656 8 1 0 -0.025110 -0.196892 -1.513462 9 6 0 -1.957839 0.103567 -0.625185 10 1 0 -2.347380 -0.647981 -1.312697 11 1 0 -2.115373 1.072530 -1.105059 12 6 0 -2.724922 0.036497 0.691620 13 1 0 -2.446070 0.838563 1.374706 14 1 0 -3.793597 0.128315 0.503477 15 1 0 -2.552814 -0.912044 1.197501 16 8 0 1.406778 0.334907 0.972820 17 8 0 2.266935 -0.235439 0.091054 18 1 0 1.694044 -1.221043 -0.257644 19 8 0 -0.225578 -1.386863 0.136467 20 8 0 0.840529 -2.011301 -0.424517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1198881 1.3925255 1.0048424 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.3838967494 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.3715880915 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000802 0.000429 0.001720 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831922973 A.U. after 17 cycles NFock= 17 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002906 -0.000010840 -0.000004878 2 1 0.000014996 -0.000000818 -0.000009594 3 1 -0.000011716 0.000016895 0.000000664 4 1 0.000015476 0.000006578 0.000005783 5 6 -0.000069035 -0.000041333 -0.000043894 6 1 -0.000018454 -0.000027231 0.000050224 7 6 0.000053930 0.000070855 -0.000029345 8 1 0.000013900 -0.000046390 -0.000003903 9 6 0.000015267 -0.000007666 0.000020327 10 1 -0.000000484 -0.000016737 -0.000005678 11 1 -0.000017961 0.000004559 -0.000021865 12 6 0.000026231 0.000001098 0.000006228 13 1 0.000030031 0.000015419 0.000017441 14 1 -0.000014163 0.000013266 0.000001972 15 1 -0.000007913 -0.000019970 0.000003258 16 8 0.000171620 -0.000068250 -0.000129106 17 8 -0.000158654 0.000163193 0.000045780 18 1 0.000046988 -0.000067023 0.000213342 19 8 0.000128148 -0.000114702 -0.000058847 20 8 -0.000215300 0.000129094 -0.000057909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215300 RMS 0.000068985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235583 RMS 0.000038761 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.16013 0.00114 0.00147 0.00207 0.00256 Eigenvalues --- 0.00354 0.02086 0.03319 0.03440 0.03633 Eigenvalues --- 0.03792 0.04094 0.04370 0.04425 0.04437 Eigenvalues --- 0.04570 0.04813 0.05565 0.06495 0.07126 Eigenvalues --- 0.07706 0.08529 0.10204 0.11248 0.12040 Eigenvalues --- 0.12249 0.13148 0.14173 0.14561 0.15946 Eigenvalues --- 0.16089 0.17068 0.20050 0.21194 0.21549 Eigenvalues --- 0.22895 0.23443 0.24377 0.25565 0.27756 Eigenvalues --- 0.28416 0.29872 0.30973 0.32218 0.32850 Eigenvalues --- 0.33010 0.33060 0.33111 0.33310 0.33511 Eigenvalues --- 0.33670 0.33831 0.33873 0.41776 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.65038 -0.65003 -0.24683 0.24177 -0.07504 R10 D46 D43 A32 A8 1 0.07205 -0.06249 -0.05550 -0.05236 -0.03723 RFO step: Lambda0=9.627131037D-11 Lambda=-3.04294597D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241199 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 0.00002 0.00000 0.00006 0.00006 2.05816 R2 2.06069 0.00002 0.00000 0.00002 0.00002 2.06071 R3 2.05666 0.00002 0.00000 0.00005 0.00005 2.05671 R4 2.85737 0.00002 0.00000 0.00001 0.00001 2.85738 R5 2.05889 0.00004 0.00000 0.00006 0.00006 2.05895 R6 2.89424 -0.00004 0.00000 -0.00039 -0.00038 2.89386 R7 2.73223 0.00000 0.00000 0.00030 0.00030 2.73253 R8 2.06026 0.00001 0.00000 -0.00003 -0.00003 2.06023 R9 2.87399 -0.00003 0.00000 -0.00002 -0.00002 2.87397 R10 2.73506 -0.00001 0.00000 0.00025 0.00026 2.73531 R11 2.06079 0.00002 0.00000 0.00005 0.00005 2.06084 R12 2.06490 0.00002 0.00000 0.00003 0.00003 2.06493 R13 2.88262 0.00000 0.00000 0.00001 0.00001 2.88263 R14 2.05943 0.00003 0.00000 0.00006 0.00006 2.05949 R15 2.05789 0.00002 0.00000 0.00005 0.00005 2.05793 R16 2.05734 0.00002 0.00000 0.00005 0.00005 2.05739 R17 2.56521 -0.00024 0.00000 -0.00054 -0.00054 2.56467 R18 2.25283 0.00003 0.00000 0.00014 0.00014 2.25296 R19 2.22060 0.00005 0.00000 0.00050 0.00050 2.22110 R20 2.56419 -0.00021 0.00000 -0.00039 -0.00039 2.56380 A1 1.89639 0.00000 0.00000 0.00013 0.00013 1.89653 A2 1.89987 -0.00001 0.00000 -0.00013 -0.00013 1.89974 A3 1.92534 0.00000 0.00000 0.00004 0.00004 1.92537 A4 1.89130 0.00000 0.00000 -0.00004 -0.00004 1.89125 A5 1.92088 0.00001 0.00000 0.00022 0.00022 1.92110 A6 1.92933 0.00000 0.00000 -0.00021 -0.00021 1.92912 A7 1.93322 0.00002 0.00000 0.00030 0.00030 1.93353 A8 1.98313 0.00002 0.00000 0.00030 0.00030 1.98342 A9 1.95208 -0.00003 0.00000 -0.00040 -0.00039 1.95169 A10 1.91615 -0.00002 0.00000 0.00002 0.00002 1.91617 A11 1.76077 0.00000 0.00000 -0.00031 -0.00031 1.76046 A12 1.90568 0.00001 0.00000 0.00001 0.00001 1.90569 A13 1.92259 0.00004 0.00000 0.00033 0.00033 1.92292 A14 2.00097 -0.00007 0.00000 0.00002 0.00002 2.00100 A15 1.86963 0.00002 0.00000 -0.00031 -0.00031 1.86932 A16 1.91311 0.00003 0.00000 0.00036 0.00036 1.91348 A17 1.85837 -0.00002 0.00000 -0.00037 -0.00037 1.85800 A18 1.89311 0.00000 0.00000 -0.00009 -0.00009 1.89301 A19 1.87403 0.00003 0.00000 -0.00011 -0.00011 1.87392 A20 1.87730 0.00003 0.00000 0.00021 0.00021 1.87752 A21 2.01284 -0.00009 0.00000 -0.00009 -0.00009 2.01275 A22 1.85746 -0.00002 0.00000 -0.00009 -0.00009 1.85738 A23 1.91166 0.00003 0.00000 -0.00001 -0.00001 1.91165 A24 1.92367 0.00002 0.00000 0.00007 0.00007 1.92375 A25 1.96065 -0.00002 0.00000 0.00000 0.00000 1.96065 A26 1.91839 0.00001 0.00000 0.00005 0.00005 1.91844 A27 1.93899 0.00000 0.00000 -0.00003 -0.00003 1.93896 A28 1.87270 0.00001 0.00000 -0.00003 -0.00003 1.87267 A29 1.88549 0.00001 0.00000 0.00000 0.00000 1.88549 A30 1.88481 0.00000 0.00000 0.00001 0.00001 1.88482 A31 1.94485 -0.00003 0.00000 -0.00002 -0.00003 1.94482 A32 1.80581 -0.00001 0.00000 -0.00034 -0.00037 1.80544 A33 2.81324 0.00003 0.00000 -0.00036 -0.00039 2.81285 A34 1.92141 -0.00005 0.00000 -0.00018 -0.00019 1.92122 A35 1.77469 -0.00002 0.00000 -0.00005 -0.00008 1.77461 D1 3.03744 -0.00001 0.00000 0.00134 0.00134 3.03878 D2 -1.07933 0.00000 0.00000 0.00183 0.00183 -1.07750 D3 1.08808 0.00000 0.00000 0.00176 0.00176 1.08984 D4 -1.15334 0.00000 0.00000 0.00167 0.00167 -1.15167 D5 1.01308 0.00001 0.00000 0.00216 0.00216 1.01524 D6 -3.10270 0.00001 0.00000 0.00209 0.00209 -3.10061 D7 0.93527 0.00000 0.00000 0.00162 0.00162 0.93689 D8 3.10168 0.00000 0.00000 0.00211 0.00211 3.10380 D9 -1.01410 0.00001 0.00000 0.00204 0.00204 -1.01205 D10 0.64777 0.00000 0.00000 0.00278 0.00278 0.65055 D11 -1.51962 -0.00002 0.00000 0.00201 0.00201 -1.51761 D12 2.66220 0.00001 0.00000 0.00234 0.00234 2.66454 D13 2.82341 0.00002 0.00000 0.00341 0.00341 2.82682 D14 0.65601 0.00000 0.00000 0.00265 0.00265 0.65866 D15 -1.44536 0.00003 0.00000 0.00298 0.00298 -1.44238 D16 -1.54453 0.00001 0.00000 0.00307 0.00307 -1.54146 D17 2.57126 -0.00001 0.00000 0.00230 0.00230 2.57356 D18 0.46990 0.00002 0.00000 0.00263 0.00263 0.47253 D19 -1.17520 -0.00001 0.00000 -0.00241 -0.00241 -1.17761 D20 3.05235 -0.00001 0.00000 -0.00242 -0.00243 3.04992 D21 1.03493 0.00001 0.00000 -0.00230 -0.00230 1.03262 D22 3.03156 0.00002 0.00000 0.00203 0.00203 3.03358 D23 1.03855 0.00001 0.00000 0.00208 0.00207 1.04062 D24 -1.11560 0.00003 0.00000 0.00187 0.00187 -1.11372 D25 0.85914 0.00000 0.00000 0.00128 0.00128 0.86042 D26 -1.13387 -0.00001 0.00000 0.00133 0.00133 -1.13254 D27 2.99517 0.00000 0.00000 0.00113 0.00113 2.99630 D28 -1.16330 0.00001 0.00000 0.00157 0.00157 -1.16173 D29 3.12688 0.00000 0.00000 0.00162 0.00162 3.12850 D30 0.97273 0.00001 0.00000 0.00142 0.00142 0.97415 D31 -1.63386 -0.00002 0.00000 -0.00161 -0.00160 -1.63546 D32 0.42297 0.00002 0.00000 -0.00156 -0.00156 0.42141 D33 2.48059 0.00005 0.00000 -0.00138 -0.00138 2.47921 D34 1.13335 -0.00002 0.00000 -0.00312 -0.00312 1.13024 D35 -3.06606 -0.00002 0.00000 -0.00312 -0.00312 -3.06918 D36 -0.98100 -0.00001 0.00000 -0.00310 -0.00310 -0.98410 D37 -3.03405 -0.00001 0.00000 -0.00333 -0.00333 -3.03737 D38 -0.95028 -0.00001 0.00000 -0.00333 -0.00333 -0.95361 D39 1.13479 -0.00001 0.00000 -0.00331 -0.00331 1.13148 D40 -0.99609 0.00000 0.00000 -0.00339 -0.00339 -0.99948 D41 1.08768 0.00000 0.00000 -0.00340 -0.00340 1.08428 D42 -3.11044 0.00000 0.00000 -0.00338 -0.00338 -3.11382 D43 -1.29906 0.00002 0.00000 -0.00394 -0.00393 -1.30299 D44 0.22282 0.00003 0.00000 0.02598 0.02598 0.24880 D45 0.04440 -0.00005 0.00000 -0.02473 -0.02473 0.01967 D46 1.02150 0.00002 0.00000 0.00336 0.00336 1.02486 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008296 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-1.521413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711421 2.147883 -0.523708 2 1 0 1.403650 1.841477 -1.306742 3 1 0 -0.157997 2.613380 -0.989090 4 1 0 1.199788 2.887912 0.107474 5 6 0 0.283053 0.951616 0.295909 6 1 0 -0.326523 1.262222 1.143883 7 6 0 -0.460719 -0.113651 -0.514701 8 1 0 -0.026220 -0.199485 -1.510913 9 6 0 -1.960848 0.108864 -0.628909 10 1 0 -2.350555 -0.645003 -1.313828 11 1 0 -2.114972 1.075902 -1.113787 12 6 0 -2.731194 0.049767 0.686380 13 1 0 -2.449663 0.852443 1.367696 14 1 0 -3.798987 0.146600 0.495619 15 1 0 -2.565136 -0.898156 1.195488 16 8 0 1.401852 0.336864 0.975072 17 8 0 2.260608 -0.238311 0.095522 18 1 0 1.687072 -1.226057 -0.246231 19 8 0 -0.234385 -1.383484 0.142151 20 8 0 0.830446 -2.012888 -0.415195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089131 0.000000 3 H 1.090483 1.770728 0.000000 4 H 1.088365 1.771043 1.766749 0.000000 5 C 1.512060 2.148506 2.146440 2.150617 0.000000 6 H 2.154666 3.055258 2.530534 2.458992 1.089551 7 C 2.547259 2.815266 2.784490 3.486225 1.531365 8 H 2.651192 2.500347 2.863891 3.695171 2.164552 9 C 3.362988 3.844640 3.106864 4.272587 2.569166 10 H 4.219028 4.502964 3.940790 5.206393 3.475102 11 H 3.079908 3.606111 2.491814 3.970201 2.784459 12 C 4.209275 4.927443 4.000082 4.882911 3.170408 13 H 3.904872 4.793623 3.729219 4.364606 2.937056 14 H 5.038644 5.760949 4.641785 5.714298 4.165451 15 H 4.792683 5.433047 4.785141 5.449104 3.513272 16 O 2.450067 2.733229 3.387268 2.702111 1.445993 17 O 2.911589 2.650705 3.893349 3.301326 2.316636 18 H 3.523118 3.258032 4.324048 4.157800 2.647158 19 O 3.715975 3.896514 4.154571 4.505872 2.396680 20 O 4.163888 3.997443 4.765368 4.942412 3.097352 6 7 8 9 10 6 H 0.000000 7 C 2.159152 0.000000 8 H 3.045441 1.090227 0.000000 9 C 2.672835 1.520837 2.148440 0.000000 10 H 3.711409 2.119533 2.374839 1.090550 0.000000 11 H 2.886233 2.123793 2.479356 1.092714 1.748437 12 C 2.731629 2.573783 3.493867 1.525422 2.151378 13 H 2.173875 2.903903 3.907175 2.185928 3.072904 14 H 3.704438 3.497501 4.287157 2.155166 2.449223 15 H 3.111476 2.822900 3.776088 2.169718 2.531165 16 O 1.967757 2.427253 2.916707 3.732626 4.503742 17 O 3.169213 2.791689 2.794945 4.297211 4.838852 18 H 3.489774 2.433625 2.364030 3.903304 4.216612 19 O 2.830498 1.447466 2.043969 2.408799 2.672715 20 O 3.807316 2.298719 2.285368 3.512667 3.577348 11 12 13 14 15 11 H 0.000000 12 C 2.161778 0.000000 13 H 2.513903 1.089835 0.000000 14 H 2.507926 1.089012 1.754824 0.000000 15 H 3.071205 1.088726 1.762834 1.761738 0.000000 16 O 4.156629 4.153052 3.905655 5.226357 4.160631 17 O 4.726022 5.034897 4.999481 6.084975 4.993307 18 H 4.528489 4.692395 4.902805 5.703628 4.501927 19 O 3.341043 2.929923 3.377689 3.895187 2.603355 20 O 4.324829 4.260669 4.706159 5.188894 3.920064 16 17 18 19 20 16 O 0.000000 17 O 1.357165 0.000000 18 H 2.003910 1.192216 0.000000 19 O 2.516075 2.745649 1.966628 0.000000 20 O 2.789388 2.335662 1.175355 1.356706 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708056 2.148876 -0.521699 2 1 0 1.399609 1.846671 -1.306959 3 1 0 -0.163992 2.612428 -0.984089 4 1 0 1.195254 2.889138 0.110114 5 6 0 0.285640 0.949250 0.296096 6 1 0 -0.323132 1.255791 1.146125 7 6 0 -0.456232 -0.116719 -0.515331 8 1 0 -0.023641 -0.198755 -1.512692 9 6 0 -1.957371 0.100860 -0.625723 10 1 0 -2.345980 -0.652774 -1.311521 11 1 0 -2.115909 1.068472 -1.108027 12 6 0 -2.724600 0.036071 0.691119 13 1 0 -2.444342 0.838146 1.373664 14 1 0 -3.793140 0.129643 0.502933 15 1 0 -2.554140 -0.912441 1.197670 16 8 0 1.408057 0.336816 0.971374 17 8 0 2.266851 -0.233357 0.088611 18 1 0 1.695981 -1.222294 -0.254159 19 8 0 -0.224058 -1.387269 0.138088 20 8 0 0.841711 -2.011697 -0.423051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1193867 1.3931406 1.0047276 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.3942686143 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.3819599633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 -0.000118 -0.000440 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831924487 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000841 -0.000000204 -0.000000811 2 1 0.000000101 -0.000000041 -0.000001691 3 1 -0.000001039 0.000000338 -0.000001357 4 1 0.000000129 0.000000975 -0.000000871 5 6 0.000007725 -0.000004327 -0.000000344 6 1 -0.000000041 0.000000418 0.000001701 7 6 0.000004748 -0.000006722 -0.000000309 8 1 -0.000000044 -0.000001158 -0.000000668 9 6 0.000000168 -0.000001307 0.000001726 10 1 -0.000001318 -0.000000632 0.000000307 11 1 -0.000000910 0.000000502 0.000000707 12 6 0.000002193 -0.000000646 0.000000981 13 1 0.000000909 0.000001077 0.000001799 14 1 -0.000000505 -0.000000140 0.000001770 15 1 0.000001320 -0.000000823 0.000001872 16 8 0.000023545 -0.000019098 -0.000032154 17 8 -0.000031978 0.000018047 0.000031196 18 1 -0.000006646 0.000006078 -0.000008764 19 8 0.000033573 -0.000014336 -0.000016432 20 8 -0.000031090 0.000021998 0.000021343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033573 RMS 0.000011641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049288 RMS 0.000007086 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16013 0.00115 0.00158 0.00207 0.00256 Eigenvalues --- 0.00355 0.02087 0.03318 0.03440 0.03633 Eigenvalues --- 0.03793 0.04087 0.04370 0.04423 0.04436 Eigenvalues --- 0.04571 0.04813 0.05565 0.06495 0.07127 Eigenvalues --- 0.07706 0.08534 0.10204 0.11249 0.12040 Eigenvalues --- 0.12249 0.13148 0.14173 0.14563 0.15946 Eigenvalues --- 0.16090 0.17069 0.20046 0.21192 0.21551 Eigenvalues --- 0.22895 0.23443 0.24376 0.25563 0.27761 Eigenvalues --- 0.28427 0.29871 0.30977 0.32218 0.32850 Eigenvalues --- 0.33010 0.33060 0.33111 0.33310 0.33509 Eigenvalues --- 0.33673 0.33830 0.33869 0.41841 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.65036 -0.65005 -0.24679 0.24173 -0.07487 R10 D46 D43 A32 A8 1 0.07189 -0.06318 -0.05583 -0.05250 -0.03735 RFO step: Lambda0=9.356473929D-12 Lambda=-1.86202798D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013332 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06072 R3 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R4 2.85738 0.00000 0.00000 0.00001 0.00001 2.85738 R5 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 R6 2.89386 0.00000 0.00000 0.00001 0.00001 2.89387 R7 2.73253 -0.00001 0.00000 -0.00002 -0.00002 2.73251 R8 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R9 2.87397 0.00000 0.00000 0.00000 0.00000 2.87397 R10 2.73531 -0.00001 0.00000 -0.00001 -0.00001 2.73530 R11 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R12 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R13 2.88263 0.00000 0.00000 0.00000 0.00000 2.88263 R14 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05794 R16 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R17 2.56467 -0.00005 0.00000 -0.00013 -0.00013 2.56453 R18 2.25296 0.00000 0.00000 -0.00002 -0.00002 2.25295 R19 2.22110 -0.00001 0.00000 -0.00002 -0.00002 2.22108 R20 2.56380 -0.00005 0.00000 -0.00013 -0.00013 2.56368 A1 1.89653 0.00000 0.00000 0.00000 0.00000 1.89652 A2 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A3 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A4 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A5 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A6 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A7 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A8 1.98342 0.00000 0.00000 0.00001 0.00001 1.98343 A9 1.95169 0.00000 0.00000 0.00000 0.00000 1.95169 A10 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A11 1.76046 0.00000 0.00000 0.00001 0.00001 1.76047 A12 1.90569 0.00000 0.00000 -0.00002 -0.00002 1.90568 A13 1.92292 0.00000 0.00000 0.00002 0.00002 1.92294 A14 2.00100 0.00000 0.00000 -0.00002 -0.00002 2.00097 A15 1.86932 0.00000 0.00000 -0.00001 -0.00001 1.86931 A16 1.91348 0.00000 0.00000 0.00002 0.00002 1.91350 A17 1.85800 0.00000 0.00000 0.00000 0.00000 1.85800 A18 1.89301 0.00000 0.00000 -0.00001 -0.00001 1.89300 A19 1.87392 0.00000 0.00000 0.00002 0.00002 1.87394 A20 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A21 2.01275 0.00000 0.00000 -0.00002 -0.00002 2.01273 A22 1.85738 0.00000 0.00000 0.00000 0.00000 1.85738 A23 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A24 1.92375 0.00000 0.00000 0.00000 0.00000 1.92374 A25 1.96065 0.00000 0.00000 0.00000 0.00000 1.96065 A26 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.87267 0.00000 0.00000 0.00000 0.00000 1.87267 A29 1.88549 0.00000 0.00000 0.00000 0.00000 1.88549 A30 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A31 1.94482 -0.00001 0.00000 0.00000 0.00000 1.94482 A32 1.80544 0.00000 0.00000 0.00003 0.00003 1.80547 A33 2.81285 0.00000 0.00000 -0.00001 -0.00001 2.81284 A34 1.92122 -0.00001 0.00000 0.00000 0.00000 1.92122 A35 1.77461 0.00000 0.00000 0.00000 0.00000 1.77461 D1 3.03878 0.00000 0.00000 -0.00012 -0.00012 3.03866 D2 -1.07750 0.00000 0.00000 -0.00012 -0.00012 -1.07762 D3 1.08984 0.00000 0.00000 -0.00013 -0.00013 1.08971 D4 -1.15167 0.00000 0.00000 -0.00012 -0.00012 -1.15179 D5 1.01524 0.00000 0.00000 -0.00013 -0.00013 1.01511 D6 -3.10061 0.00000 0.00000 -0.00014 -0.00014 -3.10075 D7 0.93689 0.00000 0.00000 -0.00012 -0.00012 0.93677 D8 3.10380 0.00000 0.00000 -0.00012 -0.00012 3.10368 D9 -1.01205 0.00000 0.00000 -0.00013 -0.00013 -1.01218 D10 0.65055 0.00000 0.00000 -0.00011 -0.00011 0.65044 D11 -1.51761 0.00000 0.00000 -0.00014 -0.00014 -1.51775 D12 2.66454 0.00000 0.00000 -0.00011 -0.00011 2.66443 D13 2.82682 0.00000 0.00000 -0.00011 -0.00011 2.82671 D14 0.65866 0.00000 0.00000 -0.00014 -0.00014 0.65852 D15 -1.44238 0.00000 0.00000 -0.00010 -0.00010 -1.44248 D16 -1.54146 0.00000 0.00000 -0.00011 -0.00011 -1.54157 D17 2.57356 0.00000 0.00000 -0.00014 -0.00014 2.57343 D18 0.47253 0.00000 0.00000 -0.00011 -0.00011 0.47242 D19 -1.17761 0.00000 0.00000 0.00010 0.00010 -1.17751 D20 3.04992 0.00000 0.00000 0.00010 0.00010 3.05002 D21 1.03262 0.00000 0.00000 0.00011 0.00011 1.03273 D22 3.03358 0.00000 0.00000 -0.00008 -0.00008 3.03351 D23 1.04062 0.00000 0.00000 -0.00009 -0.00009 1.04053 D24 -1.11372 0.00000 0.00000 -0.00008 -0.00008 -1.11380 D25 0.86042 0.00000 0.00000 -0.00011 -0.00011 0.86031 D26 -1.13254 0.00000 0.00000 -0.00012 -0.00012 -1.13266 D27 2.99630 0.00000 0.00000 -0.00011 -0.00011 2.99619 D28 -1.16173 0.00000 0.00000 -0.00011 -0.00011 -1.16184 D29 3.12850 0.00000 0.00000 -0.00013 -0.00013 3.12837 D30 0.97415 0.00000 0.00000 -0.00011 -0.00011 0.97404 D31 -1.63546 0.00000 0.00000 0.00003 0.00003 -1.63543 D32 0.42141 0.00000 0.00000 0.00005 0.00005 0.42146 D33 2.47921 0.00000 0.00000 0.00007 0.00007 2.47928 D34 1.13024 0.00000 0.00000 0.00000 0.00000 1.13024 D35 -3.06918 0.00000 0.00000 0.00000 0.00000 -3.06918 D36 -0.98410 0.00000 0.00000 0.00000 0.00000 -0.98409 D37 -3.03737 0.00000 0.00000 0.00002 0.00002 -3.03736 D38 -0.95361 0.00000 0.00000 0.00001 0.00001 -0.95360 D39 1.13148 0.00000 0.00000 0.00002 0.00002 1.13149 D40 -0.99948 0.00000 0.00000 0.00002 0.00002 -0.99947 D41 1.08428 0.00000 0.00000 0.00002 0.00002 1.08430 D42 -3.11382 0.00000 0.00000 0.00002 0.00002 -3.11380 D43 -1.30299 0.00000 0.00000 0.00016 0.00016 -1.30283 D44 0.24880 0.00000 0.00000 -0.00120 -0.00120 0.24760 D45 0.01967 0.00000 0.00000 0.00114 0.00114 0.02081 D46 1.02486 0.00000 0.00000 -0.00013 -0.00013 1.02473 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-9.305459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5314 -DE/DX = 0.0 ! ! R7 R(5,16) 1.446 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5208 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4475 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5254 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3572 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1922 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1754 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3567 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6629 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.847 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3159 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3608 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0708 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5304 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.783 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.6418 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.8236 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7885 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.867 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.1882 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.1751 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.6486 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.1041 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6341 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4558 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.4616 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.3679 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5737 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.3223 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.42 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5293 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2225 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3368 -DE/DX = 0.0 ! ! A26 A(9,12,14) 109.9184 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0944 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.2961 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0306 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.992 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.4299 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.4442 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.1644 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.0776 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.6776 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.1094 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -61.7359 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 62.4433 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -65.9858 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.1688 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -177.652 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.6799 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.8345 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -57.9863 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 37.2739 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -86.9527 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 152.6669 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 161.9649 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 37.7383 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -82.6421 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -88.3191 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 147.4543 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 27.0739 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -67.4723 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 174.7478 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.1648 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 173.8116 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 59.6234 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -63.8117 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 49.2987 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -64.8896 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 171.6754 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -66.562 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 179.2498 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 55.8147 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -93.7049 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 24.1449 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 142.0484 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 64.7579 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -175.8512 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -56.3845 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -174.0287 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -54.6377 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 64.8289 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -57.2661 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 62.1248 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -178.4085 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -74.6561 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 14.255 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 1.1269 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) 58.72 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711421 2.147883 -0.523708 2 1 0 1.403650 1.841477 -1.306742 3 1 0 -0.157997 2.613380 -0.989090 4 1 0 1.199788 2.887912 0.107474 5 6 0 0.283053 0.951616 0.295909 6 1 0 -0.326523 1.262222 1.143883 7 6 0 -0.460719 -0.113651 -0.514701 8 1 0 -0.026220 -0.199485 -1.510913 9 6 0 -1.960848 0.108864 -0.628909 10 1 0 -2.350555 -0.645003 -1.313828 11 1 0 -2.114972 1.075902 -1.113787 12 6 0 -2.731194 0.049767 0.686380 13 1 0 -2.449663 0.852443 1.367696 14 1 0 -3.798987 0.146600 0.495619 15 1 0 -2.565136 -0.898156 1.195488 16 8 0 1.401852 0.336864 0.975072 17 8 0 2.260608 -0.238311 0.095522 18 1 0 1.687072 -1.226057 -0.246231 19 8 0 -0.234385 -1.383484 0.142151 20 8 0 0.830446 -2.012888 -0.415195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089131 0.000000 3 H 1.090483 1.770728 0.000000 4 H 1.088365 1.771043 1.766749 0.000000 5 C 1.512060 2.148506 2.146440 2.150617 0.000000 6 H 2.154666 3.055258 2.530534 2.458992 1.089551 7 C 2.547259 2.815266 2.784490 3.486225 1.531365 8 H 2.651192 2.500347 2.863891 3.695171 2.164552 9 C 3.362988 3.844640 3.106864 4.272587 2.569166 10 H 4.219028 4.502964 3.940790 5.206393 3.475102 11 H 3.079908 3.606111 2.491814 3.970201 2.784459 12 C 4.209275 4.927443 4.000082 4.882911 3.170408 13 H 3.904872 4.793623 3.729219 4.364606 2.937056 14 H 5.038644 5.760949 4.641785 5.714298 4.165451 15 H 4.792683 5.433047 4.785141 5.449104 3.513272 16 O 2.450067 2.733229 3.387268 2.702111 1.445993 17 O 2.911589 2.650705 3.893349 3.301326 2.316636 18 H 3.523118 3.258032 4.324048 4.157800 2.647158 19 O 3.715975 3.896514 4.154571 4.505872 2.396680 20 O 4.163888 3.997443 4.765368 4.942412 3.097352 6 7 8 9 10 6 H 0.000000 7 C 2.159152 0.000000 8 H 3.045441 1.090227 0.000000 9 C 2.672835 1.520837 2.148440 0.000000 10 H 3.711409 2.119533 2.374839 1.090550 0.000000 11 H 2.886233 2.123793 2.479356 1.092714 1.748437 12 C 2.731629 2.573783 3.493867 1.525422 2.151378 13 H 2.173875 2.903903 3.907175 2.185928 3.072904 14 H 3.704438 3.497501 4.287157 2.155166 2.449223 15 H 3.111476 2.822900 3.776088 2.169718 2.531165 16 O 1.967757 2.427253 2.916707 3.732626 4.503742 17 O 3.169213 2.791689 2.794945 4.297211 4.838852 18 H 3.489774 2.433625 2.364030 3.903304 4.216612 19 O 2.830498 1.447466 2.043969 2.408799 2.672715 20 O 3.807316 2.298719 2.285368 3.512667 3.577348 11 12 13 14 15 11 H 0.000000 12 C 2.161778 0.000000 13 H 2.513903 1.089835 0.000000 14 H 2.507926 1.089012 1.754824 0.000000 15 H 3.071205 1.088726 1.762834 1.761738 0.000000 16 O 4.156629 4.153052 3.905655 5.226357 4.160631 17 O 4.726022 5.034897 4.999481 6.084975 4.993307 18 H 4.528489 4.692395 4.902805 5.703628 4.501927 19 O 3.341043 2.929923 3.377689 3.895187 2.603355 20 O 4.324829 4.260669 4.706159 5.188894 3.920064 16 17 18 19 20 16 O 0.000000 17 O 1.357165 0.000000 18 H 2.003910 1.192216 0.000000 19 O 2.516075 2.745649 1.966628 0.000000 20 O 2.789388 2.335662 1.175355 1.356706 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708056 2.148876 -0.521699 2 1 0 1.399609 1.846671 -1.306959 3 1 0 -0.163992 2.612428 -0.984089 4 1 0 1.195254 2.889138 0.110114 5 6 0 0.285640 0.949250 0.296096 6 1 0 -0.323132 1.255791 1.146125 7 6 0 -0.456232 -0.116719 -0.515331 8 1 0 -0.023641 -0.198755 -1.512692 9 6 0 -1.957371 0.100860 -0.625723 10 1 0 -2.345980 -0.652774 -1.311521 11 1 0 -2.115909 1.068472 -1.108027 12 6 0 -2.724600 0.036071 0.691119 13 1 0 -2.444342 0.838146 1.373664 14 1 0 -3.793140 0.129643 0.502933 15 1 0 -2.554140 -0.912441 1.197670 16 8 0 1.408057 0.336816 0.971374 17 8 0 2.266851 -0.233357 0.088611 18 1 0 1.695981 -1.222294 -0.254159 19 8 0 -0.224058 -1.387269 0.138088 20 8 0 0.841711 -2.011697 -0.423051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1193867 1.3931406 1.0047276 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35596 -19.35299 -19.32429 -19.32001 -10.36472 Alpha occ. eigenvalues -- -10.36329 -10.30937 -10.29626 -10.28946 -1.29614 Alpha occ. eigenvalues -- -1.26406 -1.03724 -0.97705 -0.90795 -0.86588 Alpha occ. eigenvalues -- -0.80023 -0.74800 -0.68721 -0.66468 -0.62586 Alpha occ. eigenvalues -- -0.62277 -0.58429 -0.55696 -0.54682 -0.53409 Alpha occ. eigenvalues -- -0.52698 -0.52213 -0.50095 -0.49271 -0.47177 Alpha occ. eigenvalues -- -0.45587 -0.45072 -0.43687 -0.40213 -0.38257 Alpha occ. eigenvalues -- -0.36946 -0.35297 Alpha virt. eigenvalues -- 0.02535 0.03406 0.03485 0.04554 0.05267 Alpha virt. eigenvalues -- 0.05436 0.05870 0.06452 0.06972 0.07776 Alpha virt. eigenvalues -- 0.08150 0.09699 0.10456 0.10473 0.11159 Alpha virt. eigenvalues -- 0.11434 0.11821 0.12360 0.12985 0.13350 Alpha virt. eigenvalues -- 0.13732 0.14064 0.14421 0.14708 0.14991 Alpha virt. eigenvalues -- 0.15049 0.15574 0.15939 0.16238 0.17681 Alpha virt. eigenvalues -- 0.18458 0.18924 0.19491 0.19669 0.20776 Alpha virt. eigenvalues -- 0.21307 0.21918 0.22195 0.22447 0.23335 Alpha virt. eigenvalues -- 0.23690 0.23934 0.24176 0.24988 0.26125 Alpha virt. eigenvalues -- 0.26536 0.26714 0.26911 0.27759 0.27974 Alpha virt. eigenvalues -- 0.28396 0.29295 0.29742 0.30164 0.30291 Alpha virt. eigenvalues -- 0.31256 0.31836 0.32155 0.32321 0.33206 Alpha virt. eigenvalues -- 0.34112 0.34444 0.34764 0.35605 0.35782 Alpha virt. eigenvalues -- 0.36307 0.37068 0.37420 0.37635 0.38118 Alpha virt. eigenvalues -- 0.38438 0.38465 0.39042 0.39297 0.40122 Alpha virt. eigenvalues -- 0.40232 0.41578 0.41671 0.41972 0.42485 Alpha virt. eigenvalues -- 0.43404 0.43822 0.44595 0.44855 0.45122 Alpha virt. eigenvalues -- 0.45320 0.45691 0.46333 0.46559 0.47895 Alpha virt. eigenvalues -- 0.48212 0.48552 0.49752 0.49893 0.50761 Alpha virt. eigenvalues -- 0.51018 0.51889 0.52055 0.52829 0.52910 Alpha virt. eigenvalues -- 0.53384 0.54716 0.54983 0.55560 0.55827 Alpha virt. eigenvalues -- 0.56634 0.57024 0.57446 0.57871 0.58412 Alpha virt. eigenvalues -- 0.59770 0.60290 0.60367 0.60987 0.62218 Alpha virt. eigenvalues -- 0.62821 0.62916 0.63870 0.64480 0.65440 Alpha virt. eigenvalues -- 0.65703 0.66319 0.66664 0.67553 0.68166 Alpha virt. eigenvalues -- 0.69430 0.70568 0.71595 0.72259 0.73398 Alpha virt. eigenvalues -- 0.74084 0.74754 0.75507 0.76130 0.76692 Alpha virt. eigenvalues -- 0.77194 0.77796 0.78818 0.79068 0.80695 Alpha virt. eigenvalues -- 0.80762 0.81878 0.82181 0.82720 0.82852 Alpha virt. eigenvalues -- 0.83527 0.84369 0.85212 0.86122 0.86566 Alpha virt. eigenvalues -- 0.86832 0.87638 0.88113 0.88981 0.89626 Alpha virt. eigenvalues -- 0.90296 0.90530 0.90900 0.91203 0.92236 Alpha virt. eigenvalues -- 0.93045 0.93362 0.94142 0.94696 0.95827 Alpha virt. eigenvalues -- 0.96534 0.96651 0.97251 0.98535 0.99270 Alpha virt. eigenvalues -- 0.99303 1.00280 1.00458 1.01186 1.02019 Alpha virt. eigenvalues -- 1.02385 1.03351 1.04056 1.04920 1.06237 Alpha virt. eigenvalues -- 1.06562 1.06770 1.07498 1.08485 1.08647 Alpha virt. eigenvalues -- 1.09867 1.10896 1.11538 1.12609 1.13168 Alpha virt. eigenvalues -- 1.14000 1.14035 1.14584 1.14990 1.16324 Alpha virt. eigenvalues -- 1.16827 1.17828 1.18156 1.19474 1.20641 Alpha virt. eigenvalues -- 1.21043 1.21383 1.22118 1.22177 1.23929 Alpha virt. eigenvalues -- 1.24570 1.24850 1.26186 1.26963 1.27663 Alpha virt. eigenvalues -- 1.28106 1.28913 1.30011 1.31176 1.31554 Alpha virt. eigenvalues -- 1.32553 1.33234 1.33971 1.35427 1.36354 Alpha virt. eigenvalues -- 1.37144 1.37695 1.38868 1.39248 1.39954 Alpha virt. eigenvalues -- 1.40416 1.41025 1.41435 1.42690 1.43938 Alpha virt. eigenvalues -- 1.45174 1.45985 1.46698 1.46831 1.47021 Alpha virt. eigenvalues -- 1.48053 1.48563 1.49626 1.50173 1.51067 Alpha virt. eigenvalues -- 1.51217 1.51932 1.53144 1.53951 1.54998 Alpha virt. eigenvalues -- 1.55539 1.56151 1.56200 1.57641 1.58075 Alpha virt. eigenvalues -- 1.59157 1.59360 1.60467 1.60792 1.61814 Alpha virt. eigenvalues -- 1.62573 1.63566 1.63875 1.64830 1.65788 Alpha virt. eigenvalues -- 1.66764 1.67295 1.67897 1.68687 1.69119 Alpha virt. eigenvalues -- 1.69813 1.71827 1.71998 1.72122 1.73490 Alpha virt. eigenvalues -- 1.73985 1.74860 1.76040 1.76979 1.77588 Alpha virt. eigenvalues -- 1.77875 1.79124 1.79497 1.80473 1.81058 Alpha virt. eigenvalues -- 1.81295 1.82698 1.83957 1.84821 1.86804 Alpha virt. eigenvalues -- 1.87019 1.88114 1.88626 1.89062 1.90944 Alpha virt. eigenvalues -- 1.91429 1.93469 1.93706 1.95055 1.96516 Alpha virt. eigenvalues -- 1.97565 1.98069 1.98342 1.99924 2.01381 Alpha virt. eigenvalues -- 2.01530 2.03811 2.04506 2.06557 2.06990 Alpha virt. eigenvalues -- 2.09685 2.10260 2.10583 2.10960 2.11720 Alpha virt. eigenvalues -- 2.13258 2.14568 2.15216 2.16248 2.17725 Alpha virt. eigenvalues -- 2.18503 2.19774 2.21001 2.21165 2.21528 Alpha virt. eigenvalues -- 2.22052 2.22410 2.23967 2.25829 2.26812 Alpha virt. eigenvalues -- 2.27313 2.28221 2.29974 2.30477 2.32611 Alpha virt. eigenvalues -- 2.33469 2.35997 2.36275 2.37461 2.37959 Alpha virt. eigenvalues -- 2.40131 2.41223 2.43072 2.44253 2.46022 Alpha virt. eigenvalues -- 2.47100 2.49608 2.50293 2.50522 2.54028 Alpha virt. eigenvalues -- 2.54223 2.54997 2.56810 2.57625 2.60326 Alpha virt. eigenvalues -- 2.62026 2.64525 2.66539 2.67138 2.68803 Alpha virt. eigenvalues -- 2.69784 2.71987 2.74407 2.77326 2.78872 Alpha virt. eigenvalues -- 2.80812 2.83485 2.84694 2.85466 2.89378 Alpha virt. eigenvalues -- 2.90326 2.92469 2.93390 2.94773 2.96341 Alpha virt. eigenvalues -- 2.96947 3.01302 3.01968 3.04093 3.05604 Alpha virt. eigenvalues -- 3.07910 3.08620 3.09551 3.11389 3.14770 Alpha virt. eigenvalues -- 3.15575 3.17988 3.18631 3.20484 3.22077 Alpha virt. eigenvalues -- 3.24013 3.25868 3.26329 3.26495 3.27828 Alpha virt. eigenvalues -- 3.29507 3.32451 3.33586 3.35259 3.37085 Alpha virt. eigenvalues -- 3.37775 3.39084 3.41626 3.42697 3.44514 Alpha virt. eigenvalues -- 3.45428 3.46744 3.47207 3.48544 3.50686 Alpha virt. eigenvalues -- 3.51284 3.51896 3.52988 3.54370 3.55696 Alpha virt. eigenvalues -- 3.55980 3.57480 3.59278 3.60697 3.61706 Alpha virt. eigenvalues -- 3.61976 3.63567 3.65105 3.66660 3.67731 Alpha virt. eigenvalues -- 3.69442 3.70410 3.71774 3.72768 3.73542 Alpha virt. eigenvalues -- 3.75208 3.76223 3.76875 3.78556 3.79344 Alpha virt. eigenvalues -- 3.80255 3.82010 3.82444 3.83748 3.84566 Alpha virt. eigenvalues -- 3.86851 3.88146 3.89700 3.92394 3.95136 Alpha virt. eigenvalues -- 3.96019 3.97108 3.98420 3.99050 4.00122 Alpha virt. eigenvalues -- 4.00992 4.03278 4.04582 4.05638 4.06613 Alpha virt. eigenvalues -- 4.07357 4.09301 4.09936 4.12114 4.12440 Alpha virt. eigenvalues -- 4.13576 4.15274 4.15709 4.17084 4.18632 Alpha virt. eigenvalues -- 4.19596 4.20071 4.21774 4.24880 4.25757 Alpha virt. eigenvalues -- 4.27917 4.29416 4.31655 4.32639 4.34905 Alpha virt. eigenvalues -- 4.36442 4.39888 4.40487 4.41642 4.43021 Alpha virt. eigenvalues -- 4.43533 4.44027 4.46937 4.49881 4.51015 Alpha virt. eigenvalues -- 4.52962 4.54868 4.55919 4.56859 4.57650 Alpha virt. eigenvalues -- 4.59442 4.60710 4.61898 4.62836 4.63836 Alpha virt. eigenvalues -- 4.64606 4.65904 4.67609 4.69471 4.71712 Alpha virt. eigenvalues -- 4.72304 4.73871 4.75806 4.76042 4.78939 Alpha virt. eigenvalues -- 4.82644 4.85294 4.85940 4.88027 4.90174 Alpha virt. eigenvalues -- 4.91191 4.92794 4.94552 4.96312 4.97087 Alpha virt. eigenvalues -- 4.97756 5.00013 5.02796 5.03826 5.04987 Alpha virt. eigenvalues -- 5.05961 5.06974 5.07806 5.09454 5.12303 Alpha virt. eigenvalues -- 5.13589 5.16617 5.17629 5.19819 5.21192 Alpha virt. eigenvalues -- 5.21587 5.23414 5.25208 5.26317 5.28960 Alpha virt. eigenvalues -- 5.30853 5.31922 5.32622 5.36083 5.37795 Alpha virt. eigenvalues -- 5.39125 5.41704 5.44918 5.45659 5.47551 Alpha virt. eigenvalues -- 5.48781 5.53413 5.54200 5.60587 5.62188 Alpha virt. eigenvalues -- 5.64451 5.65663 5.67687 5.72558 5.72660 Alpha virt. eigenvalues -- 5.77118 5.80237 5.84622 5.87261 5.90253 Alpha virt. eigenvalues -- 5.91934 5.94084 5.95833 5.98320 5.98737 Alpha virt. eigenvalues -- 6.01553 6.02176 6.06579 6.11800 6.14099 Alpha virt. eigenvalues -- 6.20145 6.22203 6.24026 6.29828 6.31099 Alpha virt. eigenvalues -- 6.35667 6.38231 6.41776 6.44124 6.49107 Alpha virt. eigenvalues -- 6.50430 6.52507 6.53692 6.57258 6.57908 Alpha virt. eigenvalues -- 6.58612 6.60356 6.64069 6.67131 6.69791 Alpha virt. eigenvalues -- 6.71546 6.73540 6.76093 6.77963 6.85846 Alpha virt. eigenvalues -- 6.91139 6.91760 6.93386 6.99981 7.01550 Alpha virt. eigenvalues -- 7.03230 7.05988 7.07655 7.09942 7.10847 Alpha virt. eigenvalues -- 7.14242 7.14950 7.15997 7.20522 7.21589 Alpha virt. eigenvalues -- 7.29257 7.34586 7.38813 7.40865 7.49208 Alpha virt. eigenvalues -- 7.53021 7.55630 7.64758 7.80396 7.81966 Alpha virt. eigenvalues -- 7.88727 8.01025 8.10047 8.37885 8.46737 Alpha virt. eigenvalues -- 8.62325 14.24540 14.85990 15.32050 15.57795 Alpha virt. eigenvalues -- 17.24263 17.47709 18.03953 18.31661 19.08724 Beta occ. eigenvalues -- -19.35063 -19.34784 -19.31521 -19.31098 -10.36472 Beta occ. eigenvalues -- -10.36340 -10.30936 -10.29625 -10.28947 -1.28055 Beta occ. eigenvalues -- -1.24773 -1.02178 -0.95717 -0.90238 -0.86281 Beta occ. eigenvalues -- -0.79747 -0.74426 -0.68351 -0.65106 -0.62093 Beta occ. eigenvalues -- -0.60354 -0.57664 -0.55165 -0.54212 -0.52294 Beta occ. eigenvalues -- -0.51237 -0.50260 -0.49468 -0.47488 -0.46557 Beta occ. eigenvalues -- -0.45005 -0.44662 -0.43250 -0.39298 -0.36107 Beta occ. eigenvalues -- -0.33281 Beta virt. eigenvalues -- -0.08997 0.02531 0.03401 0.03493 0.04550 Beta virt. eigenvalues -- 0.05284 0.05434 0.05863 0.06408 0.07003 Beta virt. eigenvalues -- 0.07801 0.08141 0.09735 0.10486 0.10713 Beta virt. eigenvalues -- 0.11188 0.11456 0.11847 0.12458 0.13084 Beta virt. eigenvalues -- 0.13390 0.13901 0.14114 0.14463 0.14782 Beta virt. eigenvalues -- 0.15013 0.15221 0.15747 0.15989 0.16291 Beta virt. eigenvalues -- 0.18018 0.18532 0.18926 0.19554 0.19730 Beta virt. eigenvalues -- 0.20858 0.21482 0.21946 0.22316 0.22501 Beta virt. eigenvalues -- 0.23381 0.23754 0.24005 0.24325 0.25010 Beta virt. eigenvalues -- 0.26190 0.26577 0.26735 0.26959 0.27795 Beta virt. eigenvalues -- 0.28036 0.28430 0.29387 0.29769 0.30187 Beta virt. eigenvalues -- 0.30353 0.31278 0.31890 0.32205 0.32407 Beta virt. eigenvalues -- 0.33313 0.34146 0.34473 0.34784 0.35661 Beta virt. eigenvalues -- 0.35877 0.36388 0.37100 0.37442 0.37690 Beta virt. eigenvalues -- 0.38205 0.38456 0.38798 0.39086 0.39401 Beta virt. eigenvalues -- 0.40156 0.40333 0.41622 0.41801 0.42144 Beta virt. eigenvalues -- 0.42530 0.43440 0.43842 0.44682 0.44969 Beta virt. eigenvalues -- 0.45203 0.45369 0.45800 0.46381 0.46610 Beta virt. eigenvalues -- 0.47916 0.48245 0.48591 0.49851 0.50309 Beta virt. eigenvalues -- 0.50799 0.51156 0.51950 0.52106 0.52854 Beta virt. eigenvalues -- 0.52920 0.53403 0.54767 0.55025 0.55559 Beta virt. eigenvalues -- 0.55877 0.56697 0.57061 0.57465 0.57955 Beta virt. eigenvalues -- 0.58464 0.59824 0.60341 0.60439 0.61012 Beta virt. eigenvalues -- 0.62300 0.62891 0.62942 0.63938 0.64575 Beta virt. eigenvalues -- 0.65485 0.65779 0.66366 0.66722 0.67630 Beta virt. eigenvalues -- 0.68358 0.69480 0.70654 0.71637 0.72286 Beta virt. eigenvalues -- 0.73458 0.74120 0.74822 0.75568 0.76182 Beta virt. eigenvalues -- 0.76720 0.77244 0.77877 0.78836 0.79108 Beta virt. eigenvalues -- 0.80753 0.80809 0.81920 0.82212 0.82763 Beta virt. eigenvalues -- 0.82879 0.83582 0.84446 0.85247 0.86168 Beta virt. eigenvalues -- 0.86644 0.86875 0.87693 0.88141 0.89096 Beta virt. eigenvalues -- 0.89691 0.90371 0.90602 0.90950 0.91272 Beta virt. eigenvalues -- 0.92394 0.93112 0.93422 0.94227 0.94774 Beta virt. eigenvalues -- 0.95865 0.96637 0.96877 0.97370 0.98663 Beta virt. eigenvalues -- 0.99323 0.99485 1.00330 1.00514 1.01261 Beta virt. eigenvalues -- 1.02031 1.02494 1.03448 1.04051 1.04959 Beta virt. eigenvalues -- 1.06277 1.06652 1.06850 1.07590 1.08580 Beta virt. eigenvalues -- 1.08678 1.09909 1.10950 1.11628 1.12666 Beta virt. eigenvalues -- 1.13215 1.14059 1.14118 1.14664 1.15107 Beta virt. eigenvalues -- 1.16410 1.16855 1.17876 1.18192 1.19541 Beta virt. eigenvalues -- 1.20677 1.21081 1.21411 1.22153 1.22247 Beta virt. eigenvalues -- 1.24111 1.24615 1.24914 1.26211 1.27058 Beta virt. eigenvalues -- 1.27709 1.28195 1.29027 1.30037 1.31271 Beta virt. eigenvalues -- 1.31612 1.32606 1.33302 1.34033 1.35465 Beta virt. eigenvalues -- 1.36427 1.37301 1.37755 1.38916 1.39281 Beta virt. eigenvalues -- 1.40021 1.40504 1.41168 1.41643 1.42755 Beta virt. eigenvalues -- 1.44000 1.45231 1.46137 1.46745 1.46911 Beta virt. eigenvalues -- 1.47117 1.48201 1.48636 1.49654 1.50302 Beta virt. eigenvalues -- 1.51126 1.51260 1.52037 1.53252 1.54040 Beta virt. eigenvalues -- 1.55051 1.55621 1.56164 1.56246 1.57691 Beta virt. eigenvalues -- 1.58159 1.59218 1.59416 1.60501 1.60823 Beta virt. eigenvalues -- 1.61902 1.62646 1.63600 1.63941 1.64931 Beta virt. eigenvalues -- 1.65840 1.66828 1.67407 1.67985 1.68745 Beta virt. eigenvalues -- 1.69226 1.69979 1.71867 1.72068 1.72207 Beta virt. eigenvalues -- 1.73571 1.74165 1.74936 1.76228 1.77156 Beta virt. eigenvalues -- 1.77833 1.78000 1.79256 1.79576 1.80744 Beta virt. eigenvalues -- 1.81209 1.81450 1.82803 1.84041 1.84968 Beta virt. eigenvalues -- 1.86938 1.87128 1.88191 1.88775 1.89156 Beta virt. eigenvalues -- 1.91020 1.91530 1.93704 1.93838 1.95146 Beta virt. eigenvalues -- 1.96631 1.97653 1.98182 1.98477 2.00111 Beta virt. eigenvalues -- 2.01523 2.01623 2.03860 2.04617 2.06728 Beta virt. eigenvalues -- 2.07212 2.09769 2.10352 2.10720 2.11064 Beta virt. eigenvalues -- 2.11858 2.13393 2.14688 2.15312 2.16298 Beta virt. eigenvalues -- 2.17947 2.18674 2.19917 2.21133 2.21307 Beta virt. eigenvalues -- 2.21897 2.22314 2.22621 2.24255 2.26052 Beta virt. eigenvalues -- 2.26950 2.27530 2.28443 2.30292 2.30651 Beta virt. eigenvalues -- 2.32788 2.33745 2.36269 2.36662 2.37719 Beta virt. eigenvalues -- 2.38266 2.40460 2.41492 2.43470 2.44457 Beta virt. eigenvalues -- 2.46350 2.47390 2.49788 2.50663 2.50736 Beta virt. eigenvalues -- 2.54273 2.54418 2.55256 2.57109 2.58103 Beta virt. eigenvalues -- 2.60585 2.62440 2.64800 2.67058 2.67479 Beta virt. eigenvalues -- 2.69278 2.70044 2.72344 2.74911 2.77534 Beta virt. eigenvalues -- 2.79318 2.81209 2.83833 2.85048 2.85954 Beta virt. eigenvalues -- 2.89739 2.90730 2.92899 2.93773 2.95152 Beta virt. eigenvalues -- 2.96653 2.97208 3.01649 3.02309 3.04319 Beta virt. eigenvalues -- 3.05913 3.08227 3.08849 3.09897 3.11639 Beta virt. eigenvalues -- 3.15016 3.15864 3.18320 3.19146 3.20618 Beta virt. eigenvalues -- 3.22309 3.24171 3.26085 3.26571 3.26738 Beta virt. eigenvalues -- 3.27951 3.29909 3.32624 3.33827 3.35614 Beta virt. eigenvalues -- 3.37321 3.38017 3.39242 3.41760 3.42804 Beta virt. eigenvalues -- 3.44643 3.45487 3.46959 3.47253 3.48911 Beta virt. eigenvalues -- 3.50798 3.51410 3.52009 3.53066 3.54445 Beta virt. eigenvalues -- 3.55789 3.56044 3.57574 3.59325 3.60803 Beta virt. eigenvalues -- 3.61813 3.62105 3.63678 3.65177 3.66717 Beta virt. eigenvalues -- 3.67822 3.69491 3.70509 3.71819 3.72799 Beta virt. eigenvalues -- 3.73579 3.75262 3.76266 3.76922 3.78586 Beta virt. eigenvalues -- 3.79399 3.80297 3.82064 3.82490 3.83839 Beta virt. eigenvalues -- 3.84612 3.86908 3.88179 3.89721 3.92459 Beta virt. eigenvalues -- 3.95174 3.96063 3.97170 3.98438 3.99135 Beta virt. eigenvalues -- 4.00105 4.01110 4.03307 4.04584 4.05690 Beta virt. eigenvalues -- 4.06602 4.07405 4.09275 4.10021 4.12189 Beta virt. eigenvalues -- 4.12503 4.13629 4.15279 4.15780 4.17149 Beta virt. eigenvalues -- 4.18662 4.19664 4.20024 4.21891 4.25014 Beta virt. eigenvalues -- 4.25902 4.28060 4.29464 4.31724 4.32716 Beta virt. eigenvalues -- 4.35101 4.36774 4.40030 4.40682 4.41712 Beta virt. eigenvalues -- 4.43347 4.43708 4.44384 4.47217 4.49977 Beta virt. eigenvalues -- 4.51028 4.53076 4.55309 4.56081 4.56935 Beta virt. eigenvalues -- 4.57746 4.59511 4.60830 4.61990 4.62852 Beta virt. eigenvalues -- 4.63926 4.64659 4.66139 4.67702 4.69998 Beta virt. eigenvalues -- 4.71914 4.72501 4.74207 4.75914 4.76177 Beta virt. eigenvalues -- 4.79019 4.82819 4.85354 4.86217 4.88125 Beta virt. eigenvalues -- 4.90347 4.91645 4.92988 4.94669 4.96486 Beta virt. eigenvalues -- 4.97169 4.97866 5.00070 5.02890 5.03857 Beta virt. eigenvalues -- 5.05157 5.06051 5.07066 5.07846 5.09573 Beta virt. eigenvalues -- 5.12437 5.13911 5.16678 5.17729 5.19889 Beta virt. eigenvalues -- 5.21247 5.21689 5.23446 5.25341 5.26379 Beta virt. eigenvalues -- 5.29256 5.30960 5.31951 5.32659 5.36129 Beta virt. eigenvalues -- 5.37854 5.39199 5.41767 5.44970 5.45717 Beta virt. eigenvalues -- 5.47638 5.48886 5.53490 5.54284 5.60635 Beta virt. eigenvalues -- 5.62292 5.64628 5.65975 5.67820 5.72865 Beta virt. eigenvalues -- 5.73886 5.77700 5.80360 5.85023 5.87364 Beta virt. eigenvalues -- 5.90546 5.92083 5.94289 5.95987 5.98534 Beta virt. eigenvalues -- 5.98917 6.01754 6.02343 6.06895 6.12344 Beta virt. eigenvalues -- 6.14968 6.21094 6.23139 6.24770 6.30446 Beta virt. eigenvalues -- 6.31706 6.36452 6.38885 6.42372 6.45332 Beta virt. eigenvalues -- 6.49843 6.50718 6.53637 6.54008 6.58319 Beta virt. eigenvalues -- 6.58830 6.59018 6.60882 6.65126 6.67880 Beta virt. eigenvalues -- 6.70284 6.72602 6.74728 6.77412 6.79110 Beta virt. eigenvalues -- 6.87120 6.92279 6.93510 6.95642 7.01547 Beta virt. eigenvalues -- 7.03620 7.04764 7.07787 7.09142 7.11473 Beta virt. eigenvalues -- 7.12563 7.14898 7.15940 7.17332 7.22093 Beta virt. eigenvalues -- 7.23553 7.31067 7.36421 7.40711 7.42463 Beta virt. eigenvalues -- 7.50880 7.54807 7.57169 7.66722 7.81267 Beta virt. eigenvalues -- 7.82990 7.90104 8.02457 8.11623 8.38518 Beta virt. eigenvalues -- 8.47341 8.64115 14.25760 14.87112 15.32817 Beta virt. eigenvalues -- 15.58621 17.24274 17.47718 18.03960 18.31683 Beta virt. eigenvalues -- 19.08732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.350684 0.421071 0.320780 0.509232 -0.550931 -0.198267 2 H 0.421071 0.377629 -0.014145 0.013483 -0.036591 -0.013637 3 H 0.320780 -0.014145 0.354685 -0.008914 0.031268 0.012588 4 H 0.509232 0.013483 -0.008914 0.366626 -0.093799 -0.031543 5 C -0.550931 -0.036591 0.031268 -0.093799 6.940225 0.440558 6 H -0.198267 -0.013637 0.012588 -0.031543 0.440558 0.553290 7 C 0.085941 -0.033926 -0.009092 0.009323 -0.476390 -0.130644 8 H -0.007249 -0.002194 0.002811 -0.001051 -0.062231 0.019526 9 C 0.014684 0.006010 -0.000416 0.004075 -0.048868 -0.030575 10 H 0.005459 -0.000479 -0.000779 0.000401 -0.044727 -0.006684 11 H -0.008000 -0.000620 -0.002068 -0.000733 0.026837 0.008704 12 C 0.016503 -0.000349 0.005306 -0.000038 -0.089522 -0.011749 13 H 0.020065 0.000876 0.001141 0.001673 -0.043150 -0.019108 14 H -0.005100 -0.000324 0.000459 -0.000393 0.020064 0.006257 15 H 0.003898 0.000147 0.000344 0.000178 -0.006430 -0.003117 16 O 0.111187 0.004684 -0.006851 0.012491 -0.499463 0.003965 17 O 0.006278 -0.001427 -0.001706 0.006771 -0.099375 -0.020376 18 H 0.024158 -0.001531 0.000592 0.002345 -0.037098 -0.000642 19 O -0.014919 0.003947 0.001385 -0.002129 0.190487 0.027975 20 O 0.001638 -0.001241 -0.000787 0.000314 0.019238 -0.003898 7 8 9 10 11 12 1 C 0.085941 -0.007249 0.014684 0.005459 -0.008000 0.016503 2 H -0.033926 -0.002194 0.006010 -0.000479 -0.000620 -0.000349 3 H -0.009092 0.002811 -0.000416 -0.000779 -0.002068 0.005306 4 H 0.009323 -0.001051 0.004075 0.000401 -0.000733 -0.000038 5 C -0.476390 -0.062231 -0.048868 -0.044727 0.026837 -0.089522 6 H -0.130644 0.019526 -0.030575 -0.006684 0.008704 -0.011749 7 C 6.034567 0.306638 -0.138893 -0.081955 -0.032761 0.045951 8 H 0.306638 0.727564 -0.232428 -0.077062 -0.015719 0.016211 9 C -0.138893 -0.232428 5.999011 0.535875 0.397775 -0.028204 10 H -0.081955 -0.077062 0.535875 0.550115 -0.020547 -0.057011 11 H -0.032761 -0.015719 0.397775 -0.020547 0.442282 -0.053906 12 C 0.045951 0.016211 -0.028204 -0.057011 -0.053906 5.967564 13 H -0.008205 -0.000265 0.025991 0.003730 -0.005684 0.336338 14 H -0.003620 0.004069 -0.047772 -0.026325 -0.008121 0.451630 15 H -0.019619 0.002933 0.020454 0.001073 0.000544 0.373848 16 O 0.141757 -0.003882 0.009433 0.003786 0.001852 0.004799 17 O 0.034589 -0.016839 0.003406 0.001023 0.000558 -0.000424 18 H -0.011244 0.006876 0.003717 0.000794 -0.000022 0.001700 19 O -0.244504 -0.121697 0.040733 0.020780 -0.007342 0.008380 20 O -0.101370 0.000369 -0.002044 -0.006333 0.005226 -0.008721 13 14 15 16 17 18 1 C 0.020065 -0.005100 0.003898 0.111187 0.006278 0.024158 2 H 0.000876 -0.000324 0.000147 0.004684 -0.001427 -0.001531 3 H 0.001141 0.000459 0.000344 -0.006851 -0.001706 0.000592 4 H 0.001673 -0.000393 0.000178 0.012491 0.006771 0.002345 5 C -0.043150 0.020064 -0.006430 -0.499463 -0.099375 -0.037098 6 H -0.019108 0.006257 -0.003117 0.003965 -0.020376 -0.000642 7 C -0.008205 -0.003620 -0.019619 0.141757 0.034589 -0.011244 8 H -0.000265 0.004069 0.002933 -0.003882 -0.016839 0.006876 9 C 0.025991 -0.047772 0.020454 0.009433 0.003406 0.003717 10 H 0.003730 -0.026325 0.001073 0.003786 0.001023 0.000794 11 H -0.005684 -0.008121 0.000544 0.001852 0.000558 -0.000022 12 C 0.336338 0.451630 0.373848 0.004799 -0.000424 0.001700 13 H 0.385202 -0.016450 0.009179 -0.000304 0.000585 0.000820 14 H -0.016450 0.403122 -0.014104 -0.000464 -0.000215 -0.000150 15 H 0.009179 -0.014104 0.350058 -0.000796 -0.000602 -0.000249 16 O -0.000304 -0.000464 -0.000796 8.860753 -0.281789 0.038558 17 O 0.000585 -0.000215 -0.000602 -0.281789 8.910297 0.059775 18 H 0.000820 -0.000150 -0.000249 0.038558 0.059775 0.478605 19 O 0.004990 -0.003010 0.015070 -0.018554 0.040628 0.025952 20 O -0.000152 -0.001167 -0.001899 0.034807 -0.210320 0.080420 19 20 1 C -0.014919 0.001638 2 H 0.003947 -0.001241 3 H 0.001385 -0.000787 4 H -0.002129 0.000314 5 C 0.190487 0.019238 6 H 0.027975 -0.003898 7 C -0.244504 -0.101370 8 H -0.121697 0.000369 9 C 0.040733 -0.002044 10 H 0.020780 -0.006333 11 H -0.007342 0.005226 12 C 0.008380 -0.008721 13 H 0.004990 -0.000152 14 H -0.003010 -0.001167 15 H 0.015070 -0.001899 16 O -0.018554 0.034807 17 O 0.040628 -0.210320 18 H 0.025952 0.080420 19 O 8.768030 -0.323815 20 O -0.323815 8.961876 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.021468 -0.001452 0.003528 -0.002896 0.022389 0.003527 2 H -0.001452 0.001932 0.000149 0.000093 -0.001791 -0.000364 3 H 0.003528 0.000149 -0.000495 0.000292 -0.003089 0.000054 4 H -0.002896 0.000093 0.000292 0.001329 0.002123 -0.000449 5 C 0.022389 -0.001791 -0.003089 0.002123 -0.012901 -0.004920 6 H 0.003527 -0.000364 0.000054 -0.000449 -0.004920 0.002554 7 C 0.003854 0.003140 0.000194 0.001131 -0.005860 -0.001149 8 H -0.004749 0.000021 -0.000050 -0.000349 0.009710 0.002964 9 C -0.002283 -0.000919 -0.000002 -0.000164 -0.001654 -0.002632 10 H 0.000300 -0.000344 -0.000229 0.000047 -0.002968 -0.000170 11 H 0.000782 -0.000101 0.000076 0.000009 0.000884 -0.000650 12 C -0.000561 0.000050 -0.000131 0.000014 0.000524 0.001419 13 H -0.000485 -0.000040 0.000005 -0.000072 -0.000121 -0.000016 14 H 0.000151 0.000041 0.000019 0.000014 -0.000047 -0.000030 15 H -0.000356 -0.000035 -0.000048 -0.000027 0.000664 0.000371 16 O -0.009336 0.000567 0.000129 -0.000281 -0.002788 0.005906 17 O 0.005283 -0.001178 0.000565 -0.000172 -0.000217 -0.001173 18 H -0.003362 -0.000345 -0.000067 -0.000305 0.000540 -0.000198 19 O 0.001548 -0.000114 -0.000072 0.000162 -0.013122 -0.000328 20 O 0.000393 -0.000328 -0.000055 0.000069 0.015609 0.000152 7 8 9 10 11 12 1 C 0.003854 -0.004749 -0.002283 0.000300 0.000782 -0.000561 2 H 0.003140 0.000021 -0.000919 -0.000344 -0.000101 0.000050 3 H 0.000194 -0.000050 -0.000002 -0.000229 0.000076 -0.000131 4 H 0.001131 -0.000349 -0.000164 0.000047 0.000009 0.000014 5 C -0.005860 0.009710 -0.001654 -0.002968 0.000884 0.000524 6 H -0.001149 0.002964 -0.002632 -0.000170 -0.000650 0.001419 7 C 0.013665 0.001118 0.002544 -0.022355 0.004469 -0.002365 8 H 0.001118 -0.000791 -0.004940 -0.000724 0.002139 -0.001053 9 C 0.002544 -0.004940 0.004867 0.003640 -0.002903 0.001561 10 H -0.022355 -0.000724 0.003640 0.018433 -0.006590 0.002846 11 H 0.004469 0.002139 -0.002903 -0.006590 0.003257 0.000009 12 C -0.002365 -0.001053 0.001561 0.002846 0.000009 -0.002954 13 H 0.000869 -0.000389 0.000140 0.000555 0.000178 0.000120 14 H -0.000184 -0.000009 0.000087 -0.001107 0.000394 0.000038 15 H 0.000671 -0.000113 -0.000152 0.000264 0.000530 -0.000935 16 O -0.008476 -0.000611 0.003130 0.001208 -0.000288 -0.000390 17 O 0.007179 0.006053 -0.001887 -0.001058 -0.000039 0.000549 18 H 0.005659 -0.001442 -0.003336 -0.000482 -0.000022 -0.000390 19 O -0.007679 -0.003389 0.002701 0.013264 -0.002282 0.001855 20 O -0.009254 0.001836 0.002916 -0.001819 0.000426 -0.000100 13 14 15 16 17 18 1 C -0.000485 0.000151 -0.000356 -0.009336 0.005283 -0.003362 2 H -0.000040 0.000041 -0.000035 0.000567 -0.001178 -0.000345 3 H 0.000005 0.000019 -0.000048 0.000129 0.000565 -0.000067 4 H -0.000072 0.000014 -0.000027 -0.000281 -0.000172 -0.000305 5 C -0.000121 -0.000047 0.000664 -0.002788 -0.000217 0.000540 6 H -0.000016 -0.000030 0.000371 0.005906 -0.001173 -0.000198 7 C 0.000869 -0.000184 0.000671 -0.008476 0.007179 0.005659 8 H -0.000389 -0.000009 -0.000113 -0.000611 0.006053 -0.001442 9 C 0.000140 0.000087 -0.000152 0.003130 -0.001887 -0.003336 10 H 0.000555 -0.001107 0.000264 0.001208 -0.001058 -0.000482 11 H 0.000178 0.000394 0.000530 -0.000288 -0.000039 -0.000022 12 C 0.000120 0.000038 -0.000935 -0.000390 0.000549 -0.000390 13 H 0.000144 -0.000052 -0.000821 0.000193 -0.000025 -0.000106 14 H -0.000052 0.001443 -0.000502 -0.000134 0.000076 0.000015 15 H -0.000821 -0.000502 0.000703 0.000435 -0.000171 0.000002 16 O 0.000193 -0.000134 0.000435 0.270254 -0.075882 -0.005762 17 O -0.000025 0.000076 -0.000171 -0.075882 0.445839 0.028657 18 H -0.000106 0.000015 0.000002 -0.005762 0.028657 -0.108533 19 O -0.000187 -0.000158 -0.000924 -0.029707 0.023444 -0.004236 20 O 0.000086 -0.000027 0.000426 0.028251 -0.078754 0.023539 19 20 1 C 0.001548 0.000393 2 H -0.000114 -0.000328 3 H -0.000072 -0.000055 4 H 0.000162 0.000069 5 C -0.013122 0.015609 6 H -0.000328 0.000152 7 C -0.007679 -0.009254 8 H -0.003389 0.001836 9 C 0.002701 0.002916 10 H 0.013264 -0.001819 11 H -0.002282 0.000426 12 C 0.001855 -0.000100 13 H -0.000187 0.000086 14 H -0.000158 -0.000027 15 H -0.000924 0.000426 16 O -0.029707 0.028251 17 O 0.023444 -0.078754 18 H -0.004236 0.023539 19 O 0.271286 -0.075559 20 O -0.075559 0.453183 Mulliken charges and spin densities: 1 2 1 C -1.107113 -0.005192 2 H 0.278618 -0.001018 3 H 0.313399 0.000773 4 H 0.211689 0.000569 5 C 0.419901 0.002965 6 H 0.397376 0.004868 7 C 0.633455 -0.012827 8 H 0.453621 0.005232 9 C -0.531964 0.000714 10 H 0.198867 0.002712 11 H 0.271744 0.000278 12 C -0.978308 0.000108 13 H 0.302726 -0.000023 14 H 0.241616 0.000028 15 H 0.269086 -0.000018 16 O -0.415970 0.176421 17 O -0.430837 0.357090 18 H 0.326623 -0.070173 19 O -0.412389 0.176500 20 O -0.442140 0.360993 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.303407 -0.004869 5 C 0.817277 0.007833 7 C 1.087076 -0.007595 9 C -0.061353 0.003705 12 C -0.164880 0.000094 16 O -0.415970 0.176421 17 O -0.430837 0.357090 19 O -0.412389 0.176500 20 O -0.115518 0.290820 Electronic spatial extent (au): = 1255.9090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9653 Y= 2.9907 Z= -1.3029 Tot= 4.4085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5275 YY= -56.3660 ZZ= -54.6559 XY= 0.5765 XZ= -1.2898 YZ= 0.2656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6777 YY= -0.5162 ZZ= 1.1939 XY= 0.5765 XZ= -1.2898 YZ= 0.2656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7667 YYY= 3.9013 ZZZ= 0.5402 XYY= 5.2159 XXY= -5.0474 XXZ= -4.2359 XZZ= 2.6660 YZZ= -2.6442 YYZ= 2.1891 XYZ= -0.1205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.8289 YYYY= -544.9130 ZZZZ= -193.9085 XXXY= -6.7235 XXXZ= 0.0139 YYYX= 4.5879 YYYZ= 3.3729 ZZZX= 2.3045 ZZZY= 4.8153 XXYY= -226.3557 XXZZ= -178.5626 YYZZ= -118.7828 XXYZ= 2.6932 YYXZ= 3.8190 ZZXY= -1.2849 N-N= 5.223819599633D+02 E-N=-2.211235747426D+03 KE= 4.949876056819D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00212 -2.38229 -0.85006 -0.79465 2 H(1) 0.00014 0.62763 0.22395 0.20935 3 H(1) 0.00010 0.45317 0.16170 0.15116 4 H(1) 0.00046 2.03934 0.72769 0.68025 5 C(13) 0.00189 2.12704 0.75898 0.70951 6 H(1) -0.00038 -1.67977 -0.59938 -0.56031 7 C(13) -0.00083 -0.93812 -0.33474 -0.31292 8 H(1) -0.00004 -0.18810 -0.06712 -0.06274 9 C(13) -0.00002 -0.02508 -0.00895 -0.00837 10 H(1) 0.00017 0.76966 0.27463 0.25673 11 H(1) 0.00021 0.94352 0.33667 0.31472 12 C(13) -0.00019 -0.21195 -0.07563 -0.07070 13 H(1) 0.00000 -0.00248 -0.00089 -0.00083 14 H(1) 0.00002 0.09767 0.03485 0.03258 15 H(1) -0.00001 -0.04630 -0.01652 -0.01545 16 O(17) 0.02702 -16.38108 -5.84518 -5.46414 17 O(17) -0.00734 4.45036 1.58800 1.48448 18 H(1) -0.02502 -111.83772 -39.90648 -37.30505 19 O(17) 0.02622 -15.89623 -5.67217 -5.30241 20 O(17) -0.00487 2.95193 1.05332 0.98466 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004241 0.002562 0.001679 2 Atom -0.003300 0.003209 0.000091 3 Atom -0.000368 0.001785 -0.001417 4 Atom -0.002732 0.005925 -0.003192 5 Atom -0.002166 0.006323 -0.004157 6 Atom 0.004881 0.001564 -0.006445 7 Atom 0.000711 0.001847 -0.002558 8 Atom -0.003172 0.001003 0.002168 9 Atom 0.003157 0.000539 -0.003695 10 Atom 0.003644 -0.002233 -0.001411 11 Atom 0.001095 0.000204 -0.001298 12 Atom 0.003338 -0.001153 -0.002184 13 Atom 0.001845 -0.000480 -0.001364 14 Atom 0.001915 -0.000779 -0.001136 15 Atom 0.004264 -0.002622 -0.001642 16 Atom -0.090818 0.576438 -0.485620 17 Atom -0.121710 0.919698 -0.797988 18 Atom 0.011960 0.067044 -0.079005 19 Atom 0.065825 -0.168646 0.102821 20 Atom 0.140532 -0.102573 -0.037959 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003553 0.001602 -0.004373 2 Atom -0.001907 0.001349 -0.005640 3 Atom -0.002144 0.000904 -0.001629 4 Atom -0.001137 0.000271 -0.001147 5 Atom -0.003299 0.007422 0.002720 6 Atom -0.006105 -0.002424 0.003068 7 Atom -0.005354 0.005728 -0.004264 8 Atom -0.001746 0.005308 -0.007674 9 Atom -0.005492 0.002144 -0.000827 10 Atom -0.001918 0.003497 -0.000866 11 Atom -0.002099 0.001341 -0.001075 12 Atom -0.001970 -0.001003 0.000652 13 Atom -0.001879 -0.001243 0.000920 14 Atom -0.000920 -0.000301 0.000153 15 Atom -0.000866 -0.002934 0.000733 16 Atom 0.625487 -0.035727 -0.107747 17 Atom 1.105774 -0.107868 -0.181224 18 Atom 0.124506 0.025512 0.047405 19 Atom 0.419333 0.601252 0.412435 20 Atom 0.843979 0.877684 0.755077 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.774 -0.276 -0.258 0.9099 0.4123 0.0463 1 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 -0.2864 0.5435 0.7890 Bcc 0.0077 1.031 0.368 0.344 -0.3001 0.7312 -0.6126 Baa -0.0042 -2.249 -0.803 -0.750 0.1773 0.6238 0.7612 2 H(1) Bbb -0.0038 -2.011 -0.717 -0.671 0.9631 0.0493 -0.2647 Bcc 0.0080 4.260 1.520 1.421 -0.2026 0.7801 -0.5920 Baa -0.0021 -1.121 -0.400 -0.374 -0.0096 0.3820 0.9241 3 H(1) Bbb -0.0017 -0.893 -0.319 -0.298 0.8718 0.4558 -0.1793 Bcc 0.0038 2.014 0.719 0.672 -0.4897 0.8040 -0.3374 Baa -0.0034 -1.797 -0.641 -0.600 -0.2536 0.0879 0.9633 4 H(1) Bbb -0.0028 -1.520 -0.542 -0.507 0.9587 0.1554 0.2382 Bcc 0.0062 3.317 1.184 1.107 -0.1287 0.9839 -0.1237 Baa -0.0116 -1.562 -0.557 -0.521 -0.6484 -0.2290 0.7261 5 C(13) Bbb 0.0042 0.561 0.200 0.187 0.6978 0.2026 0.6870 Bcc 0.0075 1.001 0.357 0.334 -0.3045 0.9521 0.0284 Baa -0.0075 -4.001 -1.428 -1.335 0.0413 -0.2953 0.9545 6 H(1) Bbb -0.0029 -1.550 -0.553 -0.517 0.6424 0.7396 0.2010 Bcc 0.0104 5.551 1.981 1.852 0.7653 -0.6049 -0.2202 Baa -0.0069 -0.924 -0.330 -0.308 -0.5847 0.0372 0.8104 7 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 0.5217 0.7823 0.3404 Bcc 0.0105 1.404 0.501 0.468 -0.6213 0.6218 -0.4768 Baa -0.0078 -4.178 -1.491 -1.394 -0.5852 0.4628 0.6659 8 H(1) Bbb -0.0033 -1.759 -0.628 -0.587 0.7357 0.6484 0.1959 Bcc 0.0111 5.937 2.118 1.980 0.3411 -0.6045 0.7199 Baa -0.0046 -0.623 -0.222 -0.208 -0.4947 -0.4014 0.7708 9 C(13) Bbb -0.0033 -0.439 -0.157 -0.146 0.3879 0.6917 0.6092 Bcc 0.0079 1.061 0.379 0.354 0.7777 -0.6003 0.1865 Baa -0.0032 -1.718 -0.613 -0.573 -0.4895 -0.2078 0.8469 10 H(1) Bbb -0.0027 -1.467 -0.524 -0.489 0.1191 0.9461 0.3010 Bcc 0.0060 3.185 1.137 1.062 0.8638 -0.2482 0.4384 Baa -0.0019 -1.027 -0.366 -0.342 -0.2785 0.1997 0.9394 11 H(1) Bbb -0.0015 -0.799 -0.285 -0.266 0.6235 0.7816 0.0187 Bcc 0.0034 1.825 0.651 0.609 0.7305 -0.5910 0.3422 Baa -0.0025 -0.336 -0.120 -0.112 0.0151 -0.4177 0.9084 12 C(13) Bbb -0.0018 -0.240 -0.086 -0.080 0.3956 0.8369 0.3783 Bcc 0.0043 0.576 0.205 0.192 0.9183 -0.3536 -0.1779 Baa -0.0019 -1.038 -0.370 -0.346 0.0399 -0.4942 0.8684 13 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 0.5636 0.7288 0.3888 Bcc 0.0034 1.807 0.645 0.603 0.8251 -0.4739 -0.3076 Baa -0.0012 -0.637 -0.227 -0.212 -0.0318 -0.4061 0.9133 14 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 0.3095 0.8648 0.3953 Bcc 0.0022 1.191 0.425 0.397 0.9504 -0.2953 -0.0982 Baa -0.0032 -1.683 -0.601 -0.561 0.2103 -0.6555 0.7253 15 H(1) Bbb -0.0025 -1.313 -0.468 -0.438 0.3454 0.7439 0.5721 Bcc 0.0056 2.996 1.069 0.999 0.9146 -0.1302 -0.3829 Baa -0.5085 36.796 13.130 12.274 -0.3982 0.3151 0.8615 16 O(17) Bbb -0.4517 32.684 11.662 10.902 0.7612 -0.4105 0.5020 Bcc 0.9602 -69.479 -24.792 -23.176 0.5118 0.8557 -0.0764 Baa -0.8267 59.817 21.344 19.953 0.7100 -0.5009 -0.4949 17 O(17) Bbb -0.8128 58.814 20.986 19.618 0.4595 -0.2029 0.8647 Bcc 1.6395 -118.631 -42.330 -39.571 0.5335 0.8414 -0.0862 Baa -0.0986 -52.609 -18.772 -17.549 0.4330 -0.5334 0.7266 18 H(1) Bbb -0.0793 -42.331 -15.105 -14.120 0.6660 -0.3538 -0.6567 Bcc 0.1779 94.940 33.877 31.669 0.6074 0.7683 0.2021 Baa -0.5202 37.641 13.431 12.556 0.7691 -0.2087 -0.6041 19 O(17) Bbb -0.4653 33.667 12.013 11.230 -0.1414 0.8662 -0.4793 Bcc 0.9855 -71.308 -25.444 -23.786 0.6233 0.4540 0.6367 Baa -0.8351 60.424 21.561 20.155 0.7668 -0.5597 -0.3142 20 O(17) Bbb -0.8257 59.748 21.319 19.930 -0.1455 -0.6283 0.7643 Bcc 1.6608 -120.172 -42.880 -40.085 0.6251 0.5404 0.5632 --------------------------------------------------------------------------------- 1\1\GINC-NODE376\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.7114205565,2.147883063,-0.5237083274\H,1.4036498205,1. 8414767821,-1.3067416584\H,-0.1579967152,2.6133796057,-0.9890899441\H, 1.1997882642,2.8879121837,0.1074742868\C,0.2830529696,0.9516159034,0.2 959085179\H,-0.3265235,1.2622221457,1.143883498\C,-0.4607186577,-0.113 6511539,-0.5147007066\H,-0.0262197398,-0.1994846349,-1.5109126431\C,-1 .9608483359,0.1088635227,-0.6289093924\H,-2.3505547489,-0.6450031878,- 1.3138284325\H,-2.1149721255,1.0759022577,-1.1137870725\C,-2.731194363 8,0.049767422,0.6863797165\H,-2.4496625987,0.8524425068,1.3676960627\H ,-3.7989867056,0.1466003906,0.4956189353\H,-2.5651356064,-0.8981559996 ,1.1954875528\O,1.4018524689,0.3368640784,0.9750724626\O,2.2606075707, -0.2383111637,0.0955221206\H,1.6870724751,-1.2260571057,-0.2462314668\ O,-0.2343854585,-1.3834844071,0.1421509924\O,0.8304464305,-2.012888209 1,-0.4151945017\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8319245\S2 =0.757717\S2-1=0.\S2A=0.750035\RMSD=7.676e-09\RMSF=1.164e-05\Dipole=-1 .1614308,1.1794903,-0.517886\Quadrupole=-0.4966775,-0.3857991,0.882476 6,0.4263565,-0.9622857,0.2046479\PG=C01 [X(C5H11O4)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 3 days 21 hours 48 minutes 8.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 17:06:14 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-ts060.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.7114205565,2.147883063,-0.5237083274 H,0,1.4036498205,1.8414767821,-1.3067416584 H,0,-0.1579967152,2.6133796057,-0.9890899441 H,0,1.1997882642,2.8879121837,0.1074742868 C,0,0.2830529696,0.9516159034,0.2959085179 H,0,-0.3265235,1.2622221457,1.143883498 C,0,-0.4607186577,-0.1136511539,-0.5147007066 H,0,-0.0262197398,-0.1994846349,-1.5109126431 C,0,-1.9608483359,0.1088635227,-0.6289093924 H,0,-2.3505547489,-0.6450031878,-1.3138284325 H,0,-2.1149721255,1.0759022577,-1.1137870725 C,0,-2.7311943638,0.049767422,0.6863797165 H,0,-2.4496625987,0.8524425068,1.3676960627 H,0,-3.7989867056,0.1466003906,0.4956189353 H,0,-2.5651356064,-0.8981559996,1.1954875528 O,0,1.4018524689,0.3368640784,0.9750724626 O,0,2.2606075707,-0.2383111637,0.0955221206 H,0,1.6870724751,-1.2260571057,-0.2462314668 O,0,-0.2343854585,-1.3834844071,0.1421509924 O,0,0.8304464305,-2.0128882091,-0.4151945017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5121 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5314 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.446 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5208 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4475 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0927 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5254 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3572 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1922 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1754 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3567 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6629 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.847 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.3159 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3608 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.0708 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5304 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.783 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.6418 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.8236 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7885 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.867 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.1882 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 110.1751 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.6486 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.1041 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6341 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.4558 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.4616 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.3679 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.5737 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.3223 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.42 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5293 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2225 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3368 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.9184 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0944 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.2961 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0306 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.992 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.4299 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.4442 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.1644 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.0776 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.6776 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 174.1094 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -61.7359 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 62.4433 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -65.9858 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 58.1688 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -177.652 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.6799 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 177.8345 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -57.9863 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 37.2739 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -86.9527 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 152.6669 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 161.9649 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 37.7383 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -82.6421 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -88.3191 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 147.4543 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 27.0739 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -67.4723 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 174.7478 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 59.1648 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 173.8116 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 59.6234 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -63.8117 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 49.2987 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -64.8896 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 171.6754 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -66.562 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 179.2498 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 55.8147 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -93.7049 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 24.1449 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 142.0484 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 64.7579 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -175.8512 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -56.3845 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -174.0287 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -54.6377 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 64.8289 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -57.2661 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 62.1248 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -178.4085 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -74.6561 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 14.255 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 1.1269 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 58.72 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711421 2.147883 -0.523708 2 1 0 1.403650 1.841477 -1.306742 3 1 0 -0.157997 2.613380 -0.989090 4 1 0 1.199788 2.887912 0.107474 5 6 0 0.283053 0.951616 0.295909 6 1 0 -0.326523 1.262222 1.143883 7 6 0 -0.460719 -0.113651 -0.514701 8 1 0 -0.026220 -0.199485 -1.510913 9 6 0 -1.960848 0.108864 -0.628909 10 1 0 -2.350555 -0.645003 -1.313828 11 1 0 -2.114972 1.075902 -1.113787 12 6 0 -2.731194 0.049767 0.686380 13 1 0 -2.449663 0.852443 1.367696 14 1 0 -3.798987 0.146600 0.495619 15 1 0 -2.565136 -0.898156 1.195488 16 8 0 1.401852 0.336864 0.975072 17 8 0 2.260608 -0.238311 0.095522 18 1 0 1.687072 -1.226057 -0.246231 19 8 0 -0.234385 -1.383484 0.142151 20 8 0 0.830446 -2.012888 -0.415195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089131 0.000000 3 H 1.090483 1.770728 0.000000 4 H 1.088365 1.771043 1.766749 0.000000 5 C 1.512060 2.148506 2.146440 2.150617 0.000000 6 H 2.154666 3.055258 2.530534 2.458992 1.089551 7 C 2.547259 2.815266 2.784490 3.486225 1.531365 8 H 2.651192 2.500347 2.863891 3.695171 2.164552 9 C 3.362988 3.844640 3.106864 4.272587 2.569166 10 H 4.219028 4.502964 3.940790 5.206393 3.475102 11 H 3.079908 3.606111 2.491814 3.970201 2.784459 12 C 4.209275 4.927443 4.000082 4.882911 3.170408 13 H 3.904872 4.793623 3.729219 4.364606 2.937056 14 H 5.038644 5.760949 4.641785 5.714298 4.165451 15 H 4.792683 5.433047 4.785141 5.449104 3.513272 16 O 2.450067 2.733229 3.387268 2.702111 1.445993 17 O 2.911589 2.650705 3.893349 3.301326 2.316636 18 H 3.523118 3.258032 4.324048 4.157800 2.647158 19 O 3.715975 3.896514 4.154571 4.505872 2.396680 20 O 4.163888 3.997443 4.765368 4.942412 3.097352 6 7 8 9 10 6 H 0.000000 7 C 2.159152 0.000000 8 H 3.045441 1.090227 0.000000 9 C 2.672835 1.520837 2.148440 0.000000 10 H 3.711409 2.119533 2.374839 1.090550 0.000000 11 H 2.886233 2.123793 2.479356 1.092714 1.748437 12 C 2.731629 2.573783 3.493867 1.525422 2.151378 13 H 2.173875 2.903903 3.907175 2.185928 3.072904 14 H 3.704438 3.497501 4.287157 2.155166 2.449223 15 H 3.111476 2.822900 3.776088 2.169718 2.531165 16 O 1.967757 2.427253 2.916707 3.732626 4.503742 17 O 3.169213 2.791689 2.794945 4.297211 4.838852 18 H 3.489774 2.433625 2.364030 3.903304 4.216612 19 O 2.830498 1.447466 2.043969 2.408799 2.672715 20 O 3.807316 2.298719 2.285368 3.512667 3.577348 11 12 13 14 15 11 H 0.000000 12 C 2.161778 0.000000 13 H 2.513903 1.089835 0.000000 14 H 2.507926 1.089012 1.754824 0.000000 15 H 3.071205 1.088726 1.762834 1.761738 0.000000 16 O 4.156629 4.153052 3.905655 5.226357 4.160631 17 O 4.726022 5.034897 4.999481 6.084975 4.993307 18 H 4.528489 4.692395 4.902805 5.703628 4.501927 19 O 3.341043 2.929923 3.377689 3.895187 2.603355 20 O 4.324829 4.260669 4.706159 5.188894 3.920064 16 17 18 19 20 16 O 0.000000 17 O 1.357165 0.000000 18 H 2.003910 1.192216 0.000000 19 O 2.516075 2.745649 1.966628 0.000000 20 O 2.789388 2.335662 1.175355 1.356706 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708056 2.148876 -0.521699 2 1 0 1.399609 1.846671 -1.306959 3 1 0 -0.163992 2.612428 -0.984089 4 1 0 1.195254 2.889138 0.110114 5 6 0 0.285640 0.949250 0.296096 6 1 0 -0.323132 1.255791 1.146125 7 6 0 -0.456232 -0.116719 -0.515331 8 1 0 -0.023641 -0.198755 -1.512692 9 6 0 -1.957371 0.100860 -0.625723 10 1 0 -2.345980 -0.652774 -1.311521 11 1 0 -2.115909 1.068472 -1.108027 12 6 0 -2.724600 0.036071 0.691119 13 1 0 -2.444342 0.838146 1.373664 14 1 0 -3.793140 0.129643 0.502933 15 1 0 -2.554140 -0.912441 1.197670 16 8 0 1.408057 0.336816 0.971374 17 8 0 2.266851 -0.233357 0.088611 18 1 0 1.695981 -1.222294 -0.254159 19 8 0 -0.224058 -1.387269 0.138088 20 8 0 0.841711 -2.011697 -0.423051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1193867 1.3931406 1.0047276 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 522.3942686143 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 522.3819599633 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts060.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.831924487 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.84845761D+02 **** Warning!!: The largest beta MO coefficient is 0.95282325D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.95D+01 4.74D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D+01 4.31D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D+00 2.36D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.84D-02 2.08D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 4.56D-04 2.18D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 7.70D-06 2.30D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-07 2.68D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-09 2.18D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-11 2.25D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-13 2.09D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.92D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.71D-15 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 94.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35596 -19.35299 -19.32429 -19.32001 -10.36472 Alpha occ. eigenvalues -- -10.36329 -10.30937 -10.29626 -10.28946 -1.29614 Alpha occ. eigenvalues -- -1.26406 -1.03724 -0.97705 -0.90795 -0.86588 Alpha occ. eigenvalues -- -0.80023 -0.74800 -0.68721 -0.66468 -0.62586 Alpha occ. eigenvalues -- -0.62277 -0.58429 -0.55696 -0.54682 -0.53409 Alpha occ. eigenvalues -- -0.52699 -0.52213 -0.50095 -0.49271 -0.47177 Alpha occ. eigenvalues -- -0.45587 -0.45072 -0.43687 -0.40213 -0.38257 Alpha occ. eigenvalues -- -0.36946 -0.35297 Alpha virt. eigenvalues -- 0.02535 0.03406 0.03485 0.04554 0.05267 Alpha virt. eigenvalues -- 0.05436 0.05870 0.06452 0.06972 0.07776 Alpha virt. eigenvalues -- 0.08150 0.09699 0.10456 0.10473 0.11159 Alpha virt. eigenvalues -- 0.11434 0.11821 0.12360 0.12985 0.13350 Alpha virt. eigenvalues -- 0.13732 0.14064 0.14421 0.14708 0.14991 Alpha virt. eigenvalues -- 0.15049 0.15574 0.15939 0.16238 0.17681 Alpha virt. eigenvalues -- 0.18458 0.18924 0.19491 0.19669 0.20776 Alpha virt. eigenvalues -- 0.21307 0.21918 0.22195 0.22447 0.23335 Alpha virt. eigenvalues -- 0.23690 0.23934 0.24176 0.24988 0.26125 Alpha virt. eigenvalues -- 0.26536 0.26714 0.26911 0.27759 0.27974 Alpha virt. eigenvalues -- 0.28396 0.29295 0.29742 0.30164 0.30291 Alpha virt. eigenvalues -- 0.31256 0.31836 0.32155 0.32321 0.33206 Alpha virt. eigenvalues -- 0.34112 0.34444 0.34764 0.35605 0.35782 Alpha virt. eigenvalues -- 0.36307 0.37068 0.37420 0.37635 0.38118 Alpha virt. eigenvalues -- 0.38438 0.38465 0.39042 0.39297 0.40122 Alpha virt. eigenvalues -- 0.40232 0.41578 0.41671 0.41972 0.42485 Alpha virt. eigenvalues -- 0.43404 0.43822 0.44595 0.44855 0.45122 Alpha virt. eigenvalues -- 0.45320 0.45691 0.46333 0.46559 0.47895 Alpha virt. eigenvalues -- 0.48212 0.48552 0.49752 0.49893 0.50761 Alpha virt. eigenvalues -- 0.51018 0.51889 0.52055 0.52829 0.52910 Alpha virt. eigenvalues -- 0.53384 0.54716 0.54983 0.55560 0.55827 Alpha virt. eigenvalues -- 0.56634 0.57024 0.57446 0.57871 0.58412 Alpha virt. eigenvalues -- 0.59770 0.60290 0.60367 0.60987 0.62218 Alpha virt. eigenvalues -- 0.62821 0.62916 0.63870 0.64480 0.65440 Alpha virt. eigenvalues -- 0.65703 0.66319 0.66664 0.67553 0.68166 Alpha virt. eigenvalues -- 0.69430 0.70568 0.71595 0.72259 0.73398 Alpha virt. eigenvalues -- 0.74084 0.74754 0.75507 0.76130 0.76692 Alpha virt. eigenvalues -- 0.77194 0.77796 0.78818 0.79068 0.80695 Alpha virt. eigenvalues -- 0.80762 0.81878 0.82181 0.82720 0.82852 Alpha virt. eigenvalues -- 0.83527 0.84369 0.85212 0.86122 0.86566 Alpha virt. eigenvalues -- 0.86832 0.87638 0.88113 0.88981 0.89626 Alpha virt. eigenvalues -- 0.90296 0.90530 0.90900 0.91203 0.92236 Alpha virt. eigenvalues -- 0.93045 0.93362 0.94142 0.94696 0.95827 Alpha virt. eigenvalues -- 0.96534 0.96651 0.97251 0.98535 0.99270 Alpha virt. eigenvalues -- 0.99303 1.00280 1.00458 1.01186 1.02019 Alpha virt. eigenvalues -- 1.02385 1.03351 1.04056 1.04920 1.06237 Alpha virt. eigenvalues -- 1.06562 1.06770 1.07498 1.08485 1.08647 Alpha virt. eigenvalues -- 1.09867 1.10896 1.11538 1.12609 1.13168 Alpha virt. eigenvalues -- 1.14000 1.14035 1.14584 1.14990 1.16324 Alpha virt. eigenvalues -- 1.16827 1.17828 1.18156 1.19474 1.20641 Alpha virt. eigenvalues -- 1.21043 1.21383 1.22118 1.22177 1.23929 Alpha virt. eigenvalues -- 1.24570 1.24850 1.26186 1.26963 1.27663 Alpha virt. eigenvalues -- 1.28106 1.28913 1.30011 1.31176 1.31554 Alpha virt. eigenvalues -- 1.32553 1.33234 1.33971 1.35427 1.36354 Alpha virt. eigenvalues -- 1.37144 1.37695 1.38868 1.39248 1.39954 Alpha virt. eigenvalues -- 1.40416 1.41025 1.41435 1.42690 1.43938 Alpha virt. eigenvalues -- 1.45174 1.45985 1.46698 1.46831 1.47021 Alpha virt. eigenvalues -- 1.48053 1.48563 1.49626 1.50173 1.51067 Alpha virt. eigenvalues -- 1.51217 1.51932 1.53144 1.53951 1.54998 Alpha virt. eigenvalues -- 1.55539 1.56151 1.56200 1.57641 1.58075 Alpha virt. eigenvalues -- 1.59157 1.59360 1.60467 1.60792 1.61814 Alpha virt. eigenvalues -- 1.62573 1.63566 1.63875 1.64830 1.65788 Alpha virt. eigenvalues -- 1.66764 1.67295 1.67897 1.68687 1.69119 Alpha virt. eigenvalues -- 1.69813 1.71827 1.71998 1.72122 1.73490 Alpha virt. eigenvalues -- 1.73985 1.74860 1.76040 1.76979 1.77588 Alpha virt. eigenvalues -- 1.77875 1.79124 1.79497 1.80473 1.81058 Alpha virt. eigenvalues -- 1.81295 1.82698 1.83957 1.84821 1.86804 Alpha virt. eigenvalues -- 1.87019 1.88114 1.88626 1.89062 1.90944 Alpha virt. eigenvalues -- 1.91429 1.93469 1.93706 1.95055 1.96516 Alpha virt. eigenvalues -- 1.97565 1.98069 1.98342 1.99924 2.01381 Alpha virt. eigenvalues -- 2.01530 2.03811 2.04506 2.06557 2.06990 Alpha virt. eigenvalues -- 2.09685 2.10260 2.10583 2.10960 2.11720 Alpha virt. eigenvalues -- 2.13258 2.14568 2.15216 2.16248 2.17725 Alpha virt. eigenvalues -- 2.18503 2.19774 2.21001 2.21165 2.21528 Alpha virt. eigenvalues -- 2.22052 2.22410 2.23967 2.25829 2.26812 Alpha virt. eigenvalues -- 2.27313 2.28221 2.29974 2.30477 2.32611 Alpha virt. eigenvalues -- 2.33469 2.35997 2.36275 2.37461 2.37959 Alpha virt. eigenvalues -- 2.40131 2.41223 2.43072 2.44253 2.46022 Alpha virt. eigenvalues -- 2.47100 2.49608 2.50293 2.50522 2.54028 Alpha virt. eigenvalues -- 2.54223 2.54997 2.56810 2.57625 2.60326 Alpha virt. eigenvalues -- 2.62026 2.64525 2.66539 2.67138 2.68803 Alpha virt. eigenvalues -- 2.69784 2.71987 2.74407 2.77326 2.78872 Alpha virt. eigenvalues -- 2.80812 2.83485 2.84694 2.85466 2.89378 Alpha virt. eigenvalues -- 2.90326 2.92469 2.93390 2.94773 2.96341 Alpha virt. eigenvalues -- 2.96947 3.01302 3.01968 3.04093 3.05604 Alpha virt. eigenvalues -- 3.07910 3.08620 3.09551 3.11389 3.14770 Alpha virt. eigenvalues -- 3.15575 3.17988 3.18631 3.20484 3.22077 Alpha virt. eigenvalues -- 3.24013 3.25868 3.26329 3.26495 3.27828 Alpha virt. eigenvalues -- 3.29507 3.32451 3.33586 3.35259 3.37085 Alpha virt. eigenvalues -- 3.37775 3.39084 3.41626 3.42697 3.44514 Alpha virt. eigenvalues -- 3.45428 3.46744 3.47207 3.48544 3.50686 Alpha virt. eigenvalues -- 3.51284 3.51896 3.52988 3.54370 3.55696 Alpha virt. eigenvalues -- 3.55980 3.57480 3.59278 3.60697 3.61706 Alpha virt. eigenvalues -- 3.61976 3.63567 3.65105 3.66660 3.67731 Alpha virt. eigenvalues -- 3.69442 3.70410 3.71774 3.72768 3.73542 Alpha virt. eigenvalues -- 3.75208 3.76223 3.76875 3.78556 3.79344 Alpha virt. eigenvalues -- 3.80255 3.82010 3.82444 3.83748 3.84566 Alpha virt. eigenvalues -- 3.86851 3.88146 3.89700 3.92394 3.95136 Alpha virt. eigenvalues -- 3.96019 3.97108 3.98420 3.99050 4.00122 Alpha virt. eigenvalues -- 4.00992 4.03278 4.04582 4.05638 4.06613 Alpha virt. eigenvalues -- 4.07357 4.09301 4.09936 4.12114 4.12440 Alpha virt. eigenvalues -- 4.13576 4.15274 4.15709 4.17084 4.18632 Alpha virt. eigenvalues -- 4.19596 4.20071 4.21774 4.24880 4.25757 Alpha virt. eigenvalues -- 4.27917 4.29416 4.31655 4.32639 4.34905 Alpha virt. eigenvalues -- 4.36442 4.39888 4.40487 4.41642 4.43021 Alpha virt. eigenvalues -- 4.43533 4.44027 4.46937 4.49881 4.51015 Alpha virt. eigenvalues -- 4.52962 4.54868 4.55919 4.56859 4.57650 Alpha virt. eigenvalues -- 4.59442 4.60710 4.61898 4.62836 4.63836 Alpha virt. eigenvalues -- 4.64606 4.65904 4.67609 4.69471 4.71712 Alpha virt. eigenvalues -- 4.72304 4.73871 4.75806 4.76042 4.78939 Alpha virt. eigenvalues -- 4.82644 4.85294 4.85940 4.88027 4.90174 Alpha virt. eigenvalues -- 4.91191 4.92793 4.94552 4.96312 4.97087 Alpha virt. eigenvalues -- 4.97756 5.00013 5.02796 5.03826 5.04987 Alpha virt. eigenvalues -- 5.05961 5.06974 5.07806 5.09454 5.12303 Alpha virt. eigenvalues -- 5.13589 5.16617 5.17629 5.19819 5.21192 Alpha virt. eigenvalues -- 5.21587 5.23414 5.25208 5.26317 5.28960 Alpha virt. eigenvalues -- 5.30853 5.31922 5.32622 5.36083 5.37795 Alpha virt. eigenvalues -- 5.39125 5.41704 5.44918 5.45659 5.47551 Alpha virt. eigenvalues -- 5.48781 5.53413 5.54200 5.60587 5.62188 Alpha virt. eigenvalues -- 5.64451 5.65663 5.67687 5.72558 5.72660 Alpha virt. eigenvalues -- 5.77118 5.80237 5.84622 5.87261 5.90253 Alpha virt. eigenvalues -- 5.91934 5.94084 5.95833 5.98320 5.98737 Alpha virt. eigenvalues -- 6.01553 6.02176 6.06579 6.11800 6.14099 Alpha virt. eigenvalues -- 6.20145 6.22203 6.24026 6.29828 6.31099 Alpha virt. eigenvalues -- 6.35667 6.38231 6.41776 6.44124 6.49107 Alpha virt. eigenvalues -- 6.50430 6.52507 6.53692 6.57258 6.57908 Alpha virt. eigenvalues -- 6.58612 6.60356 6.64069 6.67131 6.69791 Alpha virt. eigenvalues -- 6.71546 6.73540 6.76093 6.77963 6.85846 Alpha virt. eigenvalues -- 6.91139 6.91760 6.93386 6.99981 7.01550 Alpha virt. eigenvalues -- 7.03230 7.05988 7.07655 7.09942 7.10847 Alpha virt. eigenvalues -- 7.14242 7.14950 7.15997 7.20522 7.21589 Alpha virt. eigenvalues -- 7.29257 7.34586 7.38813 7.40865 7.49208 Alpha virt. eigenvalues -- 7.53021 7.55630 7.64758 7.80396 7.81966 Alpha virt. eigenvalues -- 7.88727 8.01025 8.10047 8.37885 8.46737 Alpha virt. eigenvalues -- 8.62325 14.24540 14.85990 15.32050 15.57795 Alpha virt. eigenvalues -- 17.24263 17.47709 18.03953 18.31661 19.08724 Beta occ. eigenvalues -- -19.35064 -19.34784 -19.31521 -19.31098 -10.36472 Beta occ. eigenvalues -- -10.36340 -10.30936 -10.29625 -10.28947 -1.28055 Beta occ. eigenvalues -- -1.24773 -1.02178 -0.95717 -0.90238 -0.86281 Beta occ. eigenvalues -- -0.79747 -0.74426 -0.68351 -0.65106 -0.62093 Beta occ. eigenvalues -- -0.60354 -0.57664 -0.55165 -0.54212 -0.52294 Beta occ. eigenvalues -- -0.51237 -0.50260 -0.49468 -0.47488 -0.46557 Beta occ. eigenvalues -- -0.45005 -0.44662 -0.43250 -0.39298 -0.36107 Beta occ. eigenvalues -- -0.33281 Beta virt. eigenvalues -- -0.08997 0.02531 0.03401 0.03493 0.04550 Beta virt. eigenvalues -- 0.05284 0.05434 0.05863 0.06408 0.07003 Beta virt. eigenvalues -- 0.07801 0.08141 0.09735 0.10486 0.10713 Beta virt. eigenvalues -- 0.11188 0.11456 0.11847 0.12458 0.13084 Beta virt. eigenvalues -- 0.13390 0.13901 0.14114 0.14463 0.14782 Beta virt. eigenvalues -- 0.15013 0.15221 0.15747 0.15989 0.16291 Beta virt. eigenvalues -- 0.18018 0.18532 0.18926 0.19554 0.19730 Beta virt. eigenvalues -- 0.20858 0.21482 0.21946 0.22316 0.22501 Beta virt. eigenvalues -- 0.23381 0.23754 0.24005 0.24325 0.25010 Beta virt. eigenvalues -- 0.26190 0.26577 0.26735 0.26959 0.27795 Beta virt. eigenvalues -- 0.28036 0.28430 0.29387 0.29769 0.30187 Beta virt. eigenvalues -- 0.30353 0.31278 0.31890 0.32205 0.32407 Beta virt. eigenvalues -- 0.33313 0.34146 0.34473 0.34784 0.35661 Beta virt. eigenvalues -- 0.35877 0.36388 0.37100 0.37441 0.37690 Beta virt. eigenvalues -- 0.38205 0.38455 0.38798 0.39086 0.39401 Beta virt. eigenvalues -- 0.40156 0.40333 0.41622 0.41801 0.42144 Beta virt. eigenvalues -- 0.42530 0.43440 0.43842 0.44682 0.44969 Beta virt. eigenvalues -- 0.45203 0.45369 0.45800 0.46381 0.46610 Beta virt. eigenvalues -- 0.47916 0.48245 0.48591 0.49851 0.50309 Beta virt. eigenvalues -- 0.50799 0.51156 0.51950 0.52106 0.52854 Beta virt. eigenvalues -- 0.52920 0.53403 0.54767 0.55025 0.55559 Beta virt. eigenvalues -- 0.55877 0.56697 0.57061 0.57465 0.57955 Beta virt. eigenvalues -- 0.58464 0.59824 0.60341 0.60439 0.61012 Beta virt. eigenvalues -- 0.62300 0.62891 0.62942 0.63938 0.64575 Beta virt. eigenvalues -- 0.65485 0.65779 0.66366 0.66722 0.67630 Beta virt. eigenvalues -- 0.68358 0.69480 0.70654 0.71637 0.72286 Beta virt. eigenvalues -- 0.73458 0.74120 0.74822 0.75568 0.76182 Beta virt. eigenvalues -- 0.76720 0.77244 0.77877 0.78836 0.79108 Beta virt. eigenvalues -- 0.80753 0.80809 0.81920 0.82212 0.82763 Beta virt. eigenvalues -- 0.82879 0.83582 0.84446 0.85247 0.86168 Beta virt. eigenvalues -- 0.86644 0.86875 0.87693 0.88141 0.89096 Beta virt. eigenvalues -- 0.89691 0.90371 0.90602 0.90950 0.91272 Beta virt. eigenvalues -- 0.92394 0.93112 0.93422 0.94227 0.94774 Beta virt. eigenvalues -- 0.95865 0.96637 0.96877 0.97370 0.98663 Beta virt. eigenvalues -- 0.99323 0.99485 1.00330 1.00514 1.01261 Beta virt. eigenvalues -- 1.02031 1.02494 1.03448 1.04051 1.04959 Beta virt. eigenvalues -- 1.06277 1.06652 1.06850 1.07590 1.08580 Beta virt. eigenvalues -- 1.08678 1.09909 1.10950 1.11628 1.12666 Beta virt. eigenvalues -- 1.13215 1.14059 1.14118 1.14664 1.15107 Beta virt. eigenvalues -- 1.16410 1.16855 1.17876 1.18192 1.19541 Beta virt. eigenvalues -- 1.20677 1.21081 1.21411 1.22153 1.22247 Beta virt. eigenvalues -- 1.24111 1.24615 1.24914 1.26211 1.27058 Beta virt. eigenvalues -- 1.27709 1.28195 1.29027 1.30037 1.31271 Beta virt. eigenvalues -- 1.31612 1.32606 1.33302 1.34033 1.35465 Beta virt. eigenvalues -- 1.36427 1.37301 1.37755 1.38916 1.39281 Beta virt. eigenvalues -- 1.40021 1.40504 1.41168 1.41643 1.42755 Beta virt. eigenvalues -- 1.44000 1.45231 1.46137 1.46745 1.46911 Beta virt. eigenvalues -- 1.47117 1.48201 1.48636 1.49654 1.50302 Beta virt. eigenvalues -- 1.51126 1.51260 1.52037 1.53252 1.54040 Beta virt. eigenvalues -- 1.55051 1.55621 1.56164 1.56246 1.57691 Beta virt. eigenvalues -- 1.58159 1.59218 1.59416 1.60501 1.60823 Beta virt. eigenvalues -- 1.61902 1.62646 1.63600 1.63941 1.64931 Beta virt. eigenvalues -- 1.65840 1.66828 1.67407 1.67985 1.68745 Beta virt. eigenvalues -- 1.69226 1.69979 1.71867 1.72068 1.72207 Beta virt. eigenvalues -- 1.73571 1.74165 1.74936 1.76228 1.77156 Beta virt. eigenvalues -- 1.77833 1.78000 1.79256 1.79576 1.80744 Beta virt. eigenvalues -- 1.81209 1.81450 1.82803 1.84041 1.84968 Beta virt. eigenvalues -- 1.86938 1.87128 1.88191 1.88775 1.89156 Beta virt. eigenvalues -- 1.91020 1.91530 1.93704 1.93838 1.95146 Beta virt. eigenvalues -- 1.96631 1.97653 1.98182 1.98477 2.00111 Beta virt. eigenvalues -- 2.01523 2.01623 2.03860 2.04617 2.06728 Beta virt. eigenvalues -- 2.07212 2.09769 2.10352 2.10720 2.11064 Beta virt. eigenvalues -- 2.11858 2.13393 2.14688 2.15312 2.16298 Beta virt. eigenvalues -- 2.17947 2.18674 2.19917 2.21133 2.21307 Beta virt. eigenvalues -- 2.21897 2.22314 2.22621 2.24255 2.26052 Beta virt. eigenvalues -- 2.26950 2.27530 2.28443 2.30292 2.30651 Beta virt. eigenvalues -- 2.32788 2.33745 2.36269 2.36662 2.37719 Beta virt. eigenvalues -- 2.38266 2.40460 2.41492 2.43470 2.44457 Beta virt. eigenvalues -- 2.46350 2.47390 2.49788 2.50663 2.50736 Beta virt. eigenvalues -- 2.54273 2.54418 2.55256 2.57109 2.58103 Beta virt. eigenvalues -- 2.60585 2.62440 2.64800 2.67058 2.67479 Beta virt. eigenvalues -- 2.69278 2.70044 2.72344 2.74911 2.77534 Beta virt. eigenvalues -- 2.79318 2.81209 2.83833 2.85048 2.85954 Beta virt. eigenvalues -- 2.89739 2.90730 2.92899 2.93773 2.95152 Beta virt. eigenvalues -- 2.96653 2.97208 3.01649 3.02309 3.04319 Beta virt. eigenvalues -- 3.05913 3.08227 3.08849 3.09897 3.11639 Beta virt. eigenvalues -- 3.15016 3.15864 3.18320 3.19146 3.20618 Beta virt. eigenvalues -- 3.22309 3.24171 3.26085 3.26571 3.26738 Beta virt. eigenvalues -- 3.27951 3.29909 3.32624 3.33827 3.35614 Beta virt. eigenvalues -- 3.37321 3.38017 3.39242 3.41760 3.42804 Beta virt. eigenvalues -- 3.44643 3.45487 3.46959 3.47253 3.48911 Beta virt. eigenvalues -- 3.50798 3.51410 3.52009 3.53066 3.54445 Beta virt. eigenvalues -- 3.55789 3.56044 3.57574 3.59325 3.60803 Beta virt. eigenvalues -- 3.61813 3.62105 3.63678 3.65177 3.66717 Beta virt. eigenvalues -- 3.67822 3.69491 3.70509 3.71819 3.72799 Beta virt. eigenvalues -- 3.73579 3.75262 3.76266 3.76922 3.78586 Beta virt. eigenvalues -- 3.79399 3.80297 3.82064 3.82490 3.83839 Beta virt. eigenvalues -- 3.84612 3.86908 3.88179 3.89721 3.92459 Beta virt. eigenvalues -- 3.95174 3.96063 3.97170 3.98438 3.99135 Beta virt. eigenvalues -- 4.00105 4.01110 4.03307 4.04584 4.05690 Beta virt. eigenvalues -- 4.06602 4.07405 4.09275 4.10021 4.12189 Beta virt. eigenvalues -- 4.12503 4.13629 4.15279 4.15780 4.17149 Beta virt. eigenvalues -- 4.18662 4.19664 4.20024 4.21891 4.25014 Beta virt. eigenvalues -- 4.25902 4.28060 4.29464 4.31724 4.32716 Beta virt. eigenvalues -- 4.35101 4.36774 4.40030 4.40682 4.41712 Beta virt. eigenvalues -- 4.43347 4.43708 4.44384 4.47217 4.49977 Beta virt. eigenvalues -- 4.51028 4.53076 4.55309 4.56081 4.56935 Beta virt. eigenvalues -- 4.57746 4.59511 4.60829 4.61990 4.62852 Beta virt. eigenvalues -- 4.63926 4.64659 4.66139 4.67702 4.69998 Beta virt. eigenvalues -- 4.71914 4.72501 4.74207 4.75914 4.76177 Beta virt. eigenvalues -- 4.79019 4.82819 4.85354 4.86217 4.88125 Beta virt. eigenvalues -- 4.90347 4.91645 4.92988 4.94669 4.96486 Beta virt. eigenvalues -- 4.97169 4.97866 5.00070 5.02890 5.03857 Beta virt. eigenvalues -- 5.05157 5.06051 5.07066 5.07846 5.09573 Beta virt. eigenvalues -- 5.12437 5.13911 5.16678 5.17729 5.19889 Beta virt. eigenvalues -- 5.21247 5.21689 5.23446 5.25341 5.26379 Beta virt. eigenvalues -- 5.29256 5.30960 5.31951 5.32659 5.36129 Beta virt. eigenvalues -- 5.37854 5.39199 5.41767 5.44970 5.45717 Beta virt. eigenvalues -- 5.47638 5.48886 5.53490 5.54284 5.60635 Beta virt. eigenvalues -- 5.62292 5.64628 5.65975 5.67820 5.72865 Beta virt. eigenvalues -- 5.73886 5.77700 5.80360 5.85023 5.87364 Beta virt. eigenvalues -- 5.90546 5.92083 5.94289 5.95987 5.98534 Beta virt. eigenvalues -- 5.98917 6.01754 6.02343 6.06895 6.12344 Beta virt. eigenvalues -- 6.14968 6.21094 6.23139 6.24770 6.30446 Beta virt. eigenvalues -- 6.31706 6.36452 6.38885 6.42372 6.45332 Beta virt. eigenvalues -- 6.49843 6.50718 6.53637 6.54008 6.58319 Beta virt. eigenvalues -- 6.58830 6.59018 6.60882 6.65126 6.67880 Beta virt. eigenvalues -- 6.70284 6.72602 6.74728 6.77412 6.79110 Beta virt. eigenvalues -- 6.87120 6.92279 6.93510 6.95642 7.01547 Beta virt. eigenvalues -- 7.03620 7.04764 7.07787 7.09142 7.11473 Beta virt. eigenvalues -- 7.12563 7.14898 7.15940 7.17332 7.22093 Beta virt. eigenvalues -- 7.23553 7.31067 7.36421 7.40711 7.42463 Beta virt. eigenvalues -- 7.50880 7.54807 7.57169 7.66722 7.81267 Beta virt. eigenvalues -- 7.82990 7.90104 8.02457 8.11623 8.38518 Beta virt. eigenvalues -- 8.47341 8.64115 14.25760 14.87112 15.32817 Beta virt. eigenvalues -- 15.58621 17.24274 17.47718 18.03960 18.31683 Beta virt. eigenvalues -- 19.08732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.350684 0.421071 0.320780 0.509232 -0.550931 -0.198267 2 H 0.421071 0.377629 -0.014145 0.013483 -0.036591 -0.013637 3 H 0.320780 -0.014145 0.354685 -0.008914 0.031268 0.012588 4 H 0.509232 0.013483 -0.008914 0.366626 -0.093799 -0.031543 5 C -0.550931 -0.036591 0.031268 -0.093799 6.940224 0.440559 6 H -0.198267 -0.013637 0.012588 -0.031543 0.440559 0.553290 7 C 0.085941 -0.033926 -0.009092 0.009323 -0.476391 -0.130644 8 H -0.007249 -0.002194 0.002811 -0.001051 -0.062231 0.019526 9 C 0.014684 0.006010 -0.000416 0.004075 -0.048868 -0.030575 10 H 0.005459 -0.000479 -0.000779 0.000401 -0.044727 -0.006684 11 H -0.008000 -0.000620 -0.002068 -0.000733 0.026837 0.008704 12 C 0.016503 -0.000349 0.005306 -0.000038 -0.089522 -0.011749 13 H 0.020065 0.000876 0.001141 0.001673 -0.043150 -0.019108 14 H -0.005100 -0.000324 0.000459 -0.000393 0.020064 0.006257 15 H 0.003898 0.000147 0.000344 0.000178 -0.006430 -0.003117 16 O 0.111187 0.004684 -0.006851 0.012491 -0.499463 0.003965 17 O 0.006278 -0.001427 -0.001706 0.006771 -0.099375 -0.020376 18 H 0.024158 -0.001531 0.000592 0.002345 -0.037098 -0.000642 19 O -0.014919 0.003947 0.001385 -0.002129 0.190488 0.027975 20 O 0.001638 -0.001241 -0.000787 0.000314 0.019238 -0.003898 7 8 9 10 11 12 1 C 0.085941 -0.007249 0.014684 0.005459 -0.008000 0.016503 2 H -0.033926 -0.002194 0.006010 -0.000479 -0.000620 -0.000349 3 H -0.009092 0.002811 -0.000416 -0.000779 -0.002068 0.005306 4 H 0.009323 -0.001051 0.004075 0.000401 -0.000733 -0.000038 5 C -0.476391 -0.062231 -0.048868 -0.044727 0.026837 -0.089522 6 H -0.130644 0.019526 -0.030575 -0.006684 0.008704 -0.011749 7 C 6.034568 0.306638 -0.138893 -0.081955 -0.032761 0.045951 8 H 0.306638 0.727564 -0.232428 -0.077062 -0.015719 0.016211 9 C -0.138893 -0.232428 5.999012 0.535875 0.397775 -0.028204 10 H -0.081955 -0.077062 0.535875 0.550115 -0.020547 -0.057011 11 H -0.032761 -0.015719 0.397775 -0.020547 0.442282 -0.053906 12 C 0.045951 0.016211 -0.028204 -0.057011 -0.053906 5.967565 13 H -0.008205 -0.000265 0.025991 0.003730 -0.005684 0.336338 14 H -0.003620 0.004069 -0.047772 -0.026325 -0.008121 0.451630 15 H -0.019619 0.002933 0.020454 0.001073 0.000544 0.373848 16 O 0.141757 -0.003882 0.009433 0.003786 0.001852 0.004799 17 O 0.034590 -0.016839 0.003406 0.001023 0.000558 -0.000424 18 H -0.011244 0.006876 0.003717 0.000794 -0.000022 0.001700 19 O -0.244504 -0.121697 0.040733 0.020780 -0.007342 0.008380 20 O -0.101370 0.000369 -0.002044 -0.006333 0.005226 -0.008721 13 14 15 16 17 18 1 C 0.020065 -0.005100 0.003898 0.111187 0.006278 0.024158 2 H 0.000876 -0.000324 0.000147 0.004684 -0.001427 -0.001531 3 H 0.001141 0.000459 0.000344 -0.006851 -0.001706 0.000592 4 H 0.001673 -0.000393 0.000178 0.012491 0.006771 0.002345 5 C -0.043150 0.020064 -0.006430 -0.499463 -0.099375 -0.037098 6 H -0.019108 0.006257 -0.003117 0.003965 -0.020376 -0.000642 7 C -0.008205 -0.003620 -0.019619 0.141757 0.034590 -0.011244 8 H -0.000265 0.004069 0.002933 -0.003882 -0.016839 0.006876 9 C 0.025991 -0.047772 0.020454 0.009433 0.003406 0.003717 10 H 0.003730 -0.026325 0.001073 0.003786 0.001023 0.000794 11 H -0.005684 -0.008121 0.000544 0.001852 0.000558 -0.000022 12 C 0.336338 0.451630 0.373848 0.004799 -0.000424 0.001700 13 H 0.385202 -0.016450 0.009179 -0.000304 0.000585 0.000820 14 H -0.016450 0.403122 -0.014104 -0.000464 -0.000215 -0.000150 15 H 0.009179 -0.014104 0.350058 -0.000796 -0.000602 -0.000249 16 O -0.000304 -0.000464 -0.000796 8.860753 -0.281789 0.038558 17 O 0.000585 -0.000215 -0.000602 -0.281789 8.910297 0.059775 18 H 0.000820 -0.000150 -0.000249 0.038558 0.059775 0.478605 19 O 0.004990 -0.003010 0.015070 -0.018554 0.040628 0.025952 20 O -0.000152 -0.001167 -0.001899 0.034807 -0.210320 0.080420 19 20 1 C -0.014919 0.001638 2 H 0.003947 -0.001241 3 H 0.001385 -0.000787 4 H -0.002129 0.000314 5 C 0.190488 0.019238 6 H 0.027975 -0.003898 7 C -0.244504 -0.101370 8 H -0.121697 0.000369 9 C 0.040733 -0.002044 10 H 0.020780 -0.006333 11 H -0.007342 0.005226 12 C 0.008380 -0.008721 13 H 0.004990 -0.000152 14 H -0.003010 -0.001167 15 H 0.015070 -0.001899 16 O -0.018554 0.034807 17 O 0.040628 -0.210320 18 H 0.025952 0.080420 19 O 8.768030 -0.323815 20 O -0.323815 8.961876 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.021468 -0.001452 0.003528 -0.002896 0.022389 0.003527 2 H -0.001452 0.001932 0.000149 0.000093 -0.001791 -0.000364 3 H 0.003528 0.000149 -0.000495 0.000292 -0.003089 0.000054 4 H -0.002896 0.000093 0.000292 0.001329 0.002123 -0.000449 5 C 0.022389 -0.001791 -0.003089 0.002123 -0.012901 -0.004920 6 H 0.003527 -0.000364 0.000054 -0.000449 -0.004920 0.002554 7 C 0.003854 0.003140 0.000194 0.001131 -0.005860 -0.001149 8 H -0.004749 0.000021 -0.000050 -0.000349 0.009710 0.002964 9 C -0.002283 -0.000919 -0.000002 -0.000164 -0.001654 -0.002632 10 H 0.000300 -0.000344 -0.000229 0.000047 -0.002968 -0.000170 11 H 0.000782 -0.000101 0.000076 0.000009 0.000884 -0.000650 12 C -0.000561 0.000050 -0.000131 0.000014 0.000524 0.001419 13 H -0.000485 -0.000040 0.000005 -0.000072 -0.000121 -0.000016 14 H 0.000151 0.000041 0.000019 0.000014 -0.000047 -0.000030 15 H -0.000356 -0.000035 -0.000048 -0.000027 0.000664 0.000371 16 O -0.009336 0.000567 0.000129 -0.000281 -0.002788 0.005906 17 O 0.005283 -0.001178 0.000565 -0.000172 -0.000217 -0.001173 18 H -0.003362 -0.000345 -0.000067 -0.000305 0.000540 -0.000198 19 O 0.001548 -0.000114 -0.000072 0.000162 -0.013122 -0.000328 20 O 0.000393 -0.000328 -0.000055 0.000069 0.015609 0.000152 7 8 9 10 11 12 1 C 0.003854 -0.004749 -0.002283 0.000300 0.000782 -0.000561 2 H 0.003140 0.000021 -0.000919 -0.000344 -0.000101 0.000050 3 H 0.000194 -0.000050 -0.000002 -0.000229 0.000076 -0.000131 4 H 0.001131 -0.000349 -0.000164 0.000047 0.000009 0.000014 5 C -0.005860 0.009710 -0.001654 -0.002968 0.000884 0.000524 6 H -0.001149 0.002964 -0.002632 -0.000170 -0.000650 0.001419 7 C 0.013665 0.001118 0.002544 -0.022355 0.004469 -0.002365 8 H 0.001118 -0.000791 -0.004940 -0.000724 0.002139 -0.001053 9 C 0.002544 -0.004940 0.004867 0.003640 -0.002903 0.001561 10 H -0.022355 -0.000724 0.003640 0.018433 -0.006590 0.002846 11 H 0.004469 0.002139 -0.002903 -0.006590 0.003257 0.000009 12 C -0.002365 -0.001053 0.001561 0.002846 0.000009 -0.002954 13 H 0.000869 -0.000389 0.000140 0.000555 0.000178 0.000120 14 H -0.000184 -0.000009 0.000087 -0.001107 0.000394 0.000038 15 H 0.000671 -0.000113 -0.000152 0.000264 0.000530 -0.000935 16 O -0.008476 -0.000611 0.003130 0.001208 -0.000288 -0.000390 17 O 0.007179 0.006053 -0.001887 -0.001058 -0.000039 0.000549 18 H 0.005659 -0.001442 -0.003336 -0.000482 -0.000022 -0.000390 19 O -0.007679 -0.003389 0.002701 0.013264 -0.002282 0.001855 20 O -0.009254 0.001836 0.002916 -0.001819 0.000426 -0.000100 13 14 15 16 17 18 1 C -0.000485 0.000151 -0.000356 -0.009336 0.005283 -0.003362 2 H -0.000040 0.000041 -0.000035 0.000567 -0.001178 -0.000345 3 H 0.000005 0.000019 -0.000048 0.000129 0.000565 -0.000067 4 H -0.000072 0.000014 -0.000027 -0.000281 -0.000172 -0.000305 5 C -0.000121 -0.000047 0.000664 -0.002788 -0.000217 0.000540 6 H -0.000016 -0.000030 0.000371 0.005906 -0.001173 -0.000198 7 C 0.000869 -0.000184 0.000671 -0.008476 0.007179 0.005659 8 H -0.000389 -0.000009 -0.000113 -0.000611 0.006053 -0.001442 9 C 0.000140 0.000087 -0.000152 0.003130 -0.001887 -0.003336 10 H 0.000555 -0.001107 0.000264 0.001208 -0.001058 -0.000482 11 H 0.000178 0.000394 0.000530 -0.000288 -0.000039 -0.000022 12 C 0.000120 0.000038 -0.000935 -0.000390 0.000549 -0.000390 13 H 0.000144 -0.000052 -0.000821 0.000193 -0.000025 -0.000106 14 H -0.000052 0.001443 -0.000502 -0.000134 0.000076 0.000015 15 H -0.000821 -0.000502 0.000703 0.000435 -0.000171 0.000002 16 O 0.000193 -0.000134 0.000435 0.270254 -0.075882 -0.005762 17 O -0.000025 0.000076 -0.000171 -0.075882 0.445839 0.028657 18 H -0.000106 0.000015 0.000002 -0.005762 0.028657 -0.108533 19 O -0.000187 -0.000158 -0.000924 -0.029707 0.023444 -0.004236 20 O 0.000086 -0.000027 0.000426 0.028251 -0.078754 0.023539 19 20 1 C 0.001548 0.000393 2 H -0.000114 -0.000328 3 H -0.000072 -0.000055 4 H 0.000162 0.000069 5 C -0.013122 0.015609 6 H -0.000328 0.000152 7 C -0.007679 -0.009254 8 H -0.003389 0.001836 9 C 0.002701 0.002916 10 H 0.013264 -0.001819 11 H -0.002282 0.000426 12 C 0.001855 -0.000100 13 H -0.000187 0.000086 14 H -0.000158 -0.000027 15 H -0.000924 0.000426 16 O -0.029707 0.028251 17 O 0.023444 -0.078754 18 H -0.004236 0.023539 19 O 0.271286 -0.075559 20 O -0.075559 0.453183 Mulliken charges and spin densities: 1 2 1 C -1.107113 -0.005192 2 H 0.278618 -0.001018 3 H 0.313399 0.000773 4 H 0.211689 0.000569 5 C 0.419901 0.002965 6 H 0.397376 0.004868 7 C 0.633455 -0.012827 8 H 0.453621 0.005232 9 C -0.531965 0.000714 10 H 0.198867 0.002712 11 H 0.271745 0.000278 12 C -0.978309 0.000108 13 H 0.302726 -0.000023 14 H 0.241616 0.000028 15 H 0.269086 -0.000018 16 O -0.415970 0.176421 17 O -0.430837 0.357090 18 H 0.326623 -0.070173 19 O -0.412389 0.176500 20 O -0.442140 0.360993 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.303407 -0.004869 5 C 0.817277 0.007833 7 C 1.087076 -0.007595 9 C -0.061353 0.003705 12 C -0.164880 0.000094 16 O -0.415970 0.176421 17 O -0.430837 0.357090 19 O -0.412389 0.176500 20 O -0.115517 0.290820 APT charges: 1 1 C 0.028810 2 H 0.013375 3 H 0.003977 4 H 0.018156 5 C 0.281237 6 H -0.007015 7 C 0.214552 8 H -0.010954 9 C 0.129667 10 H -0.013470 11 H -0.028084 12 C 0.027478 13 H -0.006119 14 H -0.009565 15 H 0.016269 16 O -0.249265 17 O 0.150304 18 H -0.509368 19 O -0.278592 20 O 0.228608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064318 5 C 0.274222 7 C 0.203598 9 C 0.088113 12 C 0.028063 16 O -0.249265 17 O 0.150304 19 O -0.278592 20 O -0.280760 Electronic spatial extent (au): = 1255.9090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9653 Y= 2.9907 Z= -1.3029 Tot= 4.4085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5275 YY= -56.3660 ZZ= -54.6559 XY= 0.5765 XZ= -1.2898 YZ= 0.2656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6777 YY= -0.5162 ZZ= 1.1939 XY= 0.5765 XZ= -1.2898 YZ= 0.2656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7668 YYY= 3.9013 ZZZ= 0.5402 XYY= 5.2159 XXY= -5.0474 XXZ= -4.2359 XZZ= 2.6660 YZZ= -2.6442 YYZ= 2.1891 XYZ= -0.1205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -875.8287 YYYY= -544.9130 ZZZZ= -193.9085 XXXY= -6.7235 XXXZ= 0.0139 YYYX= 4.5879 YYYZ= 3.3729 ZZZX= 2.3045 ZZZY= 4.8153 XXYY= -226.3557 XXZZ= -178.5625 YYZZ= -118.7827 XXYZ= 2.6932 YYXZ= 3.8190 ZZXY= -1.2849 N-N= 5.223819599633D+02 E-N=-2.211235751828D+03 KE= 4.949876068181D+02 Exact polarizability: 106.463 13.444 102.310 3.820 8.442 73.417 Approx polarizability: 104.761 6.982 103.461 -0.030 9.581 85.567 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00212 -2.38228 -0.85006 -0.79464 2 H(1) 0.00014 0.62763 0.22395 0.20935 3 H(1) 0.00010 0.45316 0.16170 0.15116 4 H(1) 0.00046 2.03934 0.72769 0.68025 5 C(13) 0.00189 2.12711 0.75900 0.70953 6 H(1) -0.00038 -1.67975 -0.59938 -0.56030 7 C(13) -0.00083 -0.93813 -0.33475 -0.31293 8 H(1) -0.00004 -0.18811 -0.06712 -0.06275 9 C(13) -0.00002 -0.02508 -0.00895 -0.00837 10 H(1) 0.00017 0.76966 0.27463 0.25673 11 H(1) 0.00021 0.94352 0.33667 0.31472 12 C(13) -0.00019 -0.21195 -0.07563 -0.07070 13 H(1) 0.00000 -0.00248 -0.00089 -0.00083 14 H(1) 0.00002 0.09767 0.03485 0.03258 15 H(1) -0.00001 -0.04630 -0.01652 -0.01545 16 O(17) 0.02702 -16.38104 -5.84516 -5.46413 17 O(17) -0.00734 4.45044 1.58803 1.48451 18 H(1) -0.02502 -111.83764 -39.90645 -37.30502 19 O(17) 0.02622 -15.89629 -5.67219 -5.30243 20 O(17) -0.00487 2.95189 1.05331 0.98464 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004241 0.002562 0.001679 2 Atom -0.003300 0.003209 0.000091 3 Atom -0.000368 0.001785 -0.001417 4 Atom -0.002732 0.005925 -0.003192 5 Atom -0.002166 0.006323 -0.004157 6 Atom 0.004881 0.001564 -0.006445 7 Atom 0.000711 0.001847 -0.002558 8 Atom -0.003172 0.001003 0.002168 9 Atom 0.003157 0.000539 -0.003695 10 Atom 0.003644 -0.002233 -0.001411 11 Atom 0.001095 0.000204 -0.001298 12 Atom 0.003338 -0.001153 -0.002184 13 Atom 0.001845 -0.000480 -0.001364 14 Atom 0.001915 -0.000779 -0.001136 15 Atom 0.004264 -0.002622 -0.001642 16 Atom -0.090817 0.576437 -0.485620 17 Atom -0.121706 0.919695 -0.797988 18 Atom 0.011960 0.067045 -0.079005 19 Atom 0.065825 -0.168646 0.102821 20 Atom 0.140533 -0.102573 -0.037960 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003553 0.001602 -0.004373 2 Atom -0.001907 0.001349 -0.005640 3 Atom -0.002144 0.000904 -0.001629 4 Atom -0.001137 0.000271 -0.001147 5 Atom -0.003299 0.007422 0.002720 6 Atom -0.006105 -0.002424 0.003068 7 Atom -0.005354 0.005728 -0.004264 8 Atom -0.001746 0.005308 -0.007674 9 Atom -0.005492 0.002145 -0.000827 10 Atom -0.001918 0.003497 -0.000866 11 Atom -0.002099 0.001341 -0.001075 12 Atom -0.001970 -0.001003 0.000652 13 Atom -0.001879 -0.001243 0.000920 14 Atom -0.000920 -0.000301 0.000153 15 Atom -0.000866 -0.002934 0.000733 16 Atom 0.625487 -0.035726 -0.107746 17 Atom 1.105775 -0.107866 -0.181220 18 Atom 0.124506 0.025512 0.047405 19 Atom 0.419333 0.601253 0.412436 20 Atom 0.843979 0.877685 0.755077 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.774 -0.276 -0.258 0.9099 0.4123 0.0463 1 C(13) Bbb -0.0019 -0.257 -0.092 -0.086 -0.2864 0.5435 0.7890 Bcc 0.0077 1.031 0.368 0.344 -0.3001 0.7312 -0.6126 Baa -0.0042 -2.249 -0.803 -0.750 0.1773 0.6238 0.7612 2 H(1) Bbb -0.0038 -2.011 -0.717 -0.671 0.9631 0.0493 -0.2647 Bcc 0.0080 4.260 1.520 1.421 -0.2026 0.7801 -0.5920 Baa -0.0021 -1.121 -0.400 -0.374 -0.0096 0.3820 0.9241 3 H(1) Bbb -0.0017 -0.893 -0.319 -0.298 0.8718 0.4558 -0.1793 Bcc 0.0038 2.014 0.719 0.672 -0.4897 0.8040 -0.3374 Baa -0.0034 -1.797 -0.641 -0.600 -0.2536 0.0879 0.9633 4 H(1) Bbb -0.0028 -1.520 -0.542 -0.507 0.9587 0.1554 0.2382 Bcc 0.0062 3.317 1.184 1.107 -0.1287 0.9839 -0.1237 Baa -0.0116 -1.562 -0.557 -0.521 -0.6484 -0.2290 0.7261 5 C(13) Bbb 0.0042 0.561 0.200 0.187 0.6978 0.2026 0.6870 Bcc 0.0075 1.001 0.357 0.334 -0.3044 0.9521 0.0284 Baa -0.0075 -4.001 -1.428 -1.335 0.0413 -0.2953 0.9545 6 H(1) Bbb -0.0029 -1.550 -0.553 -0.517 0.6424 0.7396 0.2010 Bcc 0.0104 5.551 1.981 1.852 0.7653 -0.6049 -0.2202 Baa -0.0069 -0.924 -0.330 -0.308 -0.5847 0.0372 0.8104 7 C(13) Bbb -0.0036 -0.480 -0.171 -0.160 0.5217 0.7823 0.3404 Bcc 0.0105 1.404 0.501 0.468 -0.6213 0.6218 -0.4768 Baa -0.0078 -4.178 -1.491 -1.394 -0.5852 0.4628 0.6659 8 H(1) Bbb -0.0033 -1.759 -0.628 -0.587 0.7357 0.6484 0.1959 Bcc 0.0111 5.937 2.118 1.980 0.3411 -0.6045 0.7199 Baa -0.0046 -0.623 -0.222 -0.208 -0.4947 -0.4014 0.7708 9 C(13) Bbb -0.0033 -0.439 -0.157 -0.146 0.3879 0.6917 0.6092 Bcc 0.0079 1.061 0.379 0.354 0.7777 -0.6003 0.1865 Baa -0.0032 -1.718 -0.613 -0.573 -0.4895 -0.2078 0.8469 10 H(1) Bbb -0.0027 -1.467 -0.524 -0.489 0.1191 0.9461 0.3010 Bcc 0.0060 3.185 1.137 1.062 0.8638 -0.2482 0.4384 Baa -0.0019 -1.027 -0.366 -0.342 -0.2785 0.1997 0.9394 11 H(1) Bbb -0.0015 -0.799 -0.285 -0.266 0.6235 0.7816 0.0187 Bcc 0.0034 1.825 0.651 0.609 0.7305 -0.5910 0.3422 Baa -0.0025 -0.336 -0.120 -0.112 0.0151 -0.4177 0.9084 12 C(13) Bbb -0.0018 -0.240 -0.086 -0.080 0.3956 0.8369 0.3783 Bcc 0.0043 0.576 0.205 0.192 0.9183 -0.3536 -0.1779 Baa -0.0019 -1.038 -0.370 -0.346 0.0399 -0.4942 0.8684 13 H(1) Bbb -0.0014 -0.770 -0.275 -0.257 0.5636 0.7288 0.3888 Bcc 0.0034 1.807 0.645 0.603 0.8251 -0.4739 -0.3076 Baa -0.0012 -0.637 -0.227 -0.212 -0.0318 -0.4061 0.9133 14 H(1) Bbb -0.0010 -0.554 -0.198 -0.185 0.3095 0.8648 0.3953 Bcc 0.0022 1.191 0.425 0.397 0.9504 -0.2953 -0.0982 Baa -0.0032 -1.683 -0.601 -0.561 0.2103 -0.6555 0.7253 15 H(1) Bbb -0.0025 -1.313 -0.468 -0.438 0.3454 0.7439 0.5721 Bcc 0.0056 2.996 1.069 0.999 0.9146 -0.1302 -0.3829 Baa -0.5085 36.796 13.130 12.274 -0.3982 0.3151 0.8615 16 O(17) Bbb -0.4517 32.684 11.662 10.902 0.7612 -0.4105 0.5020 Bcc 0.9602 -69.479 -24.792 -23.176 0.5118 0.8557 -0.0764 Baa -0.8267 59.817 21.344 19.953 0.7100 -0.5009 -0.4949 17 O(17) Bbb -0.8128 58.814 20.986 19.618 0.4595 -0.2029 0.8647 Bcc 1.6395 -118.631 -42.330 -39.571 0.5335 0.8414 -0.0862 Baa -0.0986 -52.609 -18.772 -17.549 0.4330 -0.5334 0.7266 18 H(1) Bbb -0.0793 -42.331 -15.105 -14.120 0.6660 -0.3538 -0.6567 Bcc 0.1779 94.940 33.877 31.669 0.6074 0.7683 0.2021 Baa -0.5202 37.641 13.431 12.556 0.7691 -0.2087 -0.6041 19 O(17) Bbb -0.4653 33.667 12.013 11.230 -0.1414 0.8662 -0.4793 Bcc 0.9855 -71.308 -25.445 -23.786 0.6233 0.4540 0.6367 Baa -0.8351 60.424 21.561 20.155 0.7668 -0.5597 -0.3142 20 O(17) Bbb -0.8257 59.748 21.319 19.930 -0.1455 -0.6283 0.7643 Bcc 1.6608 -120.172 -42.880 -40.085 0.6251 0.5404 0.5632 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2360.8669 -4.2803 0.0005 0.0008 0.0011 3.9746 Low frequencies --- 12.7883 53.4134 88.5920 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.0309825 16.8666740 7.1726886 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -2360.8667 53.3460 88.5797 Red. masses -- 1.1333 2.8758 2.5240 Frc consts -- 3.7217 0.0048 0.0117 IR Inten -- 5030.5373 0.5800 0.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.15 0.06 0.15 0.01 -0.05 -0.03 2 1 0.00 0.00 0.00 -0.20 0.18 0.06 0.05 -0.08 0.01 3 1 0.00 0.01 -0.01 -0.21 0.06 0.27 0.04 -0.07 -0.09 4 1 0.00 -0.01 0.01 -0.14 0.03 0.18 -0.02 -0.03 -0.03 5 6 0.01 0.00 0.01 -0.01 -0.04 0.07 -0.04 -0.03 -0.02 6 1 -0.01 0.01 -0.01 0.02 -0.17 0.14 -0.06 0.01 -0.05 7 6 0.00 0.02 -0.01 0.03 -0.04 0.04 -0.03 -0.03 -0.03 8 1 0.01 -0.01 0.01 0.09 -0.04 0.06 -0.06 0.02 -0.05 9 6 0.00 0.00 0.00 0.04 -0.06 -0.07 -0.04 -0.08 0.03 10 1 -0.01 0.00 0.00 0.09 -0.19 0.05 -0.05 -0.25 0.21 11 1 0.01 0.00 0.00 0.06 -0.15 -0.25 -0.10 -0.19 -0.17 12 6 0.00 0.00 0.00 -0.03 0.18 -0.10 0.04 0.18 0.09 13 1 0.00 0.00 0.00 -0.16 0.37 -0.28 -0.10 0.47 -0.19 14 1 0.00 0.00 0.00 -0.03 0.02 -0.18 0.01 -0.10 0.11 15 1 0.00 0.00 0.00 0.03 0.32 0.14 0.25 0.38 0.39 16 8 -0.03 0.01 0.02 0.09 -0.01 -0.05 -0.08 -0.03 0.06 17 8 0.01 -0.04 -0.03 0.00 0.00 -0.15 0.01 0.03 0.11 18 1 0.58 0.78 0.21 0.00 -0.04 -0.05 0.05 0.05 -0.01 19 8 0.03 -0.02 -0.01 0.03 -0.03 0.07 0.03 -0.05 -0.09 20 8 -0.05 -0.01 0.01 0.00 -0.06 0.05 0.08 0.04 -0.12 4 5 6 A A A Frequencies -- 185.7187 204.2824 219.7803 Red. masses -- 1.7127 2.7537 1.1057 Frc consts -- 0.0348 0.0677 0.0315 IR Inten -- 0.7555 0.2080 0.2132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.04 0.18 -0.05 -0.01 -0.03 0.02 -0.01 2 1 -0.08 -0.09 -0.05 -0.03 -0.22 -0.13 -0.45 0.00 -0.37 3 1 -0.07 -0.10 -0.03 0.23 0.19 0.15 -0.11 0.35 0.48 4 1 -0.03 -0.03 -0.10 0.49 -0.20 -0.07 0.45 -0.25 -0.07 5 6 0.00 -0.04 0.03 0.02 0.04 0.04 0.00 -0.01 -0.02 6 1 0.02 -0.01 0.03 0.06 0.12 0.04 -0.01 0.00 -0.03 7 6 -0.01 -0.05 0.05 -0.04 0.03 0.08 0.00 -0.01 -0.03 8 1 -0.04 -0.02 0.04 -0.04 0.02 0.08 0.00 -0.02 -0.03 9 6 -0.01 0.02 0.04 -0.05 -0.09 0.01 0.00 0.01 -0.01 10 1 -0.05 0.07 0.01 0.07 -0.19 0.04 -0.02 0.02 -0.01 11 1 0.09 0.04 0.04 -0.10 -0.15 -0.09 0.01 0.01 0.00 12 6 -0.11 0.10 -0.02 -0.17 -0.05 -0.06 0.04 0.01 0.01 13 1 0.20 -0.18 0.17 -0.35 0.07 -0.13 0.09 -0.02 0.02 14 1 -0.06 0.62 -0.08 -0.17 -0.22 -0.18 0.04 0.05 0.04 15 1 -0.57 -0.09 -0.20 -0.10 0.03 0.07 0.02 -0.01 -0.02 16 8 0.02 0.00 0.02 -0.01 -0.07 0.00 -0.02 0.01 0.00 17 8 0.04 0.04 0.01 -0.01 0.06 -0.08 0.01 -0.01 0.04 18 1 0.05 0.05 -0.03 0.01 0.04 -0.10 0.01 0.00 0.03 19 8 0.04 -0.06 0.00 0.07 0.06 0.11 -0.01 -0.01 -0.02 20 8 0.07 0.03 -0.05 -0.02 0.07 -0.07 0.01 -0.01 0.02 7 8 9 A A A Frequencies -- 252.5879 289.9451 312.1059 Red. masses -- 2.3559 3.5083 4.2674 Frc consts -- 0.0886 0.1738 0.2449 IR Inten -- 0.1656 1.0296 1.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.10 0.06 -0.15 0.01 -0.10 -0.11 -0.09 2 1 0.23 0.10 0.18 0.05 -0.26 0.05 -0.22 -0.27 -0.13 3 1 0.21 0.15 0.01 0.13 -0.06 -0.03 -0.17 -0.22 -0.07 4 1 0.05 -0.05 0.26 0.14 -0.18 -0.01 -0.02 0.03 -0.32 5 6 -0.05 0.01 -0.06 -0.04 -0.08 0.05 -0.05 0.03 0.12 6 1 -0.09 0.00 -0.09 -0.08 -0.05 0.01 -0.03 0.11 0.10 7 6 -0.01 -0.02 -0.08 -0.01 -0.05 -0.01 0.07 0.02 0.10 8 1 -0.01 -0.05 -0.07 -0.01 -0.02 -0.01 0.22 0.01 0.17 9 6 -0.02 -0.09 -0.03 0.02 0.17 0.01 0.14 0.04 -0.08 10 1 -0.06 -0.17 0.08 -0.11 0.40 -0.16 0.15 0.05 -0.10 11 1 -0.06 -0.14 -0.11 0.19 0.31 0.23 0.18 0.05 -0.06 12 6 0.08 0.04 0.04 0.00 0.02 0.00 0.22 0.01 -0.05 13 1 0.45 -0.16 0.12 -0.25 0.13 -0.03 0.33 -0.05 -0.02 14 1 0.10 0.47 0.16 -0.02 -0.31 -0.04 0.21 0.08 0.07 15 1 -0.22 -0.09 -0.09 0.26 0.09 0.05 0.23 -0.03 -0.13 16 8 -0.12 -0.07 -0.03 -0.03 -0.02 0.03 -0.10 -0.07 0.09 17 8 -0.08 0.08 -0.08 -0.06 0.20 -0.14 -0.16 0.05 -0.04 18 1 0.02 -0.01 -0.01 0.00 0.10 -0.02 -0.06 -0.01 -0.09 19 8 0.04 0.03 0.02 -0.07 -0.11 -0.07 0.09 0.04 0.14 20 8 0.03 -0.03 0.08 0.11 -0.01 0.13 -0.09 0.01 -0.15 10 11 12 A A A Frequencies -- 345.1120 382.9521 437.9325 Red. masses -- 4.5235 4.5759 4.0342 Frc consts -- 0.3174 0.3954 0.4558 IR Inten -- 2.2138 2.6968 0.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.01 0.06 0.16 -0.01 -0.06 0.05 -0.10 2 1 0.08 -0.21 0.05 0.11 0.23 0.00 -0.18 -0.01 -0.18 3 1 0.18 0.05 -0.04 0.11 0.27 0.00 -0.22 -0.19 -0.03 4 1 0.22 -0.04 -0.06 0.05 0.05 0.12 -0.06 0.26 -0.35 5 6 0.02 0.07 0.13 -0.02 0.09 -0.08 0.08 0.10 0.09 6 1 0.03 0.14 0.11 -0.11 0.12 -0.16 0.08 0.13 0.08 7 6 0.04 0.03 0.08 0.08 -0.08 0.04 0.09 0.18 -0.02 8 1 0.10 0.15 0.09 0.01 -0.10 0.01 0.05 0.37 -0.06 9 6 0.04 -0.16 -0.01 0.10 0.07 0.12 0.04 -0.03 0.09 10 1 0.20 -0.40 0.16 -0.02 0.27 -0.03 0.17 -0.17 0.17 11 1 -0.13 -0.30 -0.23 0.28 0.18 0.28 -0.14 -0.12 -0.03 12 6 0.05 -0.02 -0.01 -0.10 0.02 0.02 -0.09 -0.01 0.03 13 1 0.22 -0.07 -0.02 -0.35 0.09 0.05 -0.16 -0.01 0.07 14 1 0.06 0.20 0.02 -0.07 -0.12 -0.22 -0.06 0.05 -0.14 15 1 -0.13 -0.05 -0.01 -0.11 0.06 0.10 -0.22 -0.01 0.06 16 8 0.13 0.24 0.08 -0.08 0.14 -0.01 -0.06 -0.18 0.06 17 8 -0.12 0.04 -0.05 -0.19 -0.06 0.02 -0.07 -0.03 -0.05 18 1 -0.17 0.04 0.03 0.00 -0.13 0.05 0.04 -0.15 0.03 19 8 -0.17 -0.12 -0.16 0.16 -0.11 0.04 0.04 0.09 -0.19 20 8 -0.07 -0.06 -0.03 0.04 -0.21 -0.12 0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 538.4235 584.8086 650.5369 Red. masses -- 4.4678 3.7494 4.6370 Frc consts -- 0.7631 0.7555 1.1562 IR Inten -- 2.5804 8.1610 1.8128 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 -0.09 -0.03 -0.14 0.05 0.03 0.02 -0.02 2 1 0.05 0.53 -0.20 -0.03 -0.05 0.03 -0.05 0.34 -0.21 3 1 -0.14 0.04 0.08 -0.04 -0.11 0.11 -0.24 -0.25 0.21 4 1 -0.16 0.25 0.00 -0.04 -0.21 0.14 -0.14 0.17 -0.06 5 6 0.16 0.02 -0.09 0.01 -0.15 -0.09 0.20 -0.08 -0.03 6 1 0.11 0.16 -0.17 -0.19 -0.28 -0.19 0.03 -0.01 -0.18 7 6 0.05 -0.09 0.09 0.15 -0.04 -0.16 -0.02 -0.04 -0.15 8 1 0.01 -0.25 0.08 0.04 -0.10 -0.20 -0.10 -0.15 -0.18 9 6 0.14 -0.05 0.07 0.20 -0.05 0.14 -0.19 0.03 -0.10 10 1 0.17 -0.07 0.07 0.15 -0.07 0.19 -0.25 0.04 -0.08 11 1 0.16 -0.07 0.02 0.11 -0.08 0.11 -0.22 0.04 -0.07 12 6 0.01 -0.02 -0.02 -0.04 -0.01 0.05 -0.05 0.00 0.02 13 1 -0.09 0.01 -0.01 -0.30 0.02 0.13 0.09 -0.01 -0.02 14 1 0.04 -0.02 -0.19 0.04 0.03 -0.39 -0.10 -0.02 0.28 15 1 -0.07 0.00 0.04 -0.30 -0.01 0.14 0.10 0.00 -0.03 16 8 -0.08 -0.16 0.05 0.00 0.06 0.03 0.12 0.00 0.24 17 8 0.06 0.13 -0.01 -0.03 0.06 0.00 -0.04 0.17 -0.01 18 1 -0.08 0.15 -0.12 -0.05 0.01 0.03 0.02 -0.09 0.09 19 8 -0.20 -0.16 0.04 -0.02 0.17 -0.02 0.08 0.04 0.04 20 8 -0.08 0.10 -0.02 -0.13 0.06 -0.01 -0.08 -0.17 -0.05 16 17 18 A A A Frequencies -- 685.3032 771.6779 847.4865 Red. masses -- 8.7225 1.3287 2.3286 Frc consts -- 2.4136 0.4662 0.9854 IR Inten -- 2.0208 0.6493 0.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 -0.03 0.01 0.03 -0.13 0.05 2 1 -0.01 -0.36 0.17 0.01 0.06 -0.01 0.01 0.29 -0.12 3 1 0.18 0.17 -0.20 -0.03 -0.04 0.06 -0.22 -0.33 0.33 4 1 0.15 -0.07 -0.05 -0.05 -0.06 0.08 -0.22 -0.09 0.19 5 6 -0.17 0.09 0.05 0.03 -0.03 -0.03 0.15 -0.05 -0.04 6 1 -0.06 0.00 0.16 0.00 -0.02 -0.05 0.22 0.19 -0.07 7 6 0.03 0.11 0.03 0.01 0.05 0.02 -0.03 0.09 0.11 8 1 0.13 0.20 0.07 -0.03 -0.02 0.01 -0.11 0.17 0.07 9 6 0.05 0.01 0.03 0.00 0.12 0.01 -0.02 -0.03 0.01 10 1 0.09 -0.04 0.07 0.13 -0.31 0.40 0.15 0.07 -0.18 11 1 -0.02 -0.02 -0.01 -0.18 -0.17 -0.49 -0.02 0.05 0.17 12 6 0.00 0.00 0.01 0.00 0.03 0.00 0.01 -0.03 -0.04 13 1 -0.07 -0.01 0.06 -0.16 -0.19 0.32 0.19 0.09 -0.26 14 1 0.02 0.01 -0.09 -0.02 -0.18 0.00 0.00 0.09 0.08 15 1 -0.05 -0.01 0.00 0.16 -0.14 -0.36 0.00 0.07 0.14 16 8 -0.10 -0.02 -0.11 -0.02 0.02 -0.03 -0.10 0.07 -0.11 17 8 0.39 0.28 0.09 -0.01 0.00 0.01 -0.02 0.03 0.04 18 1 0.17 -0.17 0.02 0.01 0.02 0.00 -0.07 0.10 -0.21 19 8 0.00 -0.01 -0.02 0.00 -0.04 0.03 0.01 0.01 -0.02 20 8 -0.23 -0.39 -0.07 0.02 -0.01 -0.01 0.00 -0.04 0.01 19 20 21 A A A Frequencies -- 870.2354 909.8892 942.4610 Red. masses -- 1.0716 2.8443 1.8911 Frc consts -- 0.4782 1.3874 0.9897 IR Inten -- 80.3189 1.7816 2.8761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.03 0.01 0.08 0.04 0.03 0.07 2 1 -0.01 -0.05 0.02 -0.15 -0.29 0.02 -0.15 -0.20 -0.01 3 1 0.02 0.02 -0.04 -0.08 -0.27 0.00 -0.09 -0.27 0.02 4 1 0.04 0.03 -0.05 0.13 0.27 -0.33 0.11 0.32 -0.32 5 6 -0.01 0.00 0.02 0.09 0.03 0.07 0.05 0.02 0.05 6 1 -0.05 -0.04 0.00 0.00 -0.20 0.09 0.04 -0.12 0.09 7 6 0.01 -0.01 -0.03 0.16 0.04 -0.14 -0.12 0.01 -0.10 8 1 -0.04 -0.01 -0.05 0.44 -0.16 0.00 -0.28 -0.06 -0.16 9 6 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.02 -0.01 0.11 10 1 -0.03 0.00 0.02 -0.01 0.03 -0.14 -0.19 0.01 0.18 11 1 0.01 -0.01 -0.02 -0.20 0.04 -0.03 -0.13 -0.01 0.14 12 6 0.00 0.00 0.01 -0.10 -0.02 0.14 0.12 0.00 -0.09 13 1 -0.03 -0.01 0.03 -0.03 0.03 0.06 -0.13 0.04 -0.04 14 1 0.00 -0.01 -0.02 -0.11 0.05 0.21 0.19 0.02 -0.49 15 1 0.00 -0.01 -0.02 -0.13 0.03 0.23 -0.11 -0.02 -0.07 16 8 0.00 0.01 0.02 -0.08 0.03 -0.11 -0.01 0.02 -0.04 17 8 0.01 -0.02 0.02 -0.01 0.00 0.02 -0.01 0.01 0.02 18 1 -0.31 0.44 -0.83 -0.02 0.00 0.04 0.02 -0.02 0.09 19 8 0.01 0.01 0.01 -0.03 -0.10 0.08 0.00 -0.04 0.04 20 8 0.01 -0.03 0.02 0.00 0.05 -0.02 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 966.5289 1026.5666 1074.6073 Red. masses -- 2.0534 1.7129 1.7562 Frc consts -- 1.1302 1.0635 1.1949 IR Inten -- 34.2230 12.1279 7.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.05 0.05 -0.10 0.04 0.00 -0.03 0.09 2 1 0.10 0.10 0.03 -0.02 0.21 -0.13 -0.14 -0.24 0.05 3 1 0.07 0.20 -0.03 -0.20 -0.28 0.31 -0.08 -0.21 0.04 4 1 -0.07 -0.27 0.25 -0.20 0.01 0.11 0.04 0.11 -0.12 5 6 -0.05 -0.01 -0.06 -0.08 0.15 0.00 -0.04 0.10 -0.10 6 1 -0.07 0.05 -0.10 -0.07 0.51 -0.13 -0.22 0.07 -0.22 7 6 0.01 0.19 -0.07 -0.01 -0.03 -0.04 -0.01 0.05 -0.04 8 1 0.11 0.08 -0.01 0.20 -0.01 0.05 -0.34 -0.09 -0.17 9 6 -0.01 0.05 0.01 0.01 -0.03 -0.06 0.06 0.01 0.07 10 1 0.17 -0.03 -0.02 -0.28 0.05 0.01 0.35 -0.02 -0.05 11 1 -0.52 0.05 0.17 0.10 0.01 -0.01 0.15 -0.03 -0.04 12 6 0.05 -0.05 0.00 0.03 0.03 0.06 -0.07 -0.01 -0.05 13 1 -0.01 0.14 -0.20 -0.24 -0.03 0.23 0.29 -0.03 -0.18 14 1 0.11 0.18 -0.28 0.07 -0.07 -0.23 -0.15 0.03 0.42 15 1 -0.26 0.06 0.29 -0.10 -0.06 -0.05 0.23 0.06 -0.02 16 8 0.04 -0.02 0.07 0.00 0.01 0.04 0.00 0.01 0.07 17 8 0.00 -0.01 -0.02 0.06 -0.04 -0.04 0.04 -0.03 -0.05 18 1 -0.05 0.02 -0.04 -0.02 -0.03 -0.02 -0.02 -0.04 0.01 19 8 -0.02 -0.10 0.09 -0.01 -0.01 0.00 -0.02 -0.04 0.03 20 8 0.04 0.00 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1111.8841 1120.3939 1129.2885 Red. masses -- 2.7656 3.9607 2.8962 Frc consts -- 2.0145 2.9293 2.1761 IR Inten -- 8.8044 57.7825 18.6818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.01 0.02 -0.08 -0.12 -0.07 0.02 2 1 -0.01 -0.16 0.11 0.13 0.18 -0.01 0.06 -0.22 0.24 3 1 0.02 0.02 -0.04 0.06 0.20 -0.02 0.10 0.19 -0.09 4 1 0.04 -0.09 0.04 -0.02 -0.11 0.10 0.01 -0.34 0.24 5 6 0.04 0.07 -0.02 0.06 -0.09 0.12 0.10 0.16 -0.05 6 1 -0.10 0.09 -0.13 -0.07 -0.01 0.01 0.36 0.23 0.11 7 6 0.22 -0.11 0.06 -0.01 0.11 -0.10 0.03 0.05 -0.09 8 1 0.31 -0.22 0.11 -0.01 0.32 -0.11 -0.03 -0.01 -0.11 9 6 -0.17 0.04 0.12 0.00 -0.09 0.04 -0.01 -0.09 0.04 10 1 -0.33 -0.02 0.28 -0.18 0.10 -0.06 -0.26 0.10 -0.02 11 1 -0.51 0.03 0.23 0.27 -0.01 0.09 0.21 -0.01 0.12 12 6 0.03 0.00 -0.14 -0.02 0.06 -0.03 -0.02 0.06 -0.03 13 1 0.14 0.03 -0.22 0.03 -0.10 0.13 0.02 -0.09 0.12 14 1 0.01 0.03 0.00 -0.06 -0.13 0.13 -0.06 -0.15 0.08 15 1 0.11 0.02 -0.13 0.19 -0.03 -0.25 0.17 -0.03 -0.25 16 8 -0.07 0.02 0.03 -0.12 0.09 0.07 0.11 -0.10 -0.08 17 8 0.05 -0.03 -0.05 0.09 -0.05 -0.09 -0.10 0.07 0.11 18 1 -0.03 -0.08 -0.03 -0.28 -0.42 -0.07 0.00 0.14 -0.01 19 8 0.00 0.02 -0.04 0.17 -0.16 -0.03 0.02 -0.07 0.01 20 8 -0.02 0.02 0.01 -0.15 0.12 0.08 -0.04 0.02 0.02 28 29 30 A A A Frequencies -- 1156.0877 1173.5585 1205.7044 Red. masses -- 2.8332 3.5421 2.2357 Frc consts -- 2.2310 2.8742 1.9149 IR Inten -- 9.5899 13.2419 7.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.05 -0.03 0.00 0.08 -0.03 -0.04 -0.06 2 1 0.01 -0.41 0.33 -0.11 -0.26 0.10 0.17 0.16 0.05 3 1 0.16 0.21 -0.26 -0.01 -0.10 -0.06 0.05 0.21 0.05 4 1 0.20 -0.22 0.05 0.08 0.06 -0.08 -0.08 -0.19 0.18 5 6 0.21 0.03 -0.06 0.02 0.07 -0.10 0.05 0.07 0.17 6 1 0.12 0.03 -0.12 0.04 0.14 -0.11 0.29 0.33 0.26 7 6 -0.06 0.02 0.06 -0.06 -0.09 0.10 -0.05 -0.12 -0.14 8 1 -0.21 -0.13 0.01 -0.19 -0.16 0.04 -0.14 -0.20 -0.17 9 6 0.00 -0.04 -0.10 0.01 0.14 -0.09 0.06 0.11 0.04 10 1 -0.07 0.03 -0.14 0.25 -0.11 0.03 0.08 -0.09 0.23 11 1 0.18 0.01 -0.07 -0.20 0.00 -0.29 0.00 -0.06 -0.26 12 6 0.04 0.01 0.08 0.03 -0.09 0.07 -0.04 -0.09 -0.01 13 1 -0.21 0.00 0.19 -0.09 0.14 -0.14 0.17 0.07 -0.28 14 1 0.08 -0.05 -0.23 0.10 0.19 -0.20 -0.04 0.15 0.10 15 1 -0.17 -0.05 0.03 -0.29 0.02 0.37 -0.02 0.07 0.26 16 8 -0.11 0.05 0.09 0.04 -0.03 0.00 -0.05 0.02 -0.01 17 8 0.06 -0.04 -0.08 -0.02 0.03 0.03 0.02 -0.01 -0.01 18 1 -0.02 -0.14 0.02 -0.11 -0.11 -0.10 0.02 -0.04 0.03 19 8 -0.06 0.05 0.01 0.20 -0.08 -0.13 -0.02 0.03 0.02 20 8 0.07 -0.04 -0.03 -0.16 0.08 0.10 0.02 -0.01 -0.01 31 32 33 A A A Frequencies -- 1311.7867 1325.5031 1365.9908 Red. masses -- 1.2181 1.3192 1.3141 Frc consts -- 1.2350 1.3656 1.4447 IR Inten -- 0.3522 1.7003 7.3573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.02 0.03 0.04 -0.02 0.01 0.02 2 1 -0.07 -0.07 0.02 -0.06 -0.05 0.03 0.01 0.02 0.03 3 1 0.03 -0.04 -0.11 0.05 -0.02 -0.14 0.05 0.07 -0.06 4 1 0.09 0.07 -0.10 0.11 0.06 -0.10 0.06 0.05 -0.09 5 6 0.00 -0.06 -0.07 -0.01 -0.07 -0.02 0.00 -0.04 0.04 6 1 0.15 0.21 -0.06 0.32 0.48 0.02 -0.14 0.41 -0.23 7 6 -0.02 0.01 -0.02 -0.08 -0.05 -0.04 0.10 -0.07 -0.01 8 1 0.39 0.46 0.12 0.32 0.00 0.13 -0.40 0.60 -0.28 9 6 0.00 0.03 0.03 0.06 -0.01 0.01 -0.06 0.01 -0.01 10 1 -0.38 0.01 0.28 0.29 -0.03 -0.10 0.19 0.00 -0.16 11 1 0.36 -0.05 -0.24 -0.46 0.03 0.30 -0.03 0.00 -0.04 12 6 -0.02 -0.06 -0.01 -0.03 0.06 0.00 0.03 0.01 0.01 13 1 0.10 0.05 -0.19 0.09 -0.08 0.11 -0.10 0.01 0.06 14 1 0.00 0.10 -0.01 -0.04 -0.13 0.00 0.03 -0.03 -0.02 15 1 0.01 0.02 0.13 0.11 0.01 -0.14 -0.10 -0.02 0.00 16 8 0.01 0.00 0.02 0.00 0.01 0.01 0.01 -0.01 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.01 0.02 -0.01 0.00 0.01 -0.02 0.03 0.03 0.05 19 8 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.04 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1380.9630 1390.9975 1417.6964 Red. masses -- 1.2948 1.3902 1.3005 Frc consts -- 1.4548 1.5848 1.5400 IR Inten -- 3.6709 1.7284 17.8861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.03 -0.13 0.08 2 1 0.00 -0.10 0.00 0.03 -0.01 0.04 -0.06 0.52 -0.21 3 1 -0.11 -0.13 0.11 -0.01 0.01 0.01 0.39 0.37 -0.23 4 1 -0.06 -0.09 0.14 0.03 -0.02 0.00 -0.03 0.29 -0.40 5 6 -0.01 0.07 -0.07 0.03 -0.01 0.03 0.01 0.05 -0.03 6 1 0.36 -0.44 0.39 -0.31 0.03 -0.23 0.08 -0.18 0.11 7 6 0.01 -0.08 0.00 -0.03 0.00 0.04 0.00 -0.01 0.01 8 1 -0.08 0.58 -0.09 -0.19 0.10 -0.03 -0.02 0.03 0.00 9 6 0.04 0.01 -0.02 0.14 -0.01 -0.07 0.01 0.00 -0.01 10 1 -0.01 0.00 0.01 -0.53 0.02 0.29 -0.01 -0.04 0.04 11 1 -0.24 0.01 0.08 -0.38 0.03 0.19 -0.03 0.03 0.06 12 6 -0.01 0.01 0.00 -0.02 0.00 -0.06 0.00 0.00 -0.01 13 1 0.01 -0.02 0.04 -0.05 -0.15 0.15 -0.03 -0.02 0.03 14 1 -0.02 -0.05 0.03 -0.09 0.01 0.30 -0.01 -0.02 0.06 15 1 -0.01 0.01 0.00 -0.03 0.14 0.23 -0.04 0.01 0.03 16 8 -0.03 0.01 0.04 0.01 -0.01 -0.02 -0.01 0.00 0.01 17 8 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 19 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.6945 1434.7810 1486.5403 Red. masses -- 1.4283 1.2571 1.0719 Frc consts -- 1.7081 1.5247 1.3956 IR Inten -- 1.4357 9.6734 6.2068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 2 1 0.16 0.03 0.12 0.04 0.05 0.01 0.01 0.13 -0.03 3 1 -0.04 0.07 0.12 0.02 0.06 0.02 0.01 -0.08 -0.10 4 1 0.04 -0.04 -0.04 0.00 0.02 -0.04 0.12 -0.06 -0.02 5 6 0.09 0.08 0.03 0.02 0.02 0.02 0.00 0.00 0.00 6 1 -0.49 -0.27 -0.27 -0.20 -0.07 -0.12 -0.01 -0.03 0.01 7 6 -0.11 -0.07 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.01 8 1 0.49 0.32 0.19 -0.10 0.11 -0.03 0.00 -0.03 0.02 9 6 -0.02 0.01 0.05 0.04 0.00 -0.03 0.03 -0.01 0.07 10 1 0.33 -0.03 -0.11 -0.14 0.01 0.05 -0.16 0.50 -0.41 11 1 0.01 -0.02 -0.01 -0.15 0.01 0.06 -0.28 -0.33 -0.50 12 6 0.02 0.01 -0.02 -0.08 -0.01 0.11 0.00 0.00 -0.01 13 1 -0.08 -0.02 0.05 0.34 0.17 -0.30 0.09 -0.10 0.09 14 1 0.00 0.04 0.07 0.05 0.13 -0.49 0.01 -0.03 -0.09 15 1 -0.01 0.02 0.01 0.43 -0.15 -0.36 0.04 0.07 0.11 16 8 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.3558 1506.8033 1511.6796 Red. masses -- 1.0506 1.0568 1.0623 Frc consts -- 1.3749 1.4136 1.4302 IR Inten -- 5.7912 2.3740 10.3062 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.05 0.00 -0.01 0.01 0.00 0.00 2 1 0.23 -0.28 0.28 0.47 0.31 0.31 -0.10 -0.09 -0.06 3 1 -0.05 0.42 0.52 -0.22 -0.20 0.16 0.05 0.08 -0.01 4 1 -0.29 0.36 -0.23 0.52 -0.10 -0.32 -0.14 0.04 0.06 5 6 -0.01 -0.03 -0.03 -0.03 0.00 -0.02 0.01 0.00 0.00 6 1 0.09 0.07 0.00 0.08 -0.01 0.07 -0.04 0.02 -0.04 7 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 8 1 0.00 -0.02 0.01 -0.05 -0.05 -0.01 0.03 0.00 0.02 9 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 0.02 10 1 -0.05 0.08 -0.06 -0.03 -0.03 0.05 -0.10 0.13 -0.04 11 1 -0.05 -0.05 -0.08 0.02 0.02 0.04 -0.13 -0.08 -0.09 12 6 0.00 0.01 0.00 0.01 0.00 0.01 0.03 0.01 0.03 13 1 0.09 -0.06 0.04 -0.04 0.11 -0.10 -0.14 0.38 -0.36 14 1 0.00 -0.08 -0.05 -0.02 -0.05 0.10 -0.05 -0.19 0.34 15 1 -0.02 0.04 0.07 -0.12 -0.08 -0.11 -0.41 -0.30 -0.41 16 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.9226 1734.3842 3057.4477 Red. masses -- 1.0413 1.0358 1.0585 Frc consts -- 1.4062 1.8357 5.8301 IR Inten -- 10.9741 69.3390 8.3592 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 2 1 0.02 -0.04 0.03 0.00 0.00 0.00 -0.14 0.06 0.16 3 1 0.00 0.04 0.05 0.00 0.00 0.00 0.23 -0.12 0.12 4 1 -0.03 0.04 -0.03 0.00 0.00 0.00 -0.09 -0.14 -0.12 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.10 0.05 0.05 0.01 0.00 0.01 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.05 0.01 0.12 9 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.05 10 1 -0.01 0.07 -0.09 0.00 0.00 0.00 -0.17 -0.34 -0.29 11 1 -0.08 -0.05 -0.01 0.01 0.00 0.00 -0.11 0.68 -0.32 12 6 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.56 0.14 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.02 14 1 0.03 0.64 0.19 0.00 0.00 0.00 0.09 -0.01 0.02 15 1 0.38 -0.03 -0.14 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.75 -0.42 -0.51 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.3171 3061.6976 3091.9009 Red. masses -- 1.0403 1.0366 1.0874 Frc consts -- 5.7401 5.7252 6.1247 IR Inten -- 15.6904 16.4503 7.0940 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.32 0.15 0.36 -0.06 0.03 0.07 -0.03 0.01 0.04 3 1 0.47 -0.24 0.24 0.08 -0.04 0.04 -0.01 0.00 0.00 4 1 -0.21 -0.31 -0.28 -0.04 -0.06 -0.05 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 6 1 -0.02 0.01 0.03 0.04 -0.02 -0.06 0.16 -0.07 -0.21 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 -0.07 8 1 0.03 -0.01 -0.08 0.00 0.00 0.01 -0.35 0.07 0.81 9 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.00 10 1 0.08 0.16 0.14 0.00 -0.01 -0.01 -0.06 -0.12 -0.11 11 1 0.05 -0.29 0.14 0.00 -0.01 0.01 0.05 -0.25 0.13 12 6 0.00 0.00 0.01 0.02 0.00 -0.04 0.00 -0.01 0.00 13 1 -0.03 -0.08 -0.06 0.17 0.47 0.39 0.01 0.03 0.03 14 1 0.05 0.00 0.01 -0.53 0.04 -0.11 0.05 -0.01 0.01 15 1 -0.02 0.08 -0.04 0.09 -0.46 0.23 -0.02 0.09 -0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3101.1133 3111.0359 3132.3774 Red. masses -- 1.0986 1.0864 1.1008 Frc consts -- 6.2250 6.1949 6.3639 IR Inten -- 6.5509 11.0954 32.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 2 1 0.01 -0.01 -0.01 0.12 -0.06 -0.14 0.11 -0.05 -0.13 3 1 0.01 0.00 0.00 0.08 -0.04 0.04 0.14 -0.08 0.08 4 1 0.01 0.01 0.01 -0.04 -0.05 -0.05 0.01 0.03 0.02 5 6 0.00 0.00 0.00 0.04 -0.02 -0.06 0.01 0.00 -0.01 6 1 0.03 -0.01 -0.04 -0.51 0.25 0.70 -0.08 0.04 0.12 7 6 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 0.00 8 1 -0.13 0.03 0.30 -0.10 0.02 0.25 -0.02 0.00 0.05 9 6 -0.02 -0.08 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 10 1 0.28 0.54 0.49 -0.03 -0.06 -0.05 0.08 0.15 0.14 11 1 -0.07 0.38 -0.20 0.01 -0.07 0.03 -0.01 0.06 -0.03 12 6 0.01 0.02 0.01 0.01 0.01 0.00 -0.07 -0.04 -0.04 13 1 -0.06 -0.15 -0.13 -0.02 -0.07 -0.06 0.16 0.48 0.39 14 1 -0.11 0.02 -0.02 -0.15 0.02 -0.03 0.65 -0.07 0.11 15 1 0.03 -0.14 0.08 0.02 -0.08 0.04 -0.03 0.05 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3136.7306 3143.7029 3151.8019 Red. masses -- 1.1007 1.1029 1.1030 Frc consts -- 6.3806 6.4220 6.4559 IR Inten -- 5.1674 15.8047 14.4688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.02 0.01 0.00 0.01 0.01 -0.05 -0.07 2 1 0.26 -0.12 -0.32 0.01 0.00 0.00 -0.43 0.18 0.47 3 1 0.57 -0.31 0.31 -0.06 0.04 -0.03 0.00 -0.01 -0.01 4 1 0.19 0.32 0.27 -0.05 -0.07 -0.06 0.32 0.48 0.41 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 6 1 0.09 -0.04 -0.13 -0.04 0.02 0.05 -0.12 0.06 0.17 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 0.04 9 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 -0.02 -0.03 -0.03 0.04 0.07 0.07 0.01 0.01 0.01 11 1 0.01 -0.03 0.01 -0.02 0.13 -0.07 0.00 0.01 -0.01 12 6 0.02 0.00 0.01 0.04 -0.08 0.02 0.00 -0.01 0.00 13 1 -0.02 -0.08 -0.06 0.09 0.22 0.20 0.02 0.05 0.04 14 1 -0.19 0.02 -0.03 -0.42 0.02 -0.08 0.00 0.00 0.00 15 1 -0.01 0.08 -0.04 -0.13 0.71 -0.38 -0.01 0.05 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 851.539381295.448031796.24930 X 0.99974 0.01239 -0.01907 Y -0.01279 0.99970 -0.02099 Z 0.01881 0.02122 0.99960 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10171 0.06686 0.04822 Rotational constants (GHZ): 2.11939 1.39314 1.00473 1 imaginary frequencies ignored. Zero-point vibrational energy 423968.6 (Joules/Mol) 101.33092 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.75 127.45 267.21 293.92 316.21 (Kelvin) 363.42 417.17 449.05 496.54 550.98 630.09 774.67 841.41 935.98 986.00 1110.27 1219.34 1252.07 1309.13 1355.99 1390.62 1477.00 1546.12 1599.75 1611.99 1624.79 1663.35 1688.49 1734.74 1887.37 1907.10 1965.35 1986.90 2001.33 2039.75 2049.82 2064.33 2138.80 2144.29 2167.95 2174.97 2178.19 2495.39 4398.98 4403.11 4405.09 4448.55 4461.80 4476.08 4506.79 4513.05 4523.08 4534.73 Zero-point correction= 0.161481 (Hartree/Particle) Thermal correction to Energy= 0.171102 Thermal correction to Enthalpy= 0.172046 Thermal correction to Gibbs Free Energy= 0.126102 Sum of electronic and zero-point Energies= -497.670443 Sum of electronic and thermal Energies= -497.660822 Sum of electronic and thermal Enthalpies= -497.659878 Sum of electronic and thermal Free Energies= -497.705823 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.368 35.572 96.699 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.073 Vibrational 105.591 29.610 25.634 Vibration 1 0.596 1.976 4.689 Vibration 2 0.601 1.957 3.691 Vibration 3 0.632 1.859 2.270 Vibration 4 0.640 1.834 2.094 Vibration 5 0.647 1.811 1.961 Vibration 6 0.664 1.758 1.712 Vibration 7 0.686 1.692 1.474 Vibration 8 0.700 1.651 1.351 Vibration 9 0.723 1.585 1.188 Vibration 10 0.752 1.507 1.027 Vibration 11 0.798 1.387 0.833 Vibration 12 0.893 1.165 0.569 Vibration 13 0.942 1.064 0.477 Q Log10(Q) Ln(Q) Total Bot 0.993935D-58 -58.002642 -133.556019 Total V=0 0.187650D+17 16.273348 37.470768 Vib (Bot) 0.159850D-71 -71.796287 -165.317061 Vib (Bot) 1 0.387384D+01 0.588142 1.354246 Vib (Bot) 2 0.232170D+01 0.365806 0.842300 Vib (Bot) 3 0.107931D+01 0.033148 0.076325 Vib (Bot) 4 0.974464D+00 -0.011234 -0.025868 Vib (Bot) 5 0.900090D+00 -0.045714 -0.105261 Vib (Bot) 6 0.771737D+00 -0.112531 -0.259111 Vib (Bot) 7 0.659570D+00 -0.180739 -0.416167 Vib (Bot) 8 0.605119D+00 -0.218159 -0.502330 Vib (Bot) 9 0.536296D+00 -0.270596 -0.623070 Vib (Bot) 10 0.471160D+00 -0.326832 -0.752559 Vib (Bot) 11 0.395393D+00 -0.402971 -0.927876 Vib (Bot) 12 0.294696D+00 -0.530626 -1.221812 Vib (Bot) 13 0.259312D+00 -0.586178 -1.349725 Vib (V=0) 0.301789D+03 2.479703 5.709727 Vib (V=0) 1 0.440598D+01 0.644042 1.482962 Vib (V=0) 2 0.287493D+01 0.458627 1.056029 Vib (V=0) 3 0.168950D+01 0.227759 0.524435 Vib (V=0) 4 0.159525D+01 0.202830 0.467033 Vib (V=0) 5 0.152964D+01 0.184590 0.425033 Vib (V=0) 6 0.141955D+01 0.152152 0.350342 Vib (V=0) 7 0.132767D+01 0.123089 0.283423 Vib (V=0) 8 0.128496D+01 0.108891 0.250731 Vib (V=0) 9 0.123322D+01 0.091041 0.209629 Vib (V=0) 10 0.118702D+01 0.074457 0.171443 Vib (V=0) 11 0.113744D+01 0.055930 0.128784 Vib (V=0) 12 0.108038D+01 0.033578 0.077316 Vib (V=0) 13 0.106324D+01 0.026632 0.061324 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.503897D+06 5.702342 13.130128 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000828 -0.000000199 -0.000000830 2 1 0.000000085 -0.000000039 -0.000001669 3 1 -0.000001035 0.000000334 -0.000001353 4 1 0.000000118 0.000000959 -0.000000877 5 6 0.000007779 -0.000004249 -0.000000370 6 1 -0.000000075 0.000000425 0.000001720 7 6 0.000004783 -0.000006683 -0.000000348 8 1 -0.000000051 -0.000001196 -0.000000666 9 6 0.000000195 -0.000001330 0.000001816 10 1 -0.000001360 -0.000000688 0.000000264 11 1 -0.000000922 0.000000563 0.000000678 12 6 0.000002202 -0.000000625 0.000000938 13 1 0.000000920 0.000001111 0.000001837 14 1 -0.000000557 -0.000000138 0.000001758 15 1 0.000001331 -0.000000875 0.000001910 16 8 0.000023492 -0.000019144 -0.000032133 17 8 -0.000031937 0.000018006 0.000031151 18 1 -0.000006587 0.000006160 -0.000008720 19 8 0.000033603 -0.000014381 -0.000016440 20 8 -0.000031155 0.000021987 0.000021333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033603 RMS 0.000011640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049245 RMS 0.000007084 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14615 0.00109 0.00166 0.00216 0.00277 Eigenvalues --- 0.00394 0.02270 0.03490 0.03681 0.03817 Eigenvalues --- 0.03942 0.04252 0.04446 0.04497 0.04576 Eigenvalues --- 0.04604 0.05091 0.05874 0.06584 0.07231 Eigenvalues --- 0.07845 0.09004 0.10344 0.11693 0.12258 Eigenvalues --- 0.12484 0.13406 0.14480 0.15053 0.16188 Eigenvalues --- 0.16845 0.18320 0.21168 0.22460 0.23147 Eigenvalues --- 0.25021 0.26477 0.27365 0.27649 0.29378 Eigenvalues --- 0.30701 0.31662 0.33406 0.33552 0.34052 Eigenvalues --- 0.34122 0.34234 0.34286 0.34460 0.34581 Eigenvalues --- 0.34933 0.34982 0.35609 0.45584 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.65507 -0.65490 -0.23360 0.22875 -0.07150 R10 D46 D43 A32 D45 1 0.06753 -0.06324 -0.05920 -0.04877 0.03855 Angle between quadratic step and forces= 81.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012278 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06072 R3 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R4 2.85738 0.00000 0.00000 0.00000 0.00000 2.85738 R5 2.05895 0.00000 0.00000 0.00000 0.00000 2.05896 R6 2.89386 0.00000 0.00000 0.00001 0.00001 2.89387 R7 2.73253 -0.00001 0.00000 -0.00002 -0.00002 2.73251 R8 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R9 2.87397 0.00000 0.00000 0.00000 0.00000 2.87397 R10 2.73531 -0.00001 0.00000 -0.00002 -0.00002 2.73530 R11 2.06084 0.00000 0.00000 0.00000 0.00000 2.06084 R12 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R13 2.88263 0.00000 0.00000 0.00000 0.00000 2.88263 R14 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05794 R16 2.05739 0.00000 0.00000 0.00000 0.00000 2.05740 R17 2.56467 -0.00005 0.00000 -0.00012 -0.00012 2.56455 R18 2.25296 0.00000 0.00000 -0.00002 -0.00002 2.25294 R19 2.22110 -0.00001 0.00000 -0.00002 -0.00002 2.22108 R20 2.56380 -0.00005 0.00000 -0.00011 -0.00011 2.56369 A1 1.89653 0.00000 0.00000 0.00000 0.00000 1.89652 A2 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A3 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A4 1.89125 0.00000 0.00000 0.00000 0.00000 1.89125 A5 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A6 1.92912 0.00000 0.00000 0.00000 0.00000 1.92912 A7 1.93353 0.00000 0.00000 0.00000 0.00000 1.93353 A8 1.98342 0.00000 0.00000 0.00001 0.00001 1.98343 A9 1.95169 0.00000 0.00000 0.00001 0.00001 1.95170 A10 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91617 A11 1.76046 0.00000 0.00000 0.00001 0.00001 1.76047 A12 1.90569 0.00000 0.00000 -0.00002 -0.00002 1.90568 A13 1.92292 0.00000 0.00000 0.00002 0.00002 1.92294 A14 2.00100 0.00000 0.00000 -0.00002 -0.00002 2.00098 A15 1.86932 0.00000 0.00000 -0.00001 -0.00001 1.86931 A16 1.91348 0.00000 0.00000 0.00002 0.00002 1.91349 A17 1.85800 0.00000 0.00000 0.00000 0.00000 1.85800 A18 1.89301 0.00000 0.00000 -0.00001 -0.00001 1.89301 A19 1.87392 0.00000 0.00000 0.00002 0.00002 1.87394 A20 1.87752 0.00000 0.00000 0.00000 0.00000 1.87752 A21 2.01275 0.00000 0.00000 -0.00002 -0.00002 2.01273 A22 1.85738 0.00000 0.00000 0.00000 0.00000 1.85738 A23 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A24 1.92375 0.00000 0.00000 0.00000 0.00000 1.92374 A25 1.96065 0.00000 0.00000 0.00000 0.00000 1.96065 A26 1.91844 0.00000 0.00000 0.00000 0.00000 1.91844 A27 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A28 1.87267 0.00000 0.00000 0.00000 0.00000 1.87267 A29 1.88549 0.00000 0.00000 0.00000 0.00000 1.88549 A30 1.88482 0.00000 0.00000 0.00000 0.00000 1.88482 A31 1.94482 -0.00001 0.00000 0.00000 0.00000 1.94481 A32 1.80544 0.00000 0.00000 0.00003 0.00003 1.80547 A33 2.81285 0.00000 0.00000 -0.00001 -0.00001 2.81284 A34 1.92122 -0.00001 0.00000 0.00000 0.00000 1.92122 A35 1.77461 0.00000 0.00000 0.00000 0.00000 1.77461 D1 3.03878 0.00000 0.00000 -0.00010 -0.00010 3.03868 D2 -1.07750 0.00000 0.00000 -0.00010 -0.00010 -1.07760 D3 1.08984 0.00000 0.00000 -0.00012 -0.00012 1.08973 D4 -1.15167 0.00000 0.00000 -0.00010 -0.00010 -1.15177 D5 1.01524 0.00000 0.00000 -0.00011 -0.00011 1.01513 D6 -3.10061 0.00000 0.00000 -0.00012 -0.00012 -3.10073 D7 0.93689 0.00000 0.00000 -0.00010 -0.00010 0.93679 D8 3.10380 0.00000 0.00000 -0.00010 -0.00010 3.10370 D9 -1.01205 0.00000 0.00000 -0.00011 -0.00011 -1.01217 D10 0.65055 0.00000 0.00000 -0.00010 -0.00010 0.65046 D11 -1.51761 0.00000 0.00000 -0.00012 -0.00012 -1.51773 D12 2.66454 0.00000 0.00000 -0.00009 -0.00009 2.66445 D13 2.82682 0.00000 0.00000 -0.00010 -0.00010 2.82672 D14 0.65866 0.00000 0.00000 -0.00012 -0.00012 0.65854 D15 -1.44238 0.00000 0.00000 -0.00009 -0.00009 -1.44247 D16 -1.54146 0.00000 0.00000 -0.00010 -0.00010 -1.54156 D17 2.57356 0.00000 0.00000 -0.00012 -0.00012 2.57345 D18 0.47253 0.00000 0.00000 -0.00009 -0.00009 0.47244 D19 -1.17761 0.00000 0.00000 0.00010 0.00010 -1.17752 D20 3.04992 0.00000 0.00000 0.00009 0.00009 3.05001 D21 1.03262 0.00000 0.00000 0.00010 0.00010 1.03272 D22 3.03358 0.00000 0.00000 -0.00009 -0.00009 3.03349 D23 1.04062 0.00000 0.00000 -0.00010 -0.00010 1.04052 D24 -1.11372 0.00000 0.00000 -0.00009 -0.00009 -1.11381 D25 0.86042 0.00000 0.00000 -0.00011 -0.00011 0.86031 D26 -1.13254 0.00000 0.00000 -0.00012 -0.00012 -1.13266 D27 2.99630 0.00000 0.00000 -0.00011 -0.00011 2.99619 D28 -1.16173 0.00000 0.00000 -0.00012 -0.00012 -1.16184 D29 3.12850 0.00000 0.00000 -0.00013 -0.00013 3.12837 D30 0.97415 0.00000 0.00000 -0.00012 -0.00012 0.97404 D31 -1.63546 0.00000 0.00000 0.00003 0.00003 -1.63543 D32 0.42141 0.00000 0.00000 0.00004 0.00004 0.42145 D33 2.47921 0.00000 0.00000 0.00006 0.00006 2.47927 D34 1.13024 0.00000 0.00000 0.00000 0.00000 1.13024 D35 -3.06918 0.00000 0.00000 0.00000 0.00000 -3.06919 D36 -0.98410 0.00000 0.00000 0.00000 0.00000 -0.98410 D37 -3.03737 0.00000 0.00000 0.00001 0.00001 -3.03736 D38 -0.95361 0.00000 0.00000 0.00001 0.00001 -0.95360 D39 1.13148 0.00000 0.00000 0.00001 0.00001 1.13149 D40 -0.99948 0.00000 0.00000 0.00001 0.00001 -0.99947 D41 1.08428 0.00000 0.00000 0.00001 0.00001 1.08429 D42 -3.11382 0.00000 0.00000 0.00001 0.00001 -3.11380 D43 -1.30299 0.00000 0.00000 0.00015 0.00015 -1.30285 D44 0.24880 0.00000 0.00000 -0.00111 -0.00111 0.24769 D45 0.01967 0.00000 0.00000 0.00106 0.00106 0.02073 D46 1.02486 0.00000 0.00000 -0.00012 -0.00012 1.02473 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000433 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-8.360990D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5121 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0896 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5314 -DE/DX = 0.0 ! ! R7 R(5,16) 1.446 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5208 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4475 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0927 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5254 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3572 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1922 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1754 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3567 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6629 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.847 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.3159 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3608 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.0708 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5304 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.783 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.6418 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.8236 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7885 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.867 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.1882 -DE/DX = 0.0 ! ! A13 A(5,7,8) 110.1751 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.6486 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.1041 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6341 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4558 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.4616 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.3679 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.5737 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.3223 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.42 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5293 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2225 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.3368 -DE/DX = 0.0 ! ! A26 A(9,12,14) 109.9184 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.0944 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.2961 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0306 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.992 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.4299 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.4442 -DE/DX = 0.0 ! ! A33 A(17,18,20) 161.1644 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.0776 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.6776 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.1094 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -61.7359 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 62.4433 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -65.9858 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 58.1688 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -177.652 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.6799 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 177.8345 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -57.9863 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 37.2739 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -86.9527 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 152.6669 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 161.9649 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 37.7383 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -82.6421 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -88.3191 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 147.4543 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 27.0739 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -67.4723 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 174.7478 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.1648 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 173.8116 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 59.6234 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -63.8117 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 49.2987 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -64.8896 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 171.6754 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -66.562 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 179.2498 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 55.8147 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -93.7049 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 24.1449 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 142.0484 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 64.7579 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -175.8512 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -56.3845 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -174.0287 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -54.6377 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 64.8289 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -57.2661 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 62.1248 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -178.4085 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -74.6561 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 14.255 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 1.1269 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:22:05 2017.