Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514260/Gau-24351.inp" -scrdir="/scratch/webmo-13362/514260/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24352. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C6H12O2 n-butyl acetate (260°) --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 4 A4 3 D3 0 C 4 B6 3 A5 6 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 7 D6 0 H 8 B9 2 A8 9 D7 0 H 8 B10 2 A9 9 D8 0 H 4 B11 3 A10 7 D9 0 H 4 B12 3 A11 7 D10 0 H 7 B13 4 A12 6 D11 0 H 7 B14 4 A13 6 D12 0 H 6 B15 5 A14 7 D13 0 H 6 B16 5 A15 7 D14 0 H 5 B17 6 A16 17 D15 0 H 5 B18 6 A17 18 D16 0 H 5 B19 6 A18 18 D17 0 Variables: B1 1.20361 B2 1.38028 B3 1.43729 B4 6.94655 B5 1.53215 B6 1.52163 B7 1.51239 B8 1.09095 B9 1.09536 B10 1.09624 B11 1.09878 B12 1.10094 B13 1.09788 B14 1.09731 B15 1.09901 B16 1.09931 B17 1.09561 B18 1.09656 B19 1.09669 A1 121.3159 A2 116.93809 A3 49.01005 A4 21.16101 A5 108.13559 A6 124.7585 A7 110.24344 A8 111.19741 A9 108.89946 A10 109.15717 A11 110.2232 A12 108.66329 A13 108.44245 A14 109.39942 A15 109.38697 A16 111.26265 A17 111.13896 A18 111.17458 D1 -100.79996 D2 -14.44604 D3 -179.40787 D4 0.56087 D5 175.13313 D6 -158.32914 D7 122.11551 D8 -120.27098 D9 -120.64309 D10 120.91509 D11 -122.24389 D12 122.14538 D13 122.00244 D14 -122.10285 D15 57.92163 D16 120.08556 D17 -120.10449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 estimate D2E/DX2 ! ! R2 R(2,3) 1.3803 estimate D2E/DX2 ! ! R3 R(2,8) 1.5124 estimate D2E/DX2 ! ! R4 R(3,4) 1.4373 estimate D2E/DX2 ! ! R5 R(4,7) 1.5216 estimate D2E/DX2 ! ! R6 R(4,12) 1.0988 estimate D2E/DX2 ! ! R7 R(4,13) 1.1009 estimate D2E/DX2 ! ! R8 R(5,6) 1.5321 estimate D2E/DX2 ! ! R9 R(5,18) 1.0956 estimate D2E/DX2 ! ! R10 R(5,19) 1.0966 estimate D2E/DX2 ! ! R11 R(5,20) 1.0967 estimate D2E/DX2 ! ! R12 R(6,7) 1.5343 estimate D2E/DX2 ! ! R13 R(6,16) 1.099 estimate D2E/DX2 ! ! R14 R(6,17) 1.0993 estimate D2E/DX2 ! ! R15 R(7,14) 1.0979 estimate D2E/DX2 ! ! R16 R(7,15) 1.0973 estimate D2E/DX2 ! ! R17 R(8,9) 1.0909 estimate D2E/DX2 ! ! R18 R(8,10) 1.0954 estimate D2E/DX2 ! ! R19 R(8,11) 1.0962 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.3159 estimate D2E/DX2 ! ! A2 A(1,2,8) 124.7585 estimate D2E/DX2 ! ! A3 A(3,2,8) 113.7671 estimate D2E/DX2 ! ! A4 A(2,3,4) 116.9381 estimate D2E/DX2 ! ! A5 A(3,4,7) 108.1356 estimate D2E/DX2 ! ! A6 A(3,4,12) 109.1572 estimate D2E/DX2 ! ! A7 A(3,4,13) 110.2232 estimate D2E/DX2 ! ! A8 A(7,4,12) 110.8179 estimate D2E/DX2 ! ! A9 A(7,4,13) 110.5208 estimate D2E/DX2 ! ! A10 A(12,4,13) 107.9821 estimate D2E/DX2 ! ! A11 A(6,5,18) 111.2627 estimate D2E/DX2 ! ! A12 A(6,5,19) 111.139 estimate D2E/DX2 ! ! A13 A(6,5,20) 111.1746 estimate D2E/DX2 ! ! A14 A(18,5,19) 107.7552 estimate D2E/DX2 ! ! A15 A(18,5,20) 107.7512 estimate D2E/DX2 ! ! A16 A(19,5,20) 107.584 estimate D2E/DX2 ! ! A17 A(5,6,7) 112.7252 estimate D2E/DX2 ! ! A18 A(5,6,16) 109.3994 estimate D2E/DX2 ! ! A19 A(5,6,17) 109.387 estimate D2E/DX2 ! ! A20 A(7,6,16) 109.4357 estimate D2E/DX2 ! ! A21 A(7,6,17) 109.5212 estimate D2E/DX2 ! ! A22 A(16,6,17) 106.1594 estimate D2E/DX2 ! ! A23 A(4,7,6) 112.5879 estimate D2E/DX2 ! ! A24 A(4,7,14) 108.6633 estimate D2E/DX2 ! ! A25 A(4,7,15) 108.4424 estimate D2E/DX2 ! ! A26 A(6,7,14) 110.1074 estimate D2E/DX2 ! ! A27 A(6,7,15) 110.1521 estimate D2E/DX2 ! ! A28 A(14,7,15) 106.6939 estimate D2E/DX2 ! ! A29 A(2,8,9) 110.2434 estimate D2E/DX2 ! ! A30 A(2,8,10) 111.1974 estimate D2E/DX2 ! ! A31 A(2,8,11) 108.8995 estimate D2E/DX2 ! ! A32 A(9,8,10) 109.8726 estimate D2E/DX2 ! ! A33 A(9,8,11) 109.5956 estimate D2E/DX2 ! ! A34 A(10,8,11) 106.9614 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -100.8 estimate D2E/DX2 ! ! D2 D(8,2,3,4) 83.568 estimate D2E/DX2 ! ! D3 D(1,2,8,9) 8.5779 estimate D2E/DX2 ! ! D4 D(1,2,8,10) 130.6934 estimate D2E/DX2 ! ! D5 D(1,2,8,11) -111.6931 estimate D2E/DX2 ! ! D6 D(3,2,8,9) -175.9645 estimate D2E/DX2 ! ! D7 D(3,2,8,10) -53.849 estimate D2E/DX2 ! ! D8 D(3,2,8,11) 63.7645 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 179.726 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 59.083 estimate D2E/DX2 ! ! D11 D(2,3,4,13) -59.3589 estimate D2E/DX2 ! ! D12 D(3,4,7,6) -179.3803 estimate D2E/DX2 ! ! D13 D(3,4,7,14) 58.3758 estimate D2E/DX2 ! ! D14 D(3,4,7,15) -57.2349 estimate D2E/DX2 ! ! D15 D(12,4,7,6) -59.7783 estimate D2E/DX2 ! ! D16 D(12,4,7,14) 177.9778 estimate D2E/DX2 ! ! D17 D(12,4,7,15) 62.367 estimate D2E/DX2 ! ! D18 D(13,4,7,6) 59.8899 estimate D2E/DX2 ! ! D19 D(13,4,7,14) -62.354 estimate D2E/DX2 ! ! D20 D(13,4,7,15) -177.9647 estimate D2E/DX2 ! ! D21 D(18,5,6,7) -179.9755 estimate D2E/DX2 ! ! D22 D(18,5,6,16) -57.9731 estimate D2E/DX2 ! ! D23 D(18,5,6,17) 57.9216 estimate D2E/DX2 ! ! D24 D(19,5,6,7) -59.89 estimate D2E/DX2 ! ! D25 D(19,5,6,16) 62.1125 estimate D2E/DX2 ! ! D26 D(19,5,6,17) 178.0072 estimate D2E/DX2 ! ! D27 D(20,5,6,7) 59.92 estimate D2E/DX2 ! ! D28 D(20,5,6,16) -178.0776 estimate D2E/DX2 ! ! D29 D(20,5,6,17) -62.1829 estimate D2E/DX2 ! ! D30 D(5,6,7,4) 179.8713 estimate D2E/DX2 ! ! D31 D(5,6,7,14) -58.7032 estimate D2E/DX2 ! ! D32 D(5,6,7,15) 58.6968 estimate D2E/DX2 ! ! D33 D(16,6,7,4) 57.8893 estimate D2E/DX2 ! ! D34 D(16,6,7,14) 179.3148 estimate D2E/DX2 ! ! D35 D(16,6,7,15) -63.2852 estimate D2E/DX2 ! ! D36 D(17,6,7,4) -58.1015 estimate D2E/DX2 ! ! D37 D(17,6,7,14) 63.324 estimate D2E/DX2 ! ! D38 D(17,6,7,15) -179.276 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 101 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 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.203608 3 8 0 1.179192 0.000000 1.921016 4 6 0 1.610670 -1.258641 2.464564 5 6 0 4.806369 -2.095799 4.556429 6 6 0 3.484730 -2.320658 3.814684 7 6 0 2.921508 -1.031215 3.203044 8 6 0 -1.238044 0.105417 2.065851 9 1 0 -2.134943 0.028565 1.449546 10 1 0 -1.249702 -0.670715 2.838706 11 1 0 -1.229180 1.071835 2.583245 12 1 0 1.743848 -1.978565 1.645246 13 1 0 0.846893 -1.659661 3.148595 14 1 0 2.756995 -0.281585 3.988115 15 1 0 3.645073 -0.598508 2.500691 16 1 0 3.633545 -3.066919 3.021730 17 1 0 2.746981 -2.751978 4.506191 18 1 0 5.186798 -3.030654 4.982679 19 1 0 5.575058 -1.698106 3.883072 20 1 0 4.682781 -1.379718 5.377815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203608 0.000000 3 O 2.254062 1.380278 0.000000 4 C 3.201955 2.401759 1.437288 0.000000 5 C 6.946553 6.223742 4.949160 3.910143 0.000000 6 C 5.663975 4.934219 3.779806 2.542204 1.532148 7 C 4.456243 3.687324 2.396386 1.521635 2.552977 8 C 2.410727 1.512392 2.423865 3.183520 6.898062 9 H 2.580694 2.149252 3.347625 4.088616 7.896041 10 H 3.173305 2.164523 2.681705 2.944040 6.454257 11 H 3.054974 2.136144 2.718020 3.675589 7.096140 12 H 3.108466 2.674093 2.075959 1.098776 4.227028 13 H 3.658600 2.693451 2.090896 1.100940 4.224885 14 H 4.856478 3.928587 2.615655 2.142407 2.795405 15 H 4.460743 3.914996 2.602846 2.139130 2.795809 16 H 5.633781 5.090600 4.079389 2.769896 2.161919 17 H 5.951894 5.101602 4.088334 2.772994 2.161983 18 H 7.804796 7.097121 5.883839 4.719070 1.095614 19 H 7.003077 6.414387 5.104593 4.233399 1.096564 20 H 7.263123 6.423089 5.111577 4.235511 1.096687 6 7 8 9 10 6 C 0.000000 7 C 1.534270 0.000000 8 C 5.590067 4.459486 0.000000 9 H 6.534023 5.455785 1.090947 0.000000 10 H 5.107807 4.202582 1.095364 1.789528 0.000000 11 H 5.936867 4.694165 1.096239 1.787202 1.761295 12 H 2.802527 2.170505 3.662181 4.371715 3.477953 13 H 2.799781 2.168395 2.938503 3.824686 2.338751 14 H 2.171979 1.097883 4.450305 5.520108 4.186429 15 H 2.172116 1.097306 4.952720 5.908191 4.906964 16 H 1.099013 2.164247 5.891502 6.732699 5.442554 17 H 1.099314 2.165566 5.477262 6.395912 4.804752 18 H 2.182967 3.506622 7.721492 8.686182 7.182929 19 H 2.182137 2.819310 7.278279 8.267259 6.980228 20 H 2.182676 2.820136 6.944847 7.993493 6.491850 11 12 13 14 15 11 H 0.000000 12 H 4.361614 0.000000 13 H 3.477178 1.779406 0.000000 14 H 4.437904 3.065167 2.500475 0.000000 15 H 5.153174 2.500201 3.061966 1.761123 0.000000 16 H 6.400597 2.578793 3.124403 3.075765 2.522829 17 H 5.842014 3.128810 2.578092 2.524152 3.076692 18 H 7.984515 4.909100 4.906961 3.801379 3.801647 19 H 7.460548 4.445750 4.785026 3.155796 2.616283 20 H 6.983625 4.788321 4.445427 2.616450 3.156734 16 17 18 19 20 16 H 0.000000 17 H 1.757501 0.000000 18 H 2.501846 2.501481 0.000000 19 H 2.526863 3.081711 1.770754 0.000000 20 H 3.081994 2.527874 1.770807 1.769686 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.859479 -1.188945 0.218198 2 6 0 -2.249693 -0.189433 -0.060744 3 8 0 -0.961133 -0.248742 -0.551930 4 6 0 0.102798 0.016075 0.377435 5 6 0 3.969029 0.013284 -0.206919 6 6 0 2.636789 0.141008 0.538936 7 6 0 1.423992 -0.108469 -0.367083 8 6 0 -2.821816 1.209909 -0.017780 9 1 0 -3.810210 1.199602 0.443887 10 1 0 -2.161889 1.890952 0.530398 11 1 0 -2.898293 1.593847 -1.041734 12 1 0 0.049607 -0.707903 1.202260 13 1 0 -0.006456 1.025338 0.803488 14 1 0 1.424627 0.603223 -1.203050 15 1 0 1.481086 -1.111946 -0.807372 16 1 0 2.618640 -0.568652 1.377913 17 1 0 2.562577 1.143299 0.984353 18 1 0 4.817709 0.195383 0.461626 19 1 0 4.088734 -0.989704 -0.633697 20 1 0 4.032165 0.733815 -1.031281 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4037080 0.6986718 0.6689172 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2989734105 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313955697 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16509 -19.14216 -10.31813 -10.24815 -10.19883 Alpha occ. eigenvalues -- -10.19145 -10.18895 -10.18012 -1.08513 -1.01302 Alpha occ. eigenvalues -- -0.80468 -0.75424 -0.72808 -0.64592 -0.59080 Alpha occ. eigenvalues -- -0.56181 -0.49779 -0.48974 -0.47081 -0.45683 Alpha occ. eigenvalues -- -0.43267 -0.42785 -0.41647 -0.40275 -0.38356 Alpha occ. eigenvalues -- -0.37029 -0.34725 -0.34402 -0.33535 -0.33401 Alpha occ. eigenvalues -- -0.28316 -0.26617 Alpha virt. eigenvalues -- -0.00622 0.08066 0.08795 0.11820 0.12018 Alpha virt. eigenvalues -- 0.13898 0.14441 0.15161 0.15902 0.17258 Alpha virt. eigenvalues -- 0.18147 0.18771 0.19494 0.20719 0.21627 Alpha virt. eigenvalues -- 0.23973 0.25395 0.27361 0.32037 0.34965 Alpha virt. eigenvalues -- 0.48199 0.50494 0.52053 0.54265 0.54548 Alpha virt. eigenvalues -- 0.55863 0.57000 0.58162 0.60015 0.62179 Alpha virt. eigenvalues -- 0.62591 0.66741 0.68470 0.68835 0.70231 Alpha virt. eigenvalues -- 0.74355 0.79850 0.81429 0.82979 0.83886 Alpha virt. eigenvalues -- 0.85397 0.85827 0.89516 0.89849 0.90441 Alpha virt. eigenvalues -- 0.91319 0.91828 0.93439 0.94351 0.96775 Alpha virt. eigenvalues -- 0.98175 0.99242 1.03385 1.05625 1.08855 Alpha virt. eigenvalues -- 1.13035 1.17529 1.20066 1.31344 1.36824 Alpha virt. eigenvalues -- 1.38412 1.39955 1.43551 1.44585 1.51436 Alpha virt. eigenvalues -- 1.57093 1.61697 1.68733 1.75068 1.77048 Alpha virt. eigenvalues -- 1.77550 1.80219 1.82712 1.86808 1.87328 Alpha virt. eigenvalues -- 1.90847 1.91278 1.93628 1.94190 1.99495 Alpha virt. eigenvalues -- 2.00483 2.01764 2.06359 2.08126 2.13129 Alpha virt. eigenvalues -- 2.18179 2.20423 2.25586 2.26345 2.29764 Alpha virt. eigenvalues -- 2.34554 2.38970 2.39406 2.41184 2.49393 Alpha virt. eigenvalues -- 2.55557 2.62770 2.63734 2.70033 2.77448 Alpha virt. eigenvalues -- 2.89199 2.94401 2.96963 3.07779 3.92930 Alpha virt. eigenvalues -- 4.09525 4.13220 4.19359 4.25982 4.36848 Alpha virt. eigenvalues -- 4.46519 4.53050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953328 0.609695 -0.080983 -0.001402 -0.000000 0.000002 2 C 0.609695 4.333287 0.235257 -0.010775 0.000000 -0.000034 3 O -0.080983 0.235257 8.317360 0.216729 -0.000038 0.002321 4 C -0.001402 -0.010775 0.216729 4.839522 0.003304 -0.035292 5 C -0.000000 0.000000 -0.000038 0.003304 5.052226 0.375541 6 C 0.000002 -0.000034 0.002321 -0.035292 0.375541 4.972533 7 C -0.000079 0.001592 -0.040168 0.387286 -0.040051 0.359775 8 C -0.089923 0.328667 -0.105026 -0.003879 -0.000000 0.000017 9 H 0.004671 -0.020817 0.003719 0.000013 0.000000 -0.000000 10 H 0.001873 -0.019552 0.001015 0.000710 0.000000 -0.000002 11 H 0.000366 -0.021711 0.002222 -0.000002 -0.000000 -0.000000 12 H 0.003992 -0.001818 -0.041599 0.364750 -0.000082 -0.000337 13 H -0.000523 -0.004319 -0.042216 0.351467 -0.000075 -0.000233 14 H 0.000003 -0.000027 0.002823 -0.036937 -0.003231 -0.035360 15 H -0.000012 0.000089 0.002972 -0.037208 -0.003122 -0.034608 16 H -0.000000 -0.000001 -0.000011 -0.003760 -0.037324 0.377316 17 H -0.000000 0.000003 -0.000013 -0.004042 -0.037616 0.376095 18 H 0.000000 -0.000000 0.000000 -0.000126 0.373596 -0.028084 19 H 0.000000 0.000000 -0.000000 0.000039 0.379158 -0.034862 20 H -0.000000 0.000000 -0.000000 0.000036 0.378614 -0.034968 7 8 9 10 11 12 1 O -0.000079 -0.089923 0.004671 0.001873 0.000366 0.003992 2 C 0.001592 0.328667 -0.020817 -0.019552 -0.021711 -0.001818 3 O -0.040168 -0.105026 0.003719 0.001015 0.002222 -0.041599 4 C 0.387286 -0.003879 0.000013 0.000710 -0.000002 0.364750 5 C -0.040051 -0.000000 0.000000 0.000000 -0.000000 -0.000082 6 C 0.359775 0.000017 -0.000000 -0.000002 -0.000000 -0.000337 7 C 5.018354 -0.000203 0.000002 -0.000021 -0.000025 -0.039325 8 C -0.000203 5.329796 0.350330 0.350429 0.359089 0.000049 9 H 0.000002 0.350330 0.525897 -0.024257 -0.021757 0.000057 10 H -0.000021 0.350429 -0.024257 0.541631 -0.025064 -0.000173 11 H -0.000025 0.359089 -0.021757 -0.025064 0.518530 0.000011 12 H -0.039325 0.000049 0.000057 -0.000173 0.000011 0.619414 13 H -0.038480 0.004926 -0.000374 0.003639 0.000107 -0.056528 14 H 0.369801 0.000007 0.000001 0.000015 0.000004 0.006178 15 H 0.372720 0.000013 -0.000000 0.000001 0.000002 -0.007378 16 H -0.039948 -0.000000 0.000000 0.000000 -0.000000 0.004937 17 H -0.040088 -0.000002 0.000000 -0.000003 0.000000 -0.000561 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000004 19 H -0.004317 -0.000000 0.000000 -0.000000 0.000000 0.000005 20 H -0.004427 -0.000000 -0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O -0.000523 0.000003 -0.000012 -0.000000 -0.000000 0.000000 2 C -0.004319 -0.000027 0.000089 -0.000001 0.000003 -0.000000 3 O -0.042216 0.002823 0.002972 -0.000011 -0.000013 0.000000 4 C 0.351467 -0.036937 -0.037208 -0.003760 -0.004042 -0.000126 5 C -0.000075 -0.003231 -0.003122 -0.037324 -0.037616 0.373596 6 C -0.000233 -0.035360 -0.034608 0.377316 0.376095 -0.028084 7 C -0.038480 0.369801 0.372720 -0.039948 -0.040088 0.003915 8 C 0.004926 0.000007 0.000013 -0.000000 -0.000002 0.000000 9 H -0.000374 0.000001 -0.000000 0.000000 0.000000 -0.000000 10 H 0.003639 0.000015 0.000001 0.000000 -0.000003 0.000000 11 H 0.000107 0.000004 0.000002 -0.000000 0.000000 0.000000 12 H -0.056528 0.006178 -0.007378 0.004937 -0.000561 0.000004 13 H 0.652864 -0.007770 0.006392 -0.000634 0.005127 0.000005 14 H -0.007770 0.592099 -0.037805 0.005655 -0.005312 -0.000013 15 H 0.006392 -0.037805 0.578588 -0.005274 0.005562 -0.000012 16 H -0.000634 0.005655 -0.005274 0.603617 -0.040289 -0.002728 17 H 0.005127 -0.005312 0.005562 -0.040289 0.609698 -0.002755 18 H 0.000005 -0.000013 -0.000012 -0.002728 -0.002755 0.571344 19 H 0.000004 -0.000367 0.004404 -0.004470 0.005171 -0.030554 20 H 0.000005 0.004476 -0.000362 0.005145 -0.004482 -0.030761 19 20 1 O 0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000039 0.000036 5 C 0.379158 0.378614 6 C -0.034862 -0.034968 7 C -0.004317 -0.004427 8 C -0.000000 -0.000000 9 H 0.000000 -0.000000 10 H -0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000367 0.004476 15 H 0.004404 -0.000362 16 H -0.004470 0.005145 17 H 0.005171 -0.004482 18 H -0.030554 -0.030761 19 H 0.570335 -0.032160 20 H -0.032160 0.573593 Mulliken charges: 1 1 O -0.401007 2 C 0.570464 3 O -0.474363 4 C -0.030434 5 C -0.440901 6 C -0.259821 7 C -0.266313 8 C -0.524291 9 H 0.182517 10 H 0.169758 11 H 0.188227 12 H 0.148399 13 H 0.126616 14 H 0.145762 15 H 0.155038 16 H 0.137771 17 H 0.133506 18 H 0.146169 19 H 0.147613 20 H 0.145289 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401007 2 C 0.570464 3 O -0.474363 4 C 0.244582 5 C -0.001831 6 C 0.011456 7 C 0.034487 8 C 0.016213 Electronic spatial extent (au): = 1729.6387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8307 Y= 2.6953 Z= 0.5759 Tot= 3.3088 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1757 YY= -51.1510 ZZ= -49.4921 XY= -7.6616 XZ= 1.0431 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2361 YY= -0.2114 ZZ= 1.4475 XY= -7.6616 XZ= 1.0431 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9867 YYY= -0.7099 ZZZ= -1.5924 XYY= 1.5769 XXY= 19.7025 XXZ= -4.3464 XZZ= -6.2982 YZZ= -0.9644 YYZ= -1.2305 XYZ= -1.0696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.8888 YYYY= -206.4192 ZZZZ= -123.9341 XXXY= -51.8269 XXXZ= 21.7228 YYYX= -0.1819 YYYZ= 0.8362 ZZZX= 2.0028 ZZZY= -3.6968 XXYY= -373.6543 XXZZ= -339.0148 YYZZ= -51.6452 XXYZ= 3.9725 YYXZ= 1.3087 ZZXY= 2.6294 N-N= 3.742989734105D+02 E-N=-1.648261378296D+03 KE= 3.827078358587D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000009807 0.000120150 -0.000004105 2 6 -0.000037078 -0.000157832 0.000034683 3 8 0.000063830 0.000034492 -0.000117936 4 6 -0.000037281 0.000006254 0.000084571 5 6 0.000008172 0.000001138 0.000004362 6 6 -0.000006010 0.000004772 0.000002251 7 6 -0.000002926 -0.000008658 -0.000008126 8 6 -0.000005726 0.000000176 -0.000001168 9 1 0.000001242 -0.000005255 0.000000715 10 1 0.000006307 0.000003970 -0.000000447 11 1 0.000003215 -0.000000399 0.000003412 12 1 -0.000000135 -0.000004738 0.000004023 13 1 -0.000003284 0.000003329 -0.000000743 14 1 0.000000139 0.000005955 0.000000002 15 1 0.000002159 -0.000001795 0.000001817 16 1 0.000000370 -0.000003943 0.000000734 17 1 -0.000000241 0.000002277 -0.000002162 18 1 -0.000000053 -0.000000013 -0.000001967 19 1 -0.000001053 -0.000000436 0.000001332 20 1 -0.000001453 0.000000557 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157832 RMS 0.000034249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149296 RMS 0.000020277 Search for a saddle point. Step number 1 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00341 0.00480 0.00602 0.00940 Eigenvalues --- 0.01199 0.01953 0.03477 0.03566 0.04793 Eigenvalues --- 0.04848 0.05309 0.05461 0.05482 0.05833 Eigenvalues --- 0.07159 0.07468 0.08345 0.08346 0.11181 Eigenvalues --- 0.12201 0.12217 0.13632 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21892 Eigenvalues --- 0.21910 0.21971 0.24956 0.25000 0.25000 Eigenvalues --- 0.29033 0.29226 0.30210 0.31111 0.33578 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34102 0.34172 0.34200 Eigenvalues --- 0.34703 0.39960 0.49051 1.03031 Eigenvectors required to have negative eigenvalues: D31 D30 D32 D34 D33 1 0.33333 0.33333 0.33333 0.33333 0.33333 D35 D37 D36 D38 D21 1 0.33333 0.33333 0.33333 0.33333 -0.00000 RFO step: Lambda0=3.126163873D-03 Lambda=-2.17583451D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00409560 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 0.00000 0.00000 0.00000 0.00000 2.27449 R2 2.60835 0.00000 0.00000 0.00000 0.00000 2.60835 R3 2.85801 -0.00000 0.00000 -0.00001 -0.00001 2.85800 R4 2.71608 0.00002 0.00000 0.00004 0.00004 2.71612 R5 2.87547 -0.00000 0.00000 -0.00001 -0.00001 2.87546 R6 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 R7 2.08048 0.00000 0.00000 0.00000 0.00000 2.08048 R8 2.89534 0.00001 0.00000 0.00002 0.00002 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R11 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07244 R12 2.89935 -0.00000 0.00000 -0.00001 -0.00001 2.89934 R13 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R14 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07739 R15 2.07470 0.00000 0.00000 0.00001 0.00001 2.07471 R16 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 R17 2.06159 -0.00000 0.00000 -0.00000 -0.00000 2.06159 R18 2.06994 -0.00000 0.00000 -0.00001 -0.00001 2.06993 R19 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A1 2.11736 -0.00000 0.00000 -0.00014 -0.00015 2.11721 A2 2.17745 0.00001 0.00000 -0.00008 -0.00008 2.17737 A3 1.98561 -0.00001 0.00000 -0.00017 -0.00017 1.98544 A4 2.04095 0.00001 0.00000 0.00002 0.00002 2.04098 A5 1.88732 -0.00000 0.00000 -0.00001 -0.00001 1.88732 A6 1.90515 0.00001 0.00000 0.00009 0.00009 1.90524 A7 1.92376 -0.00001 0.00000 -0.00008 -0.00008 1.92368 A8 1.93414 -0.00000 0.00000 0.00000 0.00000 1.93414 A9 1.92895 0.00000 0.00000 0.00001 0.00001 1.92896 A10 1.88464 -0.00000 0.00000 -0.00001 -0.00001 1.88463 A11 1.94190 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94036 -0.00000 0.00000 -0.00001 -0.00001 1.94035 A14 1.88068 -0.00000 0.00000 -0.00000 -0.00000 1.88068 A15 1.88061 0.00000 0.00000 0.00002 0.00002 1.88063 A16 1.87769 0.00000 0.00000 0.00000 0.00000 1.87770 A17 1.96743 0.00000 0.00000 0.00001 0.00001 1.96743 A18 1.90938 -0.00000 0.00000 -0.00001 -0.00001 1.90937 A19 1.90916 0.00000 0.00000 0.00001 0.00001 1.90917 A20 1.91001 0.00000 0.00000 0.00001 0.00001 1.91003 A21 1.91150 -0.00000 0.00000 -0.00001 -0.00001 1.91149 A22 1.85283 -0.00000 0.00000 -0.00001 -0.00001 1.85282 A23 1.96503 0.00000 0.00000 0.00002 0.00002 1.96505 A24 1.89653 -0.00000 0.00000 -0.00002 -0.00002 1.89651 A25 1.89268 0.00000 0.00000 0.00003 0.00003 1.89271 A26 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92173 A27 1.92252 -0.00000 0.00000 -0.00001 -0.00001 1.92251 A28 1.86216 -0.00000 0.00000 -0.00002 -0.00002 1.86214 A29 1.92411 0.00000 0.00000 0.00003 0.00003 1.92414 A30 1.94076 -0.00001 0.00000 -0.00007 -0.00007 1.94069 A31 1.90065 0.00000 0.00000 0.00001 0.00001 1.90066 A32 1.91764 0.00000 0.00000 0.00001 0.00001 1.91765 A33 1.91280 0.00000 0.00000 0.00006 0.00006 1.91286 A34 1.86683 -0.00000 0.00000 -0.00003 -0.00003 1.86679 D1 -1.75929 -0.00015 0.00000 -0.00905 -0.00905 -1.76834 D2 1.45854 -0.00010 0.00000 -0.00368 -0.00368 1.45486 D3 0.14971 0.00003 0.00000 0.00311 0.00311 0.15282 D4 2.28103 0.00003 0.00000 0.00309 0.00309 2.28412 D5 -1.94941 0.00002 0.00000 0.00301 0.00301 -1.94640 D6 -3.07116 -0.00002 0.00000 -0.00249 -0.00249 -3.07365 D7 -0.93984 -0.00002 0.00000 -0.00250 -0.00250 -0.94235 D8 1.11290 -0.00003 0.00000 -0.00258 -0.00258 1.11032 D9 3.13681 -0.00000 0.00000 -0.00018 -0.00018 3.13663 D10 1.03119 -0.00000 0.00000 -0.00023 -0.00023 1.03096 D11 -1.03601 -0.00000 0.00000 -0.00022 -0.00022 -1.03623 D12 -3.13078 -0.00001 0.00000 -0.00037 -0.00037 -3.13115 D13 1.01885 -0.00001 0.00000 -0.00037 -0.00037 1.01848 D14 -0.99894 -0.00001 0.00000 -0.00035 -0.00035 -0.99929 D15 -1.04333 0.00000 0.00000 -0.00027 -0.00027 -1.04360 D16 3.10630 0.00000 0.00000 -0.00026 -0.00026 3.10603 D17 1.08851 0.00000 0.00000 -0.00025 -0.00025 1.08826 D18 1.04528 0.00000 0.00000 -0.00028 -0.00028 1.04500 D19 -1.08828 0.00000 0.00000 -0.00027 -0.00027 -1.08855 D20 -3.10607 0.00000 0.00000 -0.00025 -0.00025 -3.10632 D21 -3.14117 0.00000 0.00000 0.00016 0.00016 -3.14101 D22 -1.01182 0.00000 0.00000 0.00018 0.00018 -1.01164 D23 1.01092 0.00000 0.00000 0.00017 0.00017 1.01109 D24 -1.04528 -0.00000 0.00000 0.00015 0.00015 -1.04512 D25 1.08407 0.00000 0.00000 0.00017 0.00017 1.08424 D26 3.10681 0.00000 0.00000 0.00016 0.00016 3.10697 D27 1.04580 -0.00000 0.00000 0.00015 0.00015 1.04595 D28 -3.10804 0.00000 0.00000 0.00017 0.00017 -3.10787 D29 -1.08530 0.00000 0.00000 0.00016 0.00016 -1.08514 D30 3.13935 0.00000 0.00000 -0.00398 -0.00398 3.13537 D31 -1.02456 0.00000 0.00000 -0.00400 -0.00400 -1.02856 D32 1.02445 -0.00000 0.00000 -0.00403 -0.00403 1.02043 D33 1.01036 0.00000 0.00000 -0.00399 -0.00399 1.00637 D34 3.12963 0.00000 0.00000 -0.00400 -0.00400 3.12563 D35 -1.10454 -0.00000 0.00000 -0.00403 -0.00403 -1.10857 D36 -1.01406 0.00000 0.00000 -0.00397 -0.00397 -1.01804 D37 1.10521 0.00000 0.00000 -0.00399 -0.00399 1.10122 D38 -3.12896 -0.00000 0.00000 -0.00402 -0.00402 -3.13298 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.017660 0.001800 NO RMS Displacement 0.004095 0.001200 NO Predicted change in Energy=-8.531749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001705 0.009345 -0.000926 2 6 0 0.000907 0.000801 1.202654 3 8 0 1.179721 0.000649 1.920687 4 6 0 1.610294 -1.257872 2.465282 5 6 0 4.807344 -2.096250 4.554603 6 6 0 3.483010 -2.319878 3.817284 7 6 0 2.920986 -1.030661 3.204077 8 6 0 -1.237584 0.102338 2.064715 9 1 0 -2.134178 0.028324 1.447623 10 1 0 -1.249614 -0.677334 2.833987 11 1 0 -1.228919 1.066351 2.586584 12 1 0 1.743339 -1.978528 1.646585 13 1 0 0.846008 -1.657888 3.149334 14 1 0 2.756676 -0.280103 3.988312 15 1 0 3.645181 -0.599189 2.501616 16 1 0 3.627772 -3.068472 3.025773 17 1 0 2.746285 -2.747750 4.512011 18 1 0 5.186927 -3.030958 4.981928 19 1 0 5.574935 -1.701878 3.878051 20 1 0 4.687778 -1.377956 5.374650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203610 0.000000 3 O 2.253972 1.380280 0.000000 4 C 3.205555 2.401794 1.437308 0.000000 5 C 6.948420 6.223747 4.949157 3.910149 0.000000 6 C 5.667759 4.934256 3.779824 2.542210 1.532158 7 C 4.458234 3.687339 2.396392 1.521630 2.552988 8 C 2.410676 1.512389 2.423726 3.181357 6.897426 9 H 2.580823 2.149269 3.347608 4.087909 7.896320 10 H 3.173966 2.164468 2.682433 2.941435 6.454501 11 H 3.053998 2.136149 2.716742 3.671220 7.093068 12 H 3.114357 2.674114 2.076039 1.098777 4.225938 13 H 3.662874 2.693512 2.090857 1.100941 4.226006 14 H 4.856713 3.928494 2.615470 2.142393 2.797198 15 H 4.461832 3.915102 2.603033 2.139148 2.794024 16 H 5.637572 5.089042 4.078440 2.768147 2.161926 17 H 5.958262 5.103281 4.089350 2.774763 2.161997 18 H 7.807612 7.097132 5.883838 4.719072 1.095613 19 H 7.002544 6.413006 5.103702 4.232190 1.096562 20 H 7.265032 6.424428 5.112424 4.236714 1.096686 6 7 8 9 10 6 C 0.000000 7 C 1.534267 0.000000 8 C 5.587722 4.458199 0.000000 9 H 6.533158 5.455388 1.090945 0.000000 10 H 5.105150 4.201870 1.095360 1.789529 0.000000 11 H 5.931564 4.690466 1.096240 1.787240 1.761271 12 H 2.802661 2.170503 3.659336 4.370604 3.472866 13 H 2.799673 2.168397 2.935327 3.823694 2.335072 14 H 2.171980 1.097889 4.449787 5.520026 4.188152 15 H 2.172108 1.097305 4.952213 5.908102 4.906689 16 H 1.099017 2.164257 5.886370 6.729098 5.435367 17 H 1.099310 2.165550 5.475716 6.396560 4.803082 18 H 2.182971 3.506627 7.720234 8.686144 7.182079 19 H 2.182147 2.819258 7.276936 8.266256 6.979557 20 H 2.182675 2.820205 6.946715 7.996139 6.496034 11 12 13 14 15 11 H 0.000000 12 H 4.357660 0.000000 13 H 3.470372 1.779400 0.000000 14 H 4.434270 3.065156 2.500566 0.000000 15 H 5.151514 2.500131 3.061985 1.761114 0.000000 16 H 6.393519 2.577057 3.121414 3.075759 2.524362 17 H 5.835827 3.131815 2.579873 2.522628 3.076689 18 H 7.980520 4.908199 4.907882 3.802709 3.800320 19 H 7.458110 4.442645 4.784947 3.158510 2.614277 20 H 6.982496 4.788410 4.448549 2.618467 3.154015 16 17 18 19 20 16 H 0.000000 17 H 1.757494 0.000000 18 H 2.501783 2.501552 0.000000 19 H 2.526935 3.081722 1.770748 0.000000 20 H 3.081993 2.527820 1.770817 1.769684 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.862070 -1.188047 0.220542 2 6 0 -2.249590 -0.190147 -0.058278 3 8 0 -0.961138 -0.253068 -0.549302 4 6 0 0.102972 0.020041 0.377487 5 6 0 3.969218 0.008408 -0.206699 6 6 0 2.636958 0.147612 0.537085 7 6 0 1.423999 -0.110506 -0.366288 8 6 0 -2.820238 1.209993 -0.022381 9 1 0 -3.809660 1.202730 0.437132 10 1 0 -2.160723 1.892506 0.524454 11 1 0 -2.893935 1.589812 -1.048076 12 1 0 0.050256 -0.696768 1.208581 13 1 0 -0.006520 1.032923 0.794802 14 1 0 1.424027 0.593721 -1.208562 15 1 0 1.481462 -1.117825 -0.797664 16 1 0 2.617209 -0.551832 1.384567 17 1 0 2.564460 1.155336 0.970349 18 1 0 4.818011 0.196814 0.459951 19 1 0 4.087122 -0.999827 -0.621438 20 1 0 4.034033 0.718931 -1.039571 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4059429 0.6986192 0.6687678 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2939202099 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003119 0.000018 0.000116 Ang= 0.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313956965 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000022801 -0.000093157 0.000027924 2 6 -0.000043014 0.000612340 0.000058940 3 8 0.000133749 -0.000243416 -0.000280456 4 6 -0.000085717 0.000036944 0.000200253 5 6 -0.000002871 0.000002387 0.000011537 6 6 -0.000002176 0.000003950 0.000005644 7 6 0.000001142 -0.000009802 -0.000001493 8 6 -0.000055038 -0.000281845 0.000019921 9 1 -0.000003608 -0.000020857 0.000009764 10 1 -0.000058419 0.000012827 0.000019127 11 1 0.000044109 0.000001463 -0.000040865 12 1 0.000013248 0.000003361 0.000003169 13 1 0.000020329 -0.000018528 -0.000000820 14 1 0.000010849 0.000006559 -0.000006530 15 1 -0.000002535 -0.000008072 -0.000010659 16 1 0.000015232 -0.000002006 -0.000004005 17 1 -0.000003582 -0.000003024 -0.000013160 18 1 -0.000002476 0.000001053 0.000002984 19 1 -0.000002836 -0.000001420 -0.000001012 20 1 0.000000813 0.000001242 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612340 RMS 0.000107079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291848 RMS 0.000050346 Search for a saddle point. Step number 2 out of a maximum of 101 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 --- -0.01212 0.00341 0.00479 0.00600 0.01103 Eigenvalues --- 0.01199 0.02903 0.03478 0.03567 0.04793 Eigenvalues --- 0.04848 0.05316 0.05461 0.05482 0.05834 Eigenvalues --- 0.07163 0.07473 0.08345 0.08346 0.11183 Eigenvalues --- 0.12200 0.12217 0.13633 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.21892 Eigenvalues --- 0.21910 0.21971 0.24956 0.25000 0.25034 Eigenvalues --- 0.29033 0.29226 0.30210 0.31112 0.33578 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34102 0.34172 0.34200 Eigenvalues --- 0.34703 0.39959 0.49051 1.03031 Eigenvectors required to have negative eigenvalues: D2 D1 D38 D35 D37 1 0.54189 0.36636 0.24019 0.24011 0.23942 D34 D32 D31 D36 D33 1 0.23933 0.23776 0.23699 0.23609 0.23601 RFO step: Lambda0=4.939774314D-06 Lambda=-4.45679114D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525794 RMS(Int)= 0.00001138 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 -0.00003 0.00000 0.00000 0.00000 2.27450 R2 2.60835 0.00003 0.00000 -0.00001 -0.00001 2.60834 R3 2.85800 0.00005 0.00000 -0.00002 -0.00002 2.85798 R4 2.71612 0.00005 0.00000 -0.00001 -0.00001 2.71610 R5 2.87546 -0.00000 0.00000 0.00000 0.00000 2.87546 R6 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 R7 2.08048 -0.00001 0.00000 0.00000 0.00000 2.08048 R8 2.89536 0.00000 0.00000 -0.00000 -0.00000 2.89536 R9 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.07244 0.00000 0.00000 -0.00000 -0.00000 2.07244 R12 2.89934 0.00000 0.00000 -0.00000 -0.00000 2.89934 R13 2.07684 0.00001 0.00000 -0.00000 -0.00000 2.07684 R14 2.07739 -0.00001 0.00000 0.00000 0.00000 2.07740 R15 2.07471 -0.00000 0.00000 0.00000 0.00000 2.07471 R16 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 R17 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R18 2.06993 0.00001 0.00000 -0.00000 -0.00000 2.06993 R19 2.07159 -0.00002 0.00000 0.00001 0.00001 2.07160 A1 2.11721 -0.00009 0.00000 0.00003 0.00003 2.11724 A2 2.17737 -0.00001 0.00000 -0.00001 -0.00001 2.17736 A3 1.98544 0.00011 0.00000 -0.00007 -0.00007 1.98536 A4 2.04098 0.00015 0.00000 -0.00007 -0.00007 2.04090 A5 1.88732 -0.00001 0.00000 0.00000 0.00000 1.88732 A6 1.90524 0.00000 0.00000 -0.00000 -0.00000 1.90524 A7 1.92368 0.00002 0.00000 -0.00003 -0.00003 1.92365 A8 1.93414 -0.00001 0.00000 0.00002 0.00002 1.93416 A9 1.92896 -0.00001 0.00000 0.00001 0.00001 1.92897 A10 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A11 1.94189 -0.00000 0.00000 0.00000 0.00000 1.94189 A12 1.93974 -0.00000 0.00000 0.00000 0.00000 1.93975 A13 1.94035 0.00000 0.00000 -0.00000 -0.00000 1.94035 A14 1.88068 0.00000 0.00000 -0.00000 -0.00000 1.88068 A15 1.88063 -0.00000 0.00000 0.00000 0.00000 1.88063 A16 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96743 0.00000 0.00000 -0.00000 -0.00000 1.96743 A18 1.90937 -0.00000 0.00000 -0.00000 -0.00000 1.90937 A19 1.90917 0.00000 0.00000 0.00000 0.00000 1.90918 A20 1.91003 0.00000 0.00000 -0.00001 -0.00001 1.91002 A21 1.91149 -0.00000 0.00000 0.00001 0.00001 1.91150 A22 1.85282 0.00000 0.00000 0.00000 0.00000 1.85282 A23 1.96505 0.00001 0.00000 -0.00000 -0.00000 1.96504 A24 1.89651 -0.00001 0.00000 0.00001 0.00001 1.89652 A25 1.89271 0.00000 0.00000 -0.00001 -0.00001 1.89270 A26 1.92173 -0.00000 0.00000 0.00000 0.00000 1.92174 A27 1.92251 -0.00000 0.00000 -0.00000 -0.00000 1.92251 A28 1.86214 0.00000 0.00000 0.00000 0.00000 1.86214 A29 1.92414 0.00001 0.00000 -0.00000 -0.00000 1.92414 A30 1.94069 0.00011 0.00000 -0.00009 -0.00009 1.94060 A31 1.90066 -0.00010 0.00000 0.00008 0.00008 1.90074 A32 1.91765 -0.00005 0.00000 0.00002 0.00002 1.91767 A33 1.91286 0.00003 0.00000 -0.00001 -0.00001 1.91286 A34 1.86679 0.00000 0.00000 -0.00001 -0.00001 1.86679 D1 -1.76834 -0.00010 0.00000 0.00196 0.00196 -1.76638 D2 1.45486 -0.00029 0.00000 0.00260 0.00260 1.45746 D3 0.15282 -0.00010 0.00000 0.00006 0.00006 0.15288 D4 2.28412 -0.00009 0.00000 0.00003 0.00003 2.28415 D5 -1.94640 -0.00008 0.00000 0.00002 0.00002 -1.94638 D6 -3.07365 0.00009 0.00000 -0.00060 -0.00060 -3.07425 D7 -0.94235 0.00011 0.00000 -0.00063 -0.00063 -0.94298 D8 1.11032 0.00012 0.00000 -0.00064 -0.00064 1.10968 D9 3.13663 -0.00000 0.00000 0.00005 0.00005 3.13668 D10 1.03096 0.00001 0.00000 0.00003 0.00003 1.03098 D11 -1.03623 -0.00001 0.00000 0.00004 0.00004 -1.03619 D12 -3.13115 0.00000 0.00000 0.00025 0.00025 -3.13090 D13 1.01848 0.00001 0.00000 0.00024 0.00024 1.01872 D14 -0.99929 0.00001 0.00000 0.00023 0.00023 -0.99905 D15 -1.04360 -0.00000 0.00000 0.00026 0.00026 -1.04334 D16 3.10603 -0.00000 0.00000 0.00025 0.00025 3.10628 D17 1.08826 0.00000 0.00000 0.00024 0.00024 1.08851 D18 1.04500 -0.00001 0.00000 0.00028 0.00028 1.04528 D19 -1.08855 -0.00001 0.00000 0.00027 0.00027 -1.08828 D20 -3.10632 -0.00001 0.00000 0.00026 0.00026 -3.10606 D21 -3.14101 -0.00000 0.00000 -0.00011 -0.00011 -3.14112 D22 -1.01164 0.00000 0.00000 -0.00012 -0.00012 -1.01177 D23 1.01109 -0.00000 0.00000 -0.00012 -0.00012 1.01097 D24 -1.04512 -0.00000 0.00000 -0.00011 -0.00011 -1.04523 D25 1.08424 0.00000 0.00000 -0.00012 -0.00012 1.08412 D26 3.10697 0.00000 0.00000 -0.00012 -0.00012 3.10685 D27 1.04595 -0.00000 0.00000 -0.00011 -0.00011 1.04584 D28 -3.10787 0.00000 0.00000 -0.00012 -0.00012 -3.10799 D29 -1.08514 0.00000 0.00000 -0.00012 -0.00012 -1.08526 D30 3.13537 0.00001 0.00000 0.00828 0.00828 -3.13954 D31 -1.02856 0.00001 0.00000 0.00829 0.00829 -1.02027 D32 1.02043 0.00001 0.00000 0.00830 0.00830 1.02872 D33 1.00637 0.00001 0.00000 0.00829 0.00829 1.01466 D34 3.12563 0.00001 0.00000 0.00830 0.00830 3.13393 D35 -1.10857 0.00001 0.00000 0.00831 0.00831 -1.10026 D36 -1.01804 0.00001 0.00000 0.00829 0.00829 -1.00975 D37 1.10122 0.00001 0.00000 0.00830 0.00830 1.10952 D38 -3.13298 0.00001 0.00000 0.00831 0.00831 -3.12467 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016775 0.001800 NO RMS Displacement 0.005257 0.001200 NO Predicted change in Energy= 2.424976D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001890 0.004281 -0.000434 2 6 0 -0.000623 -0.001247 1.203165 3 8 0 1.179401 -0.001068 1.919198 4 6 0 1.610527 -1.259275 2.464064 5 6 0 4.805044 -2.094843 4.558391 6 6 0 3.485337 -2.320807 3.813527 7 6 0 2.922488 -1.031847 3.200537 8 6 0 -1.237421 0.104874 2.067087 9 1 0 -2.135216 0.031007 1.451725 10 1 0 -1.249552 -0.672857 2.838318 11 1 0 -1.226063 1.070165 2.586543 12 1 0 1.742016 -1.980607 1.645711 13 1 0 0.847239 -1.658525 3.149676 14 1 0 2.759615 -0.280817 3.984622 15 1 0 3.645570 -0.600892 2.496615 16 1 0 3.636649 -3.066962 3.020941 17 1 0 2.746309 -2.752732 4.503284 18 1 0 5.185261 -3.029389 4.985506 19 1 0 5.574982 -1.696482 3.886860 20 1 0 4.678902 -1.378883 5.379493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203612 0.000000 3 O 2.253989 1.380276 0.000000 4 C 3.204717 2.401729 1.437300 0.000000 5 C 6.949519 6.223754 4.949193 3.910156 0.000000 6 C 5.666841 4.934193 3.779816 2.542206 1.532158 7 C 4.457776 3.687303 2.396390 1.521630 2.552987 8 C 2.410662 1.512379 2.423659 3.182656 6.896138 9 H 2.580805 2.149258 3.347573 4.089040 7.895430 10 H 3.173907 2.164396 2.682517 2.943468 6.452815 11 H 3.054039 2.136203 2.716459 3.672538 7.090819 12 H 3.113002 2.674042 2.076031 1.098777 4.228344 13 H 3.661849 2.693389 2.090830 1.100942 4.223633 14 H 4.856733 3.928559 2.615590 2.142400 2.793507 15 H 4.461553 3.915011 2.602919 2.139142 2.797712 16 H 5.639168 5.092413 4.080639 2.771826 2.161924 17 H 5.952914 5.099714 4.087096 2.771071 2.162000 18 H 7.808283 7.097122 5.883866 4.719078 1.095613 19 H 7.007507 6.415872 5.105610 4.234667 1.096562 20 H 7.264060 6.421647 5.110628 4.234260 1.096686 6 7 8 9 10 6 C 0.000000 7 C 1.534267 0.000000 8 C 5.589134 4.458888 0.000000 9 H 6.534504 5.456039 1.090946 0.000000 10 H 5.107440 4.203093 1.095359 1.789543 0.000000 11 H 5.933083 4.691046 1.096244 1.787238 1.761269 12 H 2.802558 2.170517 3.661124 4.372316 3.475917 13 H 2.799800 2.168403 2.937240 3.825257 2.337737 14 H 2.171982 1.097890 4.449943 5.520160 4.188213 15 H 2.172105 1.097305 4.952393 5.908348 4.907562 16 H 1.099016 2.164250 5.892956 6.736043 5.444268 17 H 1.099311 2.165556 5.474584 6.394568 4.802593 18 H 2.182972 3.506627 7.719560 8.685793 7.181259 19 H 2.182149 2.819309 7.277725 8.268086 6.980080 20 H 2.182675 2.820155 6.940925 7.990453 6.488652 11 12 13 14 15 11 H 0.000000 12 H 4.359113 0.000000 13 H 3.472959 1.779403 0.000000 14 H 4.434569 3.065175 2.500479 0.000000 15 H 5.151051 2.500234 3.061982 1.761116 0.000000 16 H 6.399257 2.580903 3.127472 3.075789 2.521211 17 H 5.836795 3.125781 2.576046 2.525778 3.076655 18 H 7.979125 4.910205 4.905912 3.800023 3.803002 19 H 7.456499 4.449169 4.785022 3.152769 2.618345 20 H 6.976175 4.788371 4.442063 2.614398 3.159752 16 17 18 19 20 16 H 0.000000 17 H 1.757494 0.000000 18 H 2.501825 2.501512 0.000000 19 H 2.526889 3.081725 1.770747 0.000000 20 H 3.081991 2.527868 1.770818 1.769684 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.862500 -1.187412 0.217133 2 6 0 -2.249613 -0.188955 -0.058791 3 8 0 -0.961202 -0.250935 -0.550033 4 6 0 0.103067 0.016620 0.378179 5 6 0 3.969010 0.014842 -0.208158 6 6 0 2.637170 0.140464 0.538788 7 6 0 1.424055 -0.111722 -0.366048 8 6 0 -2.819942 1.211218 -0.019636 9 1 0 -3.809599 1.203023 0.439356 10 1 0 -2.160497 1.892106 0.529303 11 1 0 -2.893025 1.593744 -1.044372 12 1 0 0.049488 -0.704099 1.205829 13 1 0 -0.005453 1.027609 0.800314 14 1 0 1.425030 0.596709 -1.204790 15 1 0 1.480419 -1.116937 -0.802447 16 1 0 2.621076 -0.568806 1.378140 17 1 0 2.561467 1.142832 0.983774 18 1 0 4.817924 0.198807 0.459578 19 1 0 4.090200 -0.988119 -0.634575 20 1 0 4.030098 0.735105 -1.032907 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4054891 0.6985807 0.6687852 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2913689040 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002427 -0.000009 0.000001 Ang= -0.28 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313955613 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000015385 -0.000148640 0.000020131 2 6 -0.000037748 0.000729675 0.000028697 3 8 0.000119909 -0.000262197 -0.000235834 4 6 -0.000055584 0.000023853 0.000153571 5 6 0.000007205 -0.000002845 -0.000007660 6 6 0.000003142 0.000003638 -0.000000367 7 6 0.000004666 -0.000015128 -0.000010135 8 6 -0.000052623 -0.000305881 0.000023692 9 1 -0.000005221 -0.000023422 0.000010430 10 1 -0.000056843 0.000008405 0.000026956 11 1 0.000053990 -0.000002070 -0.000045655 12 1 0.000007279 -0.000002736 0.000003086 13 1 0.000017444 -0.000011560 0.000003025 14 1 -0.000015471 -0.000001826 0.000002164 15 1 0.000004912 0.000007405 0.000012189 16 1 -0.000014849 -0.000002878 0.000005145 17 1 0.000003509 0.000005955 0.000014780 18 1 0.000001749 -0.000000230 -0.000003582 19 1 0.000001469 0.000001651 0.000000594 20 1 -0.000002320 -0.000001170 -0.000001227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729675 RMS 0.000117760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296703 RMS 0.000051572 Search for a saddle point. Step number 3 out of a maximum of 101 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 --- -0.00831 0.00217 0.00354 0.00487 0.00611 Eigenvalues --- 0.01199 0.03478 0.03567 0.04387 0.04793 Eigenvalues --- 0.04848 0.05333 0.05461 0.05482 0.05836 Eigenvalues --- 0.07176 0.07482 0.08345 0.08346 0.11187 Eigenvalues --- 0.12200 0.12217 0.13634 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16203 0.21892 Eigenvalues --- 0.21910 0.21971 0.24958 0.25000 0.25155 Eigenvalues --- 0.29033 0.29226 0.30210 0.31119 0.33579 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34104 0.34172 0.34201 Eigenvalues --- 0.34703 0.39968 0.49057 1.03032 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 0.71797 0.67479 -0.07012 -0.06896 -0.05736 D18 D19 D20 A30 A31 1 0.03619 0.03469 0.03289 -0.03230 0.03217 RFO step: Lambda0=7.274618451D-06 Lambda=-3.12596819D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00952678 RMS(Int)= 0.00004285 Iteration 2 RMS(Cart)= 0.00005545 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27450 -0.00002 0.00000 0.00002 0.00002 2.27452 R2 2.60834 0.00004 0.00000 -0.00006 -0.00006 2.60829 R3 2.85798 0.00004 0.00000 -0.00013 -0.00013 2.85785 R4 2.71610 0.00005 0.00000 -0.00011 -0.00011 2.71599 R5 2.87546 -0.00000 0.00000 0.00000 0.00000 2.87547 R6 2.07639 0.00000 0.00000 0.00001 0.00001 2.07639 R7 2.08048 -0.00001 0.00000 0.00002 0.00002 2.08050 R8 2.89536 0.00000 0.00000 -0.00000 -0.00000 2.89536 R9 2.07041 -0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07220 0.00000 0.00000 0.00000 0.00000 2.07221 R11 2.07244 -0.00000 0.00000 0.00000 0.00000 2.07244 R12 2.89934 0.00000 0.00000 0.00000 0.00000 2.89934 R13 2.07684 -0.00000 0.00000 -0.00001 -0.00001 2.07682 R14 2.07740 0.00000 0.00000 0.00001 0.00001 2.07741 R15 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R16 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07360 R17 2.06159 -0.00000 0.00000 0.00000 0.00000 2.06159 R18 2.06993 0.00001 0.00000 -0.00002 -0.00002 2.06991 R19 2.07160 -0.00002 0.00000 0.00005 0.00005 2.07165 A1 2.11724 -0.00007 0.00000 0.00050 0.00050 2.11774 A2 2.17736 0.00001 0.00000 0.00019 0.00019 2.17754 A3 1.98536 0.00008 0.00000 -0.00020 -0.00021 1.98516 A4 2.04090 0.00012 0.00000 -0.00053 -0.00053 2.04037 A5 1.88732 -0.00000 0.00000 0.00003 0.00003 1.88735 A6 1.90524 0.00000 0.00000 -0.00004 -0.00004 1.90519 A7 1.92365 0.00002 0.00000 -0.00018 -0.00018 1.92347 A8 1.93416 -0.00001 0.00000 0.00012 0.00012 1.93428 A9 1.92897 -0.00001 0.00000 0.00006 0.00006 1.92903 A10 1.88463 0.00000 0.00000 0.00001 0.00001 1.88465 A11 1.94189 -0.00000 0.00000 0.00000 0.00000 1.94190 A12 1.93975 0.00000 0.00000 0.00001 0.00001 1.93976 A13 1.94035 -0.00000 0.00000 0.00000 0.00000 1.94035 A14 1.88068 -0.00000 0.00000 -0.00001 -0.00001 1.88067 A15 1.88063 0.00000 0.00000 -0.00001 -0.00001 1.88063 A16 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87769 A17 1.96743 0.00000 0.00000 -0.00000 -0.00000 1.96743 A18 1.90937 -0.00000 0.00000 -0.00001 -0.00001 1.90936 A19 1.90918 -0.00000 0.00000 0.00001 0.00001 1.90919 A20 1.91002 -0.00000 0.00000 -0.00005 -0.00005 1.90997 A21 1.91150 0.00000 0.00000 0.00004 0.00004 1.91154 A22 1.85282 0.00000 0.00000 0.00001 0.00001 1.85283 A23 1.96504 0.00001 0.00000 -0.00003 -0.00003 1.96501 A24 1.89652 -0.00000 0.00000 0.00007 0.00007 1.89659 A25 1.89270 -0.00000 0.00000 -0.00005 -0.00005 1.89265 A26 1.92174 0.00000 0.00000 0.00002 0.00002 1.92176 A27 1.92251 -0.00000 0.00000 -0.00002 -0.00002 1.92249 A28 1.86214 0.00000 0.00000 0.00003 0.00003 1.86217 A29 1.92414 0.00001 0.00000 -0.00004 -0.00004 1.92409 A30 1.94060 0.00011 0.00000 -0.00062 -0.00062 1.93998 A31 1.90074 -0.00012 0.00000 0.00061 0.00061 1.90135 A32 1.91767 -0.00005 0.00000 0.00018 0.00018 1.91785 A33 1.91286 0.00003 0.00000 -0.00009 -0.00009 1.91277 A34 1.86679 0.00001 0.00000 -0.00003 -0.00003 1.86676 D1 -1.76638 -0.00006 0.00000 0.02313 0.02313 -1.74325 D2 1.45746 -0.00030 0.00000 0.01685 0.01685 1.47431 D3 0.15288 -0.00013 0.00000 -0.00505 -0.00505 0.14784 D4 2.28415 -0.00011 0.00000 -0.00527 -0.00527 2.27888 D5 -1.94638 -0.00010 0.00000 -0.00530 -0.00530 -1.95167 D6 -3.07425 0.00011 0.00000 0.00150 0.00150 -3.07274 D7 -0.94298 0.00014 0.00000 0.00128 0.00128 -0.94170 D8 1.10968 0.00014 0.00000 0.00125 0.00125 1.11093 D9 3.13668 0.00000 0.00000 0.00059 0.00059 3.13727 D10 1.03098 0.00001 0.00000 0.00046 0.00046 1.03144 D11 -1.03619 -0.00001 0.00000 0.00057 0.00057 -1.03562 D12 -3.13090 0.00001 0.00000 0.00172 0.00172 -3.12919 D13 1.01872 0.00000 0.00000 0.00167 0.00167 1.02039 D14 -0.99905 0.00001 0.00000 0.00163 0.00163 -0.99743 D15 -1.04334 0.00000 0.00000 0.00175 0.00175 -1.04159 D16 3.10628 0.00000 0.00000 0.00170 0.00170 3.10798 D17 1.08851 0.00000 0.00000 0.00166 0.00166 1.09017 D18 1.04528 -0.00001 0.00000 0.00188 0.00188 1.04716 D19 -1.08828 -0.00001 0.00000 0.00183 0.00183 -1.08645 D20 -3.10606 -0.00001 0.00000 0.00179 0.00179 -3.10427 D21 -3.14112 0.00000 0.00000 -0.00105 -0.00105 3.14102 D22 -1.01177 0.00000 0.00000 -0.00112 -0.00112 -1.01288 D23 1.01097 0.00000 0.00000 -0.00110 -0.00110 1.00987 D24 -1.04523 0.00000 0.00000 -0.00105 -0.00105 -1.04628 D25 1.08412 0.00000 0.00000 -0.00112 -0.00112 1.08300 D26 3.10685 0.00000 0.00000 -0.00110 -0.00110 3.10575 D27 1.04584 0.00000 0.00000 -0.00104 -0.00104 1.04480 D28 -3.10799 0.00000 0.00000 -0.00111 -0.00111 -3.10911 D29 -1.08526 -0.00000 0.00000 -0.00110 -0.00110 -1.08636 D30 -3.13954 -0.00001 0.00000 -0.00364 -0.00364 3.14000 D31 -1.02027 -0.00001 0.00000 -0.00357 -0.00357 -1.02384 D32 1.02872 -0.00001 0.00000 -0.00354 -0.00354 1.02519 D33 1.01466 -0.00001 0.00000 -0.00360 -0.00360 1.01107 D34 3.13393 -0.00001 0.00000 -0.00352 -0.00352 3.13041 D35 -1.10026 -0.00001 0.00000 -0.00349 -0.00349 -1.10375 D36 -1.00975 -0.00001 0.00000 -0.00360 -0.00360 -1.01335 D37 1.10952 -0.00001 0.00000 -0.00353 -0.00353 1.10600 D38 -3.12467 -0.00001 0.00000 -0.00350 -0.00350 -3.12817 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.044445 0.001800 NO RMS Displacement 0.009528 0.001200 NO Predicted change in Energy= 2.077504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001450 -0.019238 0.001713 2 6 0 -0.002272 -0.006129 1.205266 3 8 0 1.176118 -0.003433 1.923921 4 6 0 1.611362 -1.262198 2.464047 5 6 0 4.807459 -2.094759 4.557121 6 6 0 3.488281 -2.322159 3.811760 7 6 0 2.920190 -1.032389 3.205343 8 6 0 -1.240319 0.113694 2.065480 9 1 0 -2.137142 0.035690 1.449209 10 1 0 -1.255926 -0.655577 2.845076 11 1 0 -1.227329 1.084543 2.574489 12 1 0 1.748285 -1.979056 1.642655 13 1 0 0.847832 -1.667964 3.145571 14 1 0 2.751377 -0.287100 3.993638 15 1 0 3.642763 -0.593309 2.505936 16 1 0 3.642113 -3.063783 3.015427 17 1 0 2.751252 -2.760351 4.499709 18 1 0 5.190933 -3.029725 4.980390 19 1 0 5.575861 -1.691150 3.886964 20 1 0 4.679184 -1.382510 5.381116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203624 0.000000 3 O 2.254285 1.380245 0.000000 4 C 3.195184 2.401261 1.437241 0.000000 5 C 6.941552 6.223410 4.949144 3.910134 0.000000 6 C 5.656689 4.933738 3.779752 2.542179 1.532156 7 C 4.452606 3.687046 2.396368 1.521631 2.552982 8 C 2.410726 1.512311 2.423413 3.191241 6.903706 9 H 2.580589 2.149168 3.347324 4.094593 7.900975 10 H 3.172279 2.163887 2.681167 2.955420 6.462737 11 H 3.056189 2.136610 2.717258 3.684774 7.103341 12 H 3.097604 2.673612 2.075950 1.098781 4.226824 13 H 3.650126 2.692426 2.090662 1.100953 4.225313 14 H 4.856467 3.928938 2.616417 2.142451 2.795106 15 H 4.458809 3.914436 2.602121 2.139102 2.796110 16 H 5.623814 5.089939 4.079002 2.770141 2.161911 17 H 5.943319 5.101077 4.088560 2.772675 2.162012 18 H 7.798147 7.096695 5.883807 4.719053 1.095614 19 H 6.999776 6.414544 5.104867 4.233904 1.096564 20 H 7.259808 6.422475 5.111313 4.235008 1.096686 6 7 8 9 10 6 C 0.000000 7 C 1.534267 0.000000 8 C 5.598440 4.463477 0.000000 9 H 6.541138 5.459066 1.090947 0.000000 10 H 5.120495 4.208530 1.095350 1.789647 0.000000 11 H 5.947557 4.699074 1.096270 1.787207 1.761264 12 H 2.801843 2.170606 3.672892 4.381000 3.496097 13 H 2.800669 2.168455 2.949793 3.832773 2.353938 14 H 2.171997 1.097890 4.451075 5.520501 4.184907 15 H 2.172087 1.097303 4.953620 5.909282 4.910809 16 H 1.099008 2.164210 5.902280 6.742371 5.460702 17 H 1.099316 2.165589 5.488009 6.404669 4.819269 18 H 2.182973 3.506625 7.729087 8.692910 7.194313 19 H 2.182159 2.819781 7.282553 8.271339 6.987936 20 H 2.182674 2.819686 6.947847 7.995841 6.495033 11 12 13 14 15 11 H 0.000000 12 H 4.371296 0.000000 13 H 3.494099 1.779424 0.000000 14 H 4.441339 3.065294 2.499898 0.000000 15 H 5.151475 2.500919 3.061969 1.761133 0.000000 16 H 6.412060 2.578318 3.126221 3.075756 2.522464 17 H 5.858224 3.127159 2.578760 2.524495 3.076685 18 H 7.994351 4.908789 4.907492 3.800935 3.802088 19 H 7.463944 4.446364 4.785860 3.156017 2.617128 20 H 6.989306 4.787705 4.445042 2.615618 3.156527 16 17 18 19 20 16 H 0.000000 17 H 1.757498 0.000000 18 H 2.502216 2.501132 0.000000 19 H 2.526476 3.081731 1.770743 0.000000 20 H 3.081993 2.528289 1.770815 1.769683 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.852803 -1.193343 0.210116 2 6 0 -2.249065 -0.188406 -0.062487 3 8 0 -0.961021 -0.236383 -0.556165 4 6 0 0.103197 0.007884 0.378414 5 6 0 3.969177 0.019666 -0.207428 6 6 0 2.637237 0.128579 0.541957 7 6 0 1.424093 -0.098795 -0.369393 8 6 0 -2.828675 1.207366 -0.008093 9 1 0 -3.816938 1.187963 0.453562 10 1 0 -2.171948 1.886759 0.545916 11 1 0 -2.907276 1.600021 -1.028609 12 1 0 0.050813 -0.734583 1.186694 13 1 0 -0.006705 1.007196 0.827185 14 1 0 1.424542 0.632836 -1.187976 15 1 0 1.480897 -1.091383 -0.833738 16 1 0 2.619648 -0.601622 1.363124 17 1 0 2.562965 1.119525 1.012070 18 1 0 4.818079 0.186441 0.464823 19 1 0 4.089426 -0.972780 -0.658033 20 1 0 4.031312 0.759670 -1.014431 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4037513 0.6985401 0.6689936 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.2913345393 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999968 -0.007926 -0.000051 -0.000479 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.313953686 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021516 -0.000035752 -0.000043476 2 6 -0.000027816 -0.000004542 -0.000123171 3 8 -0.000038008 0.000107877 0.000198771 4 6 0.000057588 -0.000046292 -0.000080821 5 6 0.000002682 -0.000002040 0.000002478 6 6 -0.000000013 0.000004106 0.000007140 7 6 -0.000012126 -0.000017744 -0.000000342 8 6 0.000026007 0.000049564 0.000000102 9 1 -0.000009015 -0.000010809 0.000003845 10 1 0.000024612 -0.000029671 0.000036036 11 1 0.000041382 -0.000025228 -0.000010906 12 1 -0.000002981 -0.000005287 0.000008847 13 1 -0.000043209 0.000011543 0.000005408 14 1 0.000004743 0.000004278 -0.000003902 15 1 0.000002750 -0.000003372 -0.000006695 16 1 -0.000004808 -0.000005185 0.000003541 17 1 0.000001590 0.000007567 0.000001946 18 1 0.000002191 -0.000000635 -0.000003780 19 1 -0.000003858 0.000004073 0.000000419 20 1 -0.000000191 -0.000002450 0.000004561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198771 RMS 0.000039957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214586 RMS 0.000037283 Search for a saddle point. Step number 4 out of a maximum of 101 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 --- -0.01039 0.00222 0.00360 0.00508 0.00619 Eigenvalues --- 0.01199 0.03478 0.03567 0.04444 0.04793 Eigenvalues --- 0.04848 0.05330 0.05461 0.05482 0.05836 Eigenvalues --- 0.07178 0.07481 0.08345 0.08346 0.11187 Eigenvalues --- 0.12201 0.12217 0.13633 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16208 0.21892 Eigenvalues --- 0.21910 0.21971 0.24957 0.24997 0.25133 Eigenvalues --- 0.29033 0.29226 0.30210 0.31118 0.33578 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34104 0.34172 0.34201 Eigenvalues --- 0.34703 0.39967 0.49056 1.03031 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 -0.72594 -0.66673 0.08158 0.06724 0.06075 A4 A3 A30 A1 D18 1 0.04999 0.04446 0.03994 -0.03513 -0.02737 RFO step: Lambda0=3.757263260D-07 Lambda=-6.33595665D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281477 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27452 0.00004 0.00000 0.00003 0.00003 2.27455 R2 2.60829 0.00004 0.00000 0.00008 0.00008 2.60837 R3 2.85785 -0.00005 0.00000 -0.00009 -0.00009 2.85776 R4 2.71599 0.00002 0.00000 0.00008 0.00008 2.71607 R5 2.87547 -0.00001 0.00000 -0.00001 -0.00001 2.87545 R6 2.07639 -0.00000 0.00000 -0.00001 -0.00001 2.07638 R7 2.08050 0.00003 0.00000 0.00006 0.00006 2.08056 R8 2.89536 0.00000 0.00000 0.00001 0.00001 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07221 -0.00000 0.00000 -0.00000 -0.00000 2.07220 R11 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R12 2.89934 0.00000 0.00000 0.00000 0.00000 2.89935 R13 2.07682 0.00000 0.00000 0.00001 0.00001 2.07683 R14 2.07741 -0.00000 0.00000 -0.00001 -0.00001 2.07740 R15 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 R16 2.07360 0.00000 0.00000 0.00001 0.00001 2.07361 R17 2.06159 0.00001 0.00000 0.00001 0.00001 2.06160 R18 2.06991 0.00005 0.00000 0.00011 0.00011 2.07002 R19 2.07165 -0.00003 0.00000 -0.00008 -0.00008 2.07157 A1 2.11774 0.00013 0.00000 0.00031 0.00031 2.11805 A2 2.17754 0.00009 0.00000 0.00026 0.00026 2.17780 A3 1.98516 -0.00021 0.00000 -0.00055 -0.00055 1.98461 A4 2.04037 -0.00018 0.00000 -0.00039 -0.00039 2.03998 A5 1.88735 0.00003 0.00000 0.00010 0.00010 1.88745 A6 1.90519 0.00001 0.00000 0.00018 0.00018 1.90537 A7 1.92347 -0.00005 0.00000 -0.00033 -0.00033 1.92314 A8 1.93428 -0.00001 0.00000 0.00002 0.00002 1.93430 A9 1.92903 0.00002 0.00000 0.00004 0.00004 1.92907 A10 1.88465 -0.00000 0.00000 -0.00002 -0.00002 1.88463 A11 1.94190 0.00000 0.00000 0.00000 0.00000 1.94190 A12 1.93976 -0.00000 0.00000 -0.00002 -0.00002 1.93974 A13 1.94035 0.00000 0.00000 0.00001 0.00001 1.94036 A14 1.88067 0.00000 0.00000 0.00001 0.00001 1.88067 A15 1.88063 -0.00000 0.00000 0.00000 0.00000 1.88063 A16 1.87769 0.00000 0.00000 0.00000 0.00000 1.87769 A17 1.96743 0.00000 0.00000 0.00002 0.00002 1.96744 A18 1.90936 0.00000 0.00000 0.00001 0.00001 1.90938 A19 1.90919 -0.00000 0.00000 -0.00002 -0.00002 1.90917 A20 1.90997 -0.00000 0.00000 0.00001 0.00001 1.90998 A21 1.91154 -0.00000 0.00000 -0.00002 -0.00002 1.91152 A22 1.85283 0.00000 0.00000 -0.00001 -0.00001 1.85282 A23 1.96501 0.00001 0.00000 0.00004 0.00004 1.96505 A24 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A25 1.89265 -0.00001 0.00000 -0.00002 -0.00002 1.89263 A26 1.92176 -0.00001 0.00000 -0.00004 -0.00004 1.92172 A27 1.92249 0.00000 0.00000 0.00003 0.00003 1.92251 A28 1.86217 0.00000 0.00000 -0.00002 -0.00002 1.86215 A29 1.92409 0.00003 0.00000 0.00023 0.00023 1.92433 A30 1.93998 -0.00003 0.00000 -0.00000 -0.00000 1.93998 A31 1.90135 -0.00005 0.00000 -0.00045 -0.00045 1.90090 A32 1.91785 0.00001 0.00000 0.00004 0.00004 1.91788 A33 1.91277 0.00003 0.00000 0.00023 0.00023 1.91300 A34 1.86676 0.00001 0.00000 -0.00005 -0.00005 1.86671 D1 -1.74325 0.00003 0.00000 -0.00403 -0.00403 -1.74728 D2 1.47431 0.00001 0.00000 -0.00427 -0.00427 1.47004 D3 0.14784 -0.00001 0.00000 0.00031 0.00031 0.14815 D4 2.27888 0.00001 0.00000 0.00052 0.00052 2.27939 D5 -1.95167 -0.00003 0.00000 0.00017 0.00017 -1.95151 D6 -3.07274 0.00001 0.00000 0.00056 0.00056 -3.07219 D7 -0.94170 0.00003 0.00000 0.00076 0.00076 -0.94094 D8 1.11093 -0.00001 0.00000 0.00042 0.00042 1.11135 D9 3.13727 -0.00000 0.00000 -0.00019 -0.00019 3.13708 D10 1.03144 -0.00001 0.00000 -0.00038 -0.00038 1.03106 D11 -1.03562 0.00001 0.00000 -0.00027 -0.00027 -1.03589 D12 -3.12919 -0.00002 0.00000 -0.00135 -0.00135 -3.13054 D13 1.02039 -0.00002 0.00000 -0.00133 -0.00133 1.01906 D14 -0.99743 -0.00002 0.00000 -0.00130 -0.00130 -0.99873 D15 -1.04159 -0.00000 0.00000 -0.00105 -0.00105 -1.04264 D16 3.10798 0.00000 0.00000 -0.00103 -0.00103 3.10695 D17 1.09017 0.00000 0.00000 -0.00100 -0.00100 1.08916 D18 1.04716 0.00000 0.00000 -0.00104 -0.00104 1.04612 D19 -1.08645 0.00000 0.00000 -0.00102 -0.00102 -1.08747 D20 -3.10427 0.00001 0.00000 -0.00099 -0.00099 -3.10526 D21 3.14102 0.00000 0.00000 0.00081 0.00081 -3.14135 D22 -1.01288 0.00000 0.00000 0.00084 0.00084 -1.01204 D23 1.00987 0.00000 0.00000 0.00083 0.00083 1.01070 D24 -1.04628 0.00000 0.00000 0.00081 0.00081 -1.04548 D25 1.08300 0.00000 0.00000 0.00084 0.00084 1.08384 D26 3.10575 0.00000 0.00000 0.00083 0.00083 3.10657 D27 1.04480 0.00000 0.00000 0.00080 0.00080 1.04560 D28 -3.10911 0.00000 0.00000 0.00083 0.00083 -3.10827 D29 -1.08636 0.00000 0.00000 0.00082 0.00082 -1.08554 D30 3.14000 -0.00000 0.00000 -0.00006 -0.00006 3.13994 D31 -1.02384 0.00000 0.00000 -0.00006 -0.00006 -1.02389 D32 1.02519 -0.00000 0.00000 -0.00008 -0.00008 1.02510 D33 1.01107 -0.00000 0.00000 -0.00010 -0.00010 1.01097 D34 3.13041 -0.00000 0.00000 -0.00009 -0.00009 3.13032 D35 -1.10375 -0.00000 0.00000 -0.00012 -0.00012 -1.10387 D36 -1.01335 -0.00000 0.00000 -0.00008 -0.00008 -1.01343 D37 1.10600 0.00000 0.00000 -0.00007 -0.00007 1.10592 D38 -3.12817 -0.00000 0.00000 -0.00010 -0.00010 -3.12827 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009795 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-1.289279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001521 -0.014054 0.000972 2 6 0 -0.001610 -0.004333 1.204571 3 8 0 1.177039 -0.001780 1.922889 4 6 0 1.611376 -1.260707 2.463474 5 6 0 4.806566 -2.095111 4.557257 6 6 0 3.486838 -2.321559 3.812574 7 6 0 2.920704 -1.031863 3.204169 8 6 0 -1.239072 0.110794 2.066184 9 1 0 -2.136448 0.032620 1.450728 10 1 0 -1.252332 -0.660431 2.843973 11 1 0 -1.227053 1.080364 2.577563 12 1 0 1.747192 -1.978285 1.642533 13 1 0 0.847560 -1.665137 3.145523 14 1 0 2.753254 -0.285050 3.991312 15 1 0 3.643846 -0.595042 2.503926 16 1 0 3.639243 -3.064760 3.017433 17 1 0 2.749260 -2.757391 4.501424 18 1 0 5.189022 -3.030159 4.981264 19 1 0 5.575219 -1.693097 3.886432 20 1 0 4.679487 -1.381924 5.380627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203638 0.000000 3 O 2.254532 1.380290 0.000000 4 C 3.196795 2.401050 1.437282 0.000000 5 C 6.943214 6.223376 4.949282 3.910165 0.000000 6 C 5.658756 4.933607 3.779875 2.542210 1.532160 7 C 4.453740 3.687022 2.396480 1.521623 2.553002 8 C 2.410854 1.512264 2.422973 3.188089 6.900811 9 H 2.581062 2.149300 3.347135 4.092008 7.898303 10 H 3.172536 2.163887 2.680310 2.950582 6.457855 11 H 3.055896 2.136208 2.716485 3.681075 7.099816 12 H 3.100148 2.673313 2.076113 1.098775 4.227178 13 H 3.651740 2.691961 2.090489 1.100985 4.225115 14 H 4.856443 3.928614 2.615927 2.142447 2.795121 15 H 4.459935 3.914921 2.602825 2.139083 2.796121 16 H 5.626811 5.090039 4.079501 2.770148 2.161925 17 H 5.945314 5.100574 4.088291 2.772739 2.161999 18 H 7.800123 7.096597 5.883939 4.719086 1.095614 19 H 7.001144 6.414463 5.104904 4.233654 1.096562 20 H 7.261101 6.422606 5.111545 4.235301 1.096688 6 7 8 9 10 6 C 0.000000 7 C 1.534268 0.000000 8 C 5.594679 4.461436 0.000000 9 H 6.537722 5.457331 1.090954 0.000000 10 H 5.114417 4.204989 1.095408 1.789724 0.000000 11 H 5.942987 4.696597 1.096230 1.787323 1.761244 12 H 2.802370 2.170611 3.668991 4.377577 3.489604 13 H 2.800291 2.168502 2.944985 3.828708 2.347320 14 H 2.171971 1.097890 4.449885 5.519480 4.183541 15 H 2.172112 1.097309 4.953050 5.908889 4.908407 16 H 1.099011 2.164219 5.898048 6.738466 5.453292 17 H 1.099311 2.165574 5.483035 6.400082 4.812185 18 H 2.182976 3.506639 7.725520 8.689522 7.188509 19 H 2.182145 2.819427 7.280240 8.269254 6.983450 20 H 2.182686 2.820076 6.945724 7.993873 6.491659 11 12 13 14 15 11 H 0.000000 12 H 4.367579 0.000000 13 H 3.487746 1.779431 0.000000 14 H 4.439132 3.065284 2.500334 0.000000 15 H 5.151510 2.500531 3.062019 1.761126 0.000000 16 H 6.407525 2.578883 3.125515 3.075745 2.522542 17 H 5.851553 3.128003 2.578362 2.524421 3.076693 18 H 7.990006 4.909150 4.907293 3.801130 3.801916 19 H 7.461644 4.446371 4.785446 3.155484 2.616726 20 H 6.986218 4.788251 4.445173 2.616047 3.157079 16 17 18 19 20 16 H 0.000000 17 H 1.757491 0.000000 18 H 2.501928 2.501417 0.000000 19 H 2.526782 3.081717 1.770745 0.000000 20 H 3.082002 2.527980 1.770818 1.769685 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.855109 -1.191709 0.212808 2 6 0 -2.249267 -0.188634 -0.062038 3 8 0 -0.961257 -0.239973 -0.555592 4 6 0 0.102815 0.009520 0.377834 5 6 0 3.968984 0.018136 -0.207019 6 6 0 2.636806 0.132136 0.541192 7 6 0 1.423954 -0.102141 -0.368799 8 6 0 -2.825534 1.208584 -0.010660 9 1 0 -3.813670 1.192847 0.451421 10 1 0 -2.166832 1.887792 0.541342 11 1 0 -2.903310 1.598663 -1.032183 12 1 0 0.049951 -0.727832 1.190746 13 1 0 -0.007082 1.011677 0.820296 14 1 0 1.424436 0.623592 -1.192616 15 1 0 1.481145 -1.098020 -0.826009 16 1 0 2.619175 -0.592077 1.367648 17 1 0 2.562161 1.126450 1.004067 18 1 0 4.817685 0.189182 0.464411 19 1 0 4.089223 -0.977258 -0.651070 20 1 0 4.031503 0.752829 -1.018834 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4025804 0.6986755 0.6690665 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3043467195 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.002068 0.000018 0.000148 Ang= 0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313953933 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026529 0.000015441 0.000039446 2 6 -0.000061014 -0.000059659 -0.000065609 3 8 0.000055269 0.000057218 0.000012586 4 6 -0.000008405 -0.000025164 0.000015915 5 6 0.000000889 0.000001088 -0.000000588 6 6 -0.000000448 -0.000000040 -0.000000893 7 6 -0.000004340 -0.000003631 -0.000006373 8 6 -0.000015542 0.000014473 -0.000002312 9 1 -0.000006414 -0.000002257 0.000011326 10 1 0.000002009 0.000005027 -0.000003638 11 1 0.000003905 0.000001006 0.000000575 12 1 0.000000865 0.000006758 -0.000001786 13 1 0.000007100 -0.000011646 0.000001262 14 1 -0.000002653 0.000003722 -0.000004843 15 1 0.000005658 -0.000003043 0.000001332 16 1 -0.000001777 -0.000004490 0.000002895 17 1 -0.000000809 0.000004875 0.000001745 18 1 -0.000000072 -0.000000088 -0.000001690 19 1 -0.000000215 0.000001588 0.000000199 20 1 -0.000000537 -0.000001180 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065609 RMS 0.000019445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053510 RMS 0.000010606 Search for a saddle point. Step number 5 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00989 0.00215 0.00264 0.00432 0.00612 Eigenvalues --- 0.01193 0.03478 0.03567 0.04610 0.04793 Eigenvalues --- 0.04848 0.05363 0.05461 0.05482 0.05837 Eigenvalues --- 0.07178 0.07451 0.08345 0.08346 0.11193 Eigenvalues --- 0.12203 0.12217 0.13642 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16214 0.21893 Eigenvalues --- 0.21911 0.21974 0.24834 0.25014 0.25161 Eigenvalues --- 0.29033 0.29226 0.30209 0.31135 0.33578 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34104 0.34172 0.34205 Eigenvalues --- 0.34704 0.39961 0.49036 1.03040 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 0.72985 0.64272 -0.09949 -0.09396 -0.08451 D18 D19 D20 A1 A3 1 0.05153 0.05028 0.04890 0.04848 -0.04627 RFO step: Lambda0=2.458458784D-13 Lambda=-1.19020501D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069486 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27455 -0.00004 0.00000 -0.00006 -0.00006 2.27449 R2 2.60837 0.00005 0.00000 0.00015 0.00015 2.60852 R3 2.85776 0.00002 0.00000 0.00009 0.00009 2.85786 R4 2.71607 0.00003 0.00000 0.00010 0.00010 2.71617 R5 2.87545 -0.00001 0.00000 -0.00004 -0.00004 2.87542 R6 2.07638 -0.00000 0.00000 -0.00001 -0.00001 2.07637 R7 2.08056 -0.00000 0.00000 -0.00000 -0.00000 2.08056 R8 2.89536 -0.00000 0.00000 -0.00000 -0.00000 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07244 R12 2.89935 -0.00000 0.00000 -0.00001 -0.00001 2.89934 R13 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R14 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07739 R15 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 R16 2.07361 0.00000 0.00000 0.00001 0.00001 2.07362 R17 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R18 2.07002 -0.00001 0.00000 -0.00002 -0.00002 2.07000 R19 2.07157 0.00000 0.00000 0.00000 0.00000 2.07158 A1 2.11805 -0.00003 0.00000 -0.00020 -0.00020 2.11785 A2 2.17780 0.00003 0.00000 0.00013 0.00013 2.17793 A3 1.98461 0.00000 0.00000 0.00004 0.00004 1.98464 A4 2.03998 -0.00003 0.00000 -0.00015 -0.00015 2.03983 A5 1.88745 -0.00000 0.00000 -0.00002 -0.00002 1.88743 A6 1.90537 -0.00000 0.00000 -0.00008 -0.00008 1.90529 A7 1.92314 0.00001 0.00000 0.00018 0.00018 1.92332 A8 1.93430 -0.00000 0.00000 -0.00007 -0.00007 1.93423 A9 1.92907 -0.00000 0.00000 0.00001 0.00001 1.92908 A10 1.88463 -0.00000 0.00000 -0.00001 -0.00001 1.88461 A11 1.94190 -0.00000 0.00000 -0.00001 -0.00001 1.94188 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A14 1.88067 0.00000 0.00000 0.00001 0.00001 1.88068 A15 1.88063 0.00000 0.00000 0.00000 0.00000 1.88063 A16 1.87769 0.00000 0.00000 0.00000 0.00000 1.87770 A17 1.96744 -0.00000 0.00000 -0.00001 -0.00001 1.96743 A18 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A19 1.90917 0.00000 0.00000 -0.00000 -0.00000 1.90917 A20 1.90998 0.00000 0.00000 0.00005 0.00005 1.91003 A21 1.91152 -0.00000 0.00000 -0.00004 -0.00004 1.91148 A22 1.85282 -0.00000 0.00000 0.00000 0.00000 1.85282 A23 1.96505 -0.00000 0.00000 -0.00001 -0.00001 1.96504 A24 1.89659 -0.00000 0.00000 -0.00004 -0.00004 1.89655 A25 1.89263 0.00000 0.00000 0.00005 0.00005 1.89268 A26 1.92172 0.00000 0.00000 0.00002 0.00002 1.92174 A27 1.92251 -0.00000 0.00000 -0.00001 -0.00001 1.92250 A28 1.86215 -0.00000 0.00000 -0.00001 -0.00001 1.86214 A29 1.92433 0.00002 0.00000 0.00021 0.00021 1.92454 A30 1.93998 -0.00001 0.00000 -0.00005 -0.00005 1.93993 A31 1.90090 -0.00001 0.00000 -0.00008 -0.00008 1.90082 A32 1.91788 -0.00001 0.00000 -0.00005 -0.00005 1.91783 A33 1.91300 -0.00000 0.00000 0.00002 0.00002 1.91301 A34 1.86671 0.00000 0.00000 -0.00005 -0.00005 1.86666 D1 -1.74728 -0.00000 0.00000 0.00036 0.00036 -1.74692 D2 1.47004 0.00001 0.00000 0.00077 0.00077 1.47081 D3 0.14815 0.00001 0.00000 0.00047 0.00047 0.14862 D4 2.27939 0.00001 0.00000 0.00052 0.00052 2.27991 D5 -1.95151 0.00001 0.00000 0.00037 0.00037 -1.95113 D6 -3.07219 -0.00001 0.00000 0.00002 0.00002 -3.07216 D7 -0.94094 -0.00001 0.00000 0.00007 0.00007 -0.94087 D8 1.11135 -0.00001 0.00000 -0.00007 -0.00007 1.11127 D9 3.13708 -0.00000 0.00000 -0.00041 -0.00041 3.13667 D10 1.03106 0.00000 0.00000 -0.00027 -0.00027 1.03079 D11 -1.03589 -0.00000 0.00000 -0.00031 -0.00031 -1.03620 D12 -3.13054 0.00000 0.00000 -0.00113 -0.00113 -3.13167 D13 1.01906 0.00000 0.00000 -0.00112 -0.00112 1.01793 D14 -0.99873 0.00000 0.00000 -0.00112 -0.00112 -0.99984 D15 -1.04264 -0.00000 0.00000 -0.00129 -0.00129 -1.04393 D16 3.10695 -0.00000 0.00000 -0.00128 -0.00128 3.10567 D17 1.08916 -0.00000 0.00000 -0.00127 -0.00127 1.08789 D18 1.04612 -0.00001 0.00000 -0.00135 -0.00135 1.04478 D19 -1.08747 -0.00001 0.00000 -0.00133 -0.00133 -1.08881 D20 -3.10526 -0.00001 0.00000 -0.00133 -0.00133 -3.10659 D21 -3.14135 0.00000 0.00000 0.00087 0.00087 -3.14047 D22 -1.01204 0.00000 0.00000 0.00093 0.00093 -1.01111 D23 1.01070 0.00000 0.00000 0.00093 0.00093 1.01163 D24 -1.04548 0.00000 0.00000 0.00087 0.00087 -1.04460 D25 1.08384 0.00000 0.00000 0.00093 0.00093 1.08477 D26 3.10657 0.00000 0.00000 0.00093 0.00093 3.10751 D27 1.04560 0.00000 0.00000 0.00088 0.00088 1.04648 D28 -3.10827 0.00000 0.00000 0.00094 0.00094 -3.10734 D29 -1.08554 0.00000 0.00000 0.00094 0.00094 -1.08460 D30 3.13994 0.00000 0.00000 -0.00076 -0.00076 3.13918 D31 -1.02389 -0.00000 0.00000 -0.00080 -0.00080 -1.02470 D32 1.02510 -0.00000 0.00000 -0.00081 -0.00081 1.02429 D33 1.01097 0.00000 0.00000 -0.00079 -0.00079 1.01018 D34 3.13032 -0.00000 0.00000 -0.00084 -0.00084 3.12949 D35 -1.10387 -0.00000 0.00000 -0.00084 -0.00084 -1.10471 D36 -1.01343 0.00000 0.00000 -0.00079 -0.00079 -1.01423 D37 1.10592 -0.00000 0.00000 -0.00084 -0.00084 1.10508 D38 -3.12827 -0.00000 0.00000 -0.00085 -0.00085 -3.12912 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-5.951013D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000891 -0.013481 0.001226 2 6 0 -0.001628 -0.004221 1.204799 3 8 0 1.176848 -0.001465 1.923555 4 6 0 1.611591 -1.260651 2.463355 5 6 0 4.806757 -2.095242 4.557036 6 6 0 3.486562 -2.321465 3.813117 7 6 0 2.920830 -1.031849 3.204179 8 6 0 -1.239473 0.110648 2.065980 9 1 0 -2.136733 0.032320 1.450380 10 1 0 -1.252792 -0.660568 2.843759 11 1 0 -1.227716 1.080197 2.577410 12 1 0 1.747747 -1.977550 1.641888 13 1 0 0.847967 -1.665962 3.145095 14 1 0 2.753369 -0.284733 3.991029 15 1 0 3.644225 -0.595415 2.503950 16 1 0 3.638187 -3.065288 3.018403 17 1 0 2.749066 -2.756424 4.502601 18 1 0 5.189365 -3.030387 4.980688 19 1 0 5.575049 -1.693217 3.885803 20 1 0 4.680241 -1.382152 5.380576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203609 0.000000 3 O 2.254453 1.380371 0.000000 4 C 3.196499 2.401052 1.437336 0.000000 5 C 6.942810 6.223377 4.949279 3.910132 0.000000 6 C 5.658589 4.933600 3.779897 2.542185 1.532158 7 C 4.453362 3.687045 2.396490 1.521604 2.552988 8 C 2.410955 1.512312 2.423110 3.188562 6.901319 9 H 2.581466 2.149493 3.347366 4.092410 7.898727 10 H 3.172691 2.163883 2.680362 2.951185 6.458463 11 H 3.055807 2.136192 2.716514 3.681608 7.100507 12 H 3.099528 2.673086 2.076096 1.098768 4.227231 13 H 3.651734 2.692200 2.090663 1.100985 4.224912 14 H 4.855724 3.928330 2.615361 2.142397 2.795480 15 H 4.459724 3.915296 2.603379 2.139109 2.795734 16 H 5.626701 5.089945 4.079693 2.769818 2.161929 17 H 5.945450 5.100631 4.088172 2.773034 2.161994 18 H 7.799713 7.096579 5.883938 4.719047 1.095612 19 H 7.000183 6.414033 5.104568 4.233140 1.096563 20 H 7.261106 6.423060 5.111854 4.235748 1.096687 6 7 8 9 10 6 C 0.000000 7 C 1.534264 0.000000 8 C 5.594914 4.461941 0.000000 9 H 6.537911 5.457766 1.090952 0.000000 10 H 5.114656 4.205576 1.095395 1.789679 0.000000 11 H 5.943290 4.697234 1.096232 1.787332 1.761202 12 H 2.802854 2.170536 3.669320 4.377835 3.490297 13 H 2.799665 2.168491 2.945884 3.829446 2.348363 14 H 2.171981 1.097888 4.450273 5.519830 4.184114 15 H 2.172102 1.097313 4.953871 5.909614 4.909224 16 H 1.099015 2.164252 5.897902 6.738218 5.452968 17 H 1.099308 2.165540 5.483217 6.400327 4.812405 18 H 2.182964 3.506621 7.726033 8.689935 7.189151 19 H 2.182145 2.819024 7.280343 8.269241 6.983669 20 H 2.182683 2.820451 6.946798 7.994893 6.492842 11 12 13 14 15 11 H 0.000000 12 H 4.367883 0.000000 13 H 3.488855 1.779416 0.000000 14 H 4.439639 3.065187 2.500791 0.000000 15 H 5.152560 2.500015 3.062057 1.761122 0.000000 16 H 6.407537 2.579095 3.124019 3.075775 2.522890 17 H 5.851566 3.129371 2.578005 2.524080 3.076667 18 H 7.990718 4.909255 4.907015 3.801594 3.801419 19 H 7.461992 4.445699 4.784840 3.155436 2.615869 20 H 6.987478 4.788717 4.445700 2.616869 3.157098 16 17 18 19 20 16 H 0.000000 17 H 1.757492 0.000000 18 H 2.501587 2.501736 0.000000 19 H 2.527132 3.081725 1.770748 0.000000 20 H 3.081994 2.527627 1.770818 1.769686 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.854695 -1.191895 0.213072 2 6 0 -2.249255 -0.188632 -0.061845 3 8 0 -0.961250 -0.239800 -0.555655 4 6 0 0.102864 0.009478 0.377864 5 6 0 3.969007 0.017771 -0.206947 6 6 0 2.636795 0.133109 0.540995 7 6 0 1.423988 -0.102476 -0.368712 8 6 0 -2.825995 1.208460 -0.010927 9 1 0 -3.814039 1.192817 0.451349 10 1 0 -2.167348 1.888080 0.540610 11 1 0 -2.903998 1.598046 -1.032622 12 1 0 0.049818 -0.727984 1.190654 13 1 0 -0.006739 1.011588 0.820503 14 1 0 1.424147 0.622464 -1.193225 15 1 0 1.481539 -1.098772 -0.824977 16 1 0 2.619048 -0.589751 1.368637 17 1 0 2.562208 1.128183 1.002235 18 1 0 4.817703 0.188915 0.464463 19 1 0 4.088767 -0.978055 -0.650160 20 1 0 4.032030 0.751762 -1.019356 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4022208 0.6986721 0.6690562 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3005975637 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000233 -0.000002 -0.000021 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313954002 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012544 -0.000009353 -0.000003114 2 6 -0.000015969 0.000005112 -0.000035409 3 8 -0.000001471 0.000007741 0.000054127 4 6 0.000007432 -0.000009539 -0.000018002 5 6 -0.000000541 -0.000000452 0.000002437 6 6 0.000001106 0.000001025 -0.000000542 7 6 0.000000340 0.000001333 0.000000057 8 6 0.000019780 -0.000002739 0.000003658 9 1 0.000003794 0.000000861 -0.000004531 10 1 0.000003700 -0.000002771 0.000004132 11 1 0.000003107 0.000001948 -0.000003847 12 1 -0.000004104 -0.000002409 -0.000000404 13 1 -0.000006979 0.000009531 0.000001052 14 1 -0.000000098 0.000001490 -0.000000324 15 1 0.000000843 -0.000001444 0.000001242 16 1 0.000000697 0.000000616 -0.000000182 17 1 -0.000000040 -0.000001120 -0.000000172 18 1 -0.000000351 0.000000458 0.000002358 19 1 0.000000661 -0.000002232 -0.000000733 20 1 0.000000637 0.000001945 -0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054127 RMS 0.000009974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039535 RMS 0.000007534 Search for a saddle point. Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01057 0.00152 0.00277 0.00415 0.00620 Eigenvalues --- 0.01187 0.03478 0.03566 0.04649 0.04793 Eigenvalues --- 0.04848 0.05374 0.05461 0.05482 0.05839 Eigenvalues --- 0.07177 0.07441 0.08345 0.08346 0.11194 Eigenvalues --- 0.12202 0.12217 0.13642 0.15942 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16219 0.21893 Eigenvalues --- 0.21911 0.21974 0.24612 0.25008 0.25162 Eigenvalues --- 0.29033 0.29226 0.30209 0.31142 0.33578 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34105 0.34172 0.34205 Eigenvalues --- 0.34704 0.39942 0.48928 1.03011 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 0.72599 0.66861 -0.08093 -0.06432 -0.05883 A4 A3 A30 A1 A7 1 -0.05212 -0.04499 -0.04048 0.03391 -0.02286 RFO step: Lambda0=2.116657498D-08 Lambda=-2.87560811D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071563 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 0.00000 0.00000 -0.00000 -0.00000 2.27449 R2 2.60852 0.00002 0.00000 0.00004 0.00004 2.60856 R3 2.85786 -0.00002 0.00000 -0.00007 -0.00007 2.85779 R4 2.71617 -0.00001 0.00000 -0.00001 -0.00001 2.71616 R5 2.87542 0.00000 0.00000 0.00001 0.00001 2.87543 R6 2.07637 0.00000 0.00000 0.00000 0.00000 2.07638 R7 2.08056 0.00000 0.00000 0.00000 0.00000 2.08056 R8 2.89536 0.00000 0.00000 0.00000 0.00000 2.89536 R9 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R10 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07244 R12 2.89934 0.00000 0.00000 0.00000 0.00000 2.89934 R13 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R14 2.07739 -0.00000 0.00000 -0.00000 -0.00000 2.07739 R15 2.07471 0.00000 0.00000 0.00000 0.00000 2.07471 R16 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 R17 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R18 2.07000 0.00001 0.00000 0.00001 0.00001 2.07001 R19 2.07158 -0.00000 0.00000 0.00000 0.00000 2.07158 A1 2.11785 0.00003 0.00000 0.00009 0.00009 2.11795 A2 2.17793 0.00001 0.00000 0.00001 0.00001 2.17794 A3 1.98464 -0.00004 0.00000 -0.00010 -0.00010 1.98454 A4 2.03983 -0.00003 0.00000 -0.00005 -0.00005 2.03978 A5 1.88743 0.00000 0.00000 0.00000 0.00000 1.88743 A6 1.90529 0.00000 0.00000 0.00002 0.00002 1.90531 A7 1.92332 -0.00001 0.00000 -0.00009 -0.00009 1.92323 A8 1.93423 0.00000 0.00000 0.00004 0.00004 1.93427 A9 1.92908 0.00000 0.00000 0.00001 0.00001 1.92908 A10 1.88461 0.00000 0.00000 0.00002 0.00002 1.88463 A11 1.94188 0.00000 0.00000 0.00001 0.00001 1.94189 A12 1.93974 -0.00000 0.00000 -0.00000 -0.00000 1.93974 A13 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A14 1.88068 -0.00000 0.00000 -0.00000 -0.00000 1.88068 A15 1.88063 -0.00000 0.00000 0.00000 0.00000 1.88063 A16 1.87770 0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96743 0.00000 0.00000 0.00001 0.00001 1.96744 A18 1.90938 -0.00000 0.00000 0.00000 0.00000 1.90938 A19 1.90917 -0.00000 0.00000 -0.00001 -0.00001 1.90916 A20 1.91003 0.00000 0.00000 0.00001 0.00001 1.91004 A21 1.91148 -0.00000 0.00000 -0.00001 -0.00001 1.91147 A22 1.85282 0.00000 0.00000 -0.00000 -0.00000 1.85282 A23 1.96504 0.00000 0.00000 0.00001 0.00001 1.96505 A24 1.89655 -0.00000 0.00000 -0.00002 -0.00002 1.89653 A25 1.89268 0.00000 0.00000 0.00003 0.00003 1.89271 A26 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A27 1.92250 -0.00000 0.00000 -0.00001 -0.00001 1.92249 A28 1.86214 0.00000 0.00000 -0.00001 -0.00001 1.86214 A29 1.92454 -0.00001 0.00000 -0.00005 -0.00005 1.92448 A30 1.93993 -0.00000 0.00000 0.00005 0.00005 1.93998 A31 1.90082 -0.00000 0.00000 -0.00006 -0.00006 1.90076 A32 1.91783 0.00001 0.00000 0.00003 0.00003 1.91786 A33 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A34 1.86666 0.00000 0.00000 0.00003 0.00003 1.86669 D1 -1.74692 0.00001 0.00000 -0.00096 -0.00096 -1.74788 D2 1.47081 0.00000 0.00000 -0.00100 -0.00100 1.46981 D3 0.14862 -0.00000 0.00000 0.00022 0.00022 0.14883 D4 2.27991 -0.00000 0.00000 0.00025 0.00025 2.28016 D5 -1.95113 -0.00000 0.00000 0.00028 0.00028 -1.95085 D6 -3.07216 0.00000 0.00000 0.00027 0.00027 -3.07189 D7 -0.94087 0.00000 0.00000 0.00030 0.00030 -0.94057 D8 1.11127 0.00000 0.00000 0.00033 0.00033 1.11161 D9 3.13667 -0.00000 0.00000 -0.00024 -0.00024 3.13642 D10 1.03079 -0.00001 0.00000 -0.00031 -0.00031 1.03049 D11 -1.03620 -0.00000 0.00000 -0.00029 -0.00029 -1.03648 D12 -3.13167 -0.00000 0.00000 -0.00027 -0.00027 -3.13194 D13 1.01793 -0.00000 0.00000 -0.00026 -0.00026 1.01768 D14 -0.99984 -0.00000 0.00000 -0.00025 -0.00025 -1.00010 D15 -1.04393 0.00000 0.00000 -0.00022 -0.00022 -1.04415 D16 3.10567 -0.00000 0.00000 -0.00021 -0.00021 3.10547 D17 1.08789 -0.00000 0.00000 -0.00020 -0.00020 1.08769 D18 1.04478 0.00000 0.00000 -0.00016 -0.00016 1.04461 D19 -1.08881 0.00000 0.00000 -0.00015 -0.00015 -1.08896 D20 -3.10659 0.00000 0.00000 -0.00015 -0.00015 -3.10673 D21 -3.14047 -0.00000 0.00000 -0.00023 -0.00023 -3.14070 D22 -1.01111 -0.00000 0.00000 -0.00020 -0.00020 -1.01131 D23 1.01163 -0.00000 0.00000 -0.00021 -0.00021 1.01142 D24 -1.04460 -0.00000 0.00000 -0.00023 -0.00023 -1.04483 D25 1.08477 -0.00000 0.00000 -0.00021 -0.00021 1.08456 D26 3.10751 -0.00000 0.00000 -0.00021 -0.00021 3.10729 D27 1.04648 -0.00000 0.00000 -0.00023 -0.00023 1.04625 D28 -3.10734 -0.00000 0.00000 -0.00021 -0.00021 -3.10755 D29 -1.08460 -0.00000 0.00000 -0.00022 -0.00022 -1.08481 D30 3.13918 0.00000 0.00000 -0.00013 -0.00013 3.13905 D31 -1.02470 0.00000 0.00000 -0.00016 -0.00016 -1.02485 D32 1.02429 -0.00000 0.00000 -0.00017 -0.00017 1.02412 D33 1.01018 0.00000 0.00000 -0.00015 -0.00015 1.01003 D34 3.12949 0.00000 0.00000 -0.00017 -0.00017 3.12931 D35 -1.10471 -0.00000 0.00000 -0.00019 -0.00019 -1.10490 D36 -1.01423 0.00000 0.00000 -0.00015 -0.00015 -1.01437 D37 1.10508 0.00000 0.00000 -0.00017 -0.00017 1.10491 D38 -3.12912 -0.00000 0.00000 -0.00019 -0.00019 -3.12930 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000716 0.001200 YES Predicted change in Energy=-3.794732D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000708 -0.012017 0.001126 2 6 0 -0.001428 -0.003705 1.204706 3 8 0 1.177009 -0.001036 1.923566 4 6 0 1.611534 -1.260274 2.463406 5 6 0 4.806694 -2.095390 4.556924 6 6 0 3.486257 -2.321338 3.813345 7 6 0 2.920924 -1.031712 3.204054 8 6 0 -1.239275 0.109922 2.065988 9 1 0 -2.136481 0.031446 1.450329 10 1 0 -1.252149 -0.661742 2.843338 11 1 0 -1.228032 1.079205 2.577932 12 1 0 1.747370 -1.977303 1.641996 13 1 0 0.847865 -1.665259 3.145289 14 1 0 2.753769 -0.284300 3.990690 15 1 0 3.644433 -0.595736 2.503659 16 1 0 3.637414 -3.065525 3.018881 17 1 0 2.748719 -2.755733 4.503140 18 1 0 5.188891 -3.030496 4.981034 19 1 0 5.575082 -1.694138 3.885340 20 1 0 4.680683 -1.381775 5.380086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203608 0.000000 3 O 2.254532 1.380392 0.000000 4 C 3.196919 2.401029 1.437331 0.000000 5 C 6.943115 6.223387 4.949293 3.910151 0.000000 6 C 5.659055 4.933596 3.779907 2.542200 1.532160 7 C 4.453589 3.687049 2.396493 1.521612 2.552998 8 C 2.410928 1.512278 2.423020 3.187866 6.900862 9 H 2.581396 2.149422 3.347271 4.091757 7.898230 10 H 3.172761 2.163892 2.680172 2.950130 6.457654 11 H 3.055654 2.136119 2.716494 3.680953 7.100168 12 H 3.100093 2.672940 2.076108 1.098770 4.227317 13 H 3.652266 2.692197 2.090594 1.100985 4.224932 14 H 4.855708 3.928301 2.615226 2.142387 2.795563 15 H 4.459871 3.915365 2.603527 2.139137 2.795659 16 H 5.627316 5.089906 4.079755 2.769779 2.161933 17 H 5.946045 5.100651 4.088133 2.773103 2.161991 18 H 7.800169 7.096586 5.883956 4.719070 1.095613 19 H 7.000434 6.414112 5.104723 4.233184 1.096563 20 H 7.261189 6.423009 5.111722 4.235736 1.096686 6 7 8 9 10 6 C 0.000000 7 C 1.534267 0.000000 8 C 5.594188 4.461589 0.000000 9 H 6.537172 5.457398 1.090950 0.000000 10 H 5.113479 4.204941 1.095401 1.789700 0.000000 11 H 5.942598 4.697003 1.096232 1.787335 1.761227 12 H 2.803006 2.170575 3.668287 4.376769 3.488701 13 H 2.799616 2.168503 2.944879 3.828579 2.346972 14 H 2.171985 1.097890 4.450201 5.519752 4.184047 15 H 2.172095 1.097311 4.953798 5.909469 4.908793 16 H 1.099016 2.164266 5.896912 6.737169 5.451313 17 H 1.099308 2.165532 5.482316 6.399468 4.811100 18 H 2.182972 3.506633 7.725351 8.689214 7.188027 19 H 2.182144 2.819134 7.280119 8.268925 6.983029 20 H 2.182684 2.820357 6.946532 7.994617 6.492459 11 12 13 14 15 11 H 0.000000 12 H 4.367063 0.000000 13 H 3.487596 1.779430 0.000000 14 H 4.439569 3.065201 2.500843 0.000000 15 H 5.152850 2.500007 3.062084 1.761118 0.000000 16 H 6.406699 2.579206 3.123829 3.075786 2.522966 17 H 5.850447 3.129664 2.578010 2.524007 3.076656 18 H 7.990085 4.909425 4.906968 3.801605 3.801420 19 H 7.462112 4.445689 4.784881 3.155717 2.615900 20 H 6.987232 4.788767 4.445803 2.616844 3.156818 16 17 18 19 20 16 H 0.000000 17 H 1.757491 0.000000 18 H 2.501670 2.501663 0.000000 19 H 2.527056 3.081719 1.770747 0.000000 20 H 3.081998 2.527702 1.770819 1.769685 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.855132 -1.191601 0.213761 2 6 0 -2.249291 -0.188737 -0.061726 3 8 0 -0.961268 -0.240570 -0.555480 4 6 0 0.102791 0.010106 0.377719 5 6 0 3.968995 0.017215 -0.206830 6 6 0 2.636725 0.134096 0.540772 7 6 0 1.423973 -0.103203 -0.368566 8 6 0 -2.825445 1.208588 -0.011594 9 1 0 -3.813394 1.193583 0.450904 10 1 0 -2.166426 1.888350 0.539333 11 1 0 -2.903539 1.597464 -1.033553 12 1 0 0.049575 -0.725982 1.191746 13 1 0 -0.006798 1.012978 0.818633 14 1 0 1.424150 0.620220 -1.194411 15 1 0 1.481599 -1.100330 -0.823001 16 1 0 2.618875 -0.587120 1.369846 17 1 0 2.562155 1.130086 1.000035 18 1 0 4.817643 0.189853 0.464260 19 1 0 4.088836 -0.979562 -0.647879 20 1 0 4.032030 0.749447 -1.020822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4022477 0.6986919 0.6690632 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3030560362 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000556 0.000004 0.000026 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313954039 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007151 0.000001824 0.000009176 2 6 -0.000011728 -0.000008349 -0.000011493 3 8 0.000012185 0.000008862 -0.000001125 4 6 -0.000002777 -0.000003207 -0.000000005 5 6 -0.000000098 0.000000364 -0.000000134 6 6 -0.000001297 0.000000189 0.000002344 7 6 0.000000391 -0.000001384 -0.000001272 8 6 -0.000002421 -0.000002368 0.000001338 9 1 -0.000002502 0.000001270 0.000001190 10 1 -0.000000335 0.000003715 -0.000001158 11 1 -0.000001017 0.000001506 -0.000001556 12 1 -0.000000217 -0.000001275 0.000002112 13 1 0.000002882 -0.000001115 0.000002784 14 1 0.000000186 -0.000000087 -0.000000654 15 1 -0.000000748 -0.000000337 -0.000001197 16 1 0.000001160 0.000001117 -0.000000099 17 1 -0.000000549 -0.000001412 -0.000000555 18 1 -0.000001016 0.000000513 0.000001399 19 1 0.000000553 -0.000001395 -0.000000199 20 1 0.000000197 0.000001569 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012185 RMS 0.000003694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012705 RMS 0.000002723 Search for a saddle point. Step number 7 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01132 0.00187 0.00281 0.00365 0.00602 Eigenvalues --- 0.01133 0.03479 0.03566 0.04741 0.04793 Eigenvalues --- 0.04850 0.05405 0.05461 0.05482 0.05846 Eigenvalues --- 0.07176 0.07433 0.08346 0.08346 0.11216 Eigenvalues --- 0.12202 0.12217 0.13651 0.15932 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16226 0.21893 Eigenvalues --- 0.21911 0.21978 0.24522 0.25005 0.25423 Eigenvalues --- 0.29033 0.29226 0.30211 0.31192 0.33578 Eigenvalues --- 0.33758 0.33792 0.33818 0.33917 0.33982 Eigenvalues --- 0.34051 0.34065 0.34105 0.34172 0.34212 Eigenvalues --- 0.34704 0.39954 0.48909 1.03032 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D4 D3 1 0.72220 0.65281 -0.10455 -0.08922 -0.07732 A3 A1 A4 A30 D9 1 -0.05838 0.05129 -0.05122 -0.04418 0.04245 RFO step: Lambda0=2.707566723D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014641 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 -0.00001 0.00000 -0.00001 -0.00001 2.27448 R2 2.60856 0.00001 0.00000 0.00002 0.00002 2.60858 R3 2.85779 0.00001 0.00000 0.00002 0.00002 2.85781 R4 2.71616 0.00001 0.00000 0.00002 0.00002 2.71618 R5 2.87543 -0.00000 0.00000 -0.00001 -0.00001 2.87542 R6 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07637 R7 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 R8 2.89536 -0.00000 0.00000 -0.00000 -0.00000 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R11 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R12 2.89934 -0.00000 0.00000 -0.00000 -0.00000 2.89934 R13 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 R14 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R15 2.07471 -0.00000 0.00000 -0.00000 -0.00000 2.07471 R16 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 R17 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R18 2.07001 -0.00000 0.00000 -0.00001 -0.00001 2.07000 R19 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 A1 2.11795 -0.00001 0.00000 -0.00005 -0.00005 2.11790 A2 2.17794 0.00000 0.00000 0.00001 0.00001 2.17795 A3 1.98454 0.00001 0.00000 0.00003 0.00003 1.98458 A4 2.03978 -0.00000 0.00000 -0.00001 -0.00001 2.03977 A5 1.88743 -0.00000 0.00000 -0.00001 -0.00001 1.88742 A6 1.90531 0.00000 0.00000 0.00001 0.00001 1.90532 A7 1.92323 0.00000 0.00000 0.00004 0.00004 1.92327 A8 1.93427 -0.00000 0.00000 -0.00001 -0.00001 1.93425 A9 1.92908 -0.00000 0.00000 -0.00002 -0.00002 1.92906 A10 1.88463 0.00000 0.00000 -0.00000 -0.00000 1.88463 A11 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94189 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A14 1.88068 -0.00000 0.00000 -0.00000 -0.00000 1.88068 A15 1.88063 0.00000 0.00000 0.00000 0.00000 1.88064 A16 1.87770 -0.00000 0.00000 0.00000 0.00000 1.87770 A17 1.96744 -0.00000 0.00000 -0.00000 -0.00000 1.96744 A18 1.90938 -0.00000 0.00000 -0.00001 -0.00001 1.90938 A19 1.90916 0.00000 0.00000 0.00001 0.00001 1.90917 A20 1.91004 0.00000 0.00000 -0.00001 -0.00001 1.91003 A21 1.91147 0.00000 0.00000 0.00001 0.00001 1.91148 A22 1.85282 -0.00000 0.00000 -0.00000 -0.00000 1.85282 A23 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A24 1.89653 -0.00000 0.00000 -0.00001 -0.00001 1.89652 A25 1.89271 -0.00000 0.00000 -0.00000 -0.00000 1.89271 A26 1.92174 0.00000 0.00000 0.00000 0.00000 1.92174 A27 1.92249 0.00000 0.00000 0.00001 0.00001 1.92249 A28 1.86214 0.00000 0.00000 0.00000 0.00000 1.86214 A29 1.92448 0.00000 0.00000 0.00002 0.00002 1.92451 A30 1.93998 0.00000 0.00000 0.00001 0.00001 1.93999 A31 1.90076 -0.00000 0.00000 -0.00001 -0.00001 1.90076 A32 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A33 1.91302 -0.00000 0.00000 -0.00002 -0.00002 1.91300 A34 1.86669 -0.00000 0.00000 -0.00001 -0.00001 1.86668 D1 -1.74788 0.00000 0.00000 0.00011 0.00011 -1.74777 D2 1.46981 0.00000 0.00000 0.00017 0.00017 1.46997 D3 0.14883 0.00000 0.00000 0.00017 0.00017 0.14900 D4 2.28016 0.00000 0.00000 0.00019 0.00019 2.28035 D5 -1.95085 0.00000 0.00000 0.00019 0.00019 -1.95067 D6 -3.07189 -0.00000 0.00000 0.00011 0.00011 -3.07178 D7 -0.94057 -0.00000 0.00000 0.00014 0.00014 -0.94043 D8 1.11161 -0.00000 0.00000 0.00013 0.00013 1.11173 D9 3.13642 -0.00000 0.00000 -0.00021 -0.00021 3.13621 D10 1.03049 -0.00000 0.00000 -0.00020 -0.00020 1.03029 D11 -1.03648 -0.00000 0.00000 -0.00022 -0.00022 -1.03671 D12 -3.13194 0.00000 0.00000 -0.00004 -0.00004 -3.13198 D13 1.01768 0.00000 0.00000 -0.00004 -0.00004 1.01764 D14 -1.00010 0.00000 0.00000 -0.00004 -0.00004 -1.00013 D15 -1.04415 0.00000 0.00000 -0.00005 -0.00005 -1.04419 D16 3.10547 0.00000 0.00000 -0.00004 -0.00004 3.10542 D17 1.08769 0.00000 0.00000 -0.00004 -0.00004 1.08765 D18 1.04461 -0.00000 0.00000 -0.00007 -0.00007 1.04454 D19 -1.08896 -0.00000 0.00000 -0.00007 -0.00007 -1.08902 D20 -3.10673 -0.00000 0.00000 -0.00006 -0.00006 -3.10680 D21 -3.14070 -0.00000 0.00000 -0.00019 -0.00019 -3.14089 D22 -1.01131 -0.00000 0.00000 -0.00020 -0.00020 -1.01151 D23 1.01142 -0.00000 0.00000 -0.00020 -0.00020 1.01122 D24 -1.04483 -0.00000 0.00000 -0.00019 -0.00019 -1.04502 D25 1.08456 -0.00000 0.00000 -0.00020 -0.00020 1.08436 D26 3.10729 -0.00000 0.00000 -0.00020 -0.00020 3.10709 D27 1.04625 -0.00000 0.00000 -0.00019 -0.00019 1.04606 D28 -3.10755 -0.00000 0.00000 -0.00020 -0.00020 -3.10775 D29 -1.08481 -0.00000 0.00000 -0.00020 -0.00020 -1.08502 D30 3.13905 0.00000 0.00000 0.00014 0.00014 3.13919 D31 -1.02485 0.00000 0.00000 0.00013 0.00013 -1.02473 D32 1.02412 0.00000 0.00000 0.00013 0.00013 1.02425 D33 1.01003 0.00000 0.00000 0.00015 0.00015 1.01018 D34 3.12931 0.00000 0.00000 0.00014 0.00014 3.12945 D35 -1.10490 0.00000 0.00000 0.00015 0.00015 -1.10475 D36 -1.01437 0.00000 0.00000 0.00015 0.00015 -1.01422 D37 1.10491 0.00000 0.00000 0.00014 0.00014 1.10505 D38 -3.12930 0.00000 0.00000 0.00015 0.00015 -3.12916 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-3.374949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3804 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.101 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3494 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.7866 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.706 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.8709 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1417 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1665 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.1931 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.8255 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5283 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9814 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2622 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1388 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1744 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7548 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7524 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5841 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7261 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3995 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3871 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4372 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.519 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1588 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5892 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6629 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4442 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1076 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1504 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6926 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2648 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1526 -DE/DX = 0.0 ! ! A31 A(2,8,11) 108.9057 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8853 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.608 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9532 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -100.1462 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) 84.2138 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 8.5276 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 130.6434 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -111.7756 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) -176.0066 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -53.8907 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 63.6903 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.7038 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.0426 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.3862 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.4467 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3085 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.3015 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8252 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.93 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3201 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.852 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3928 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0027 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.949 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9439 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9502 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8643 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1408 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0348 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9455 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0494 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1553 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8542 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7198 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6777 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8704 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2963 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3061 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.1194 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3066 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000708 -0.012017 0.001126 2 6 0 -0.001428 -0.003705 1.204706 3 8 0 1.177009 -0.001036 1.923566 4 6 0 1.611534 -1.260274 2.463406 5 6 0 4.806694 -2.095390 4.556924 6 6 0 3.486257 -2.321338 3.813345 7 6 0 2.920924 -1.031712 3.204054 8 6 0 -1.239275 0.109922 2.065988 9 1 0 -2.136481 0.031446 1.450329 10 1 0 -1.252149 -0.661742 2.843338 11 1 0 -1.228032 1.079205 2.577932 12 1 0 1.747370 -1.977303 1.641996 13 1 0 0.847865 -1.665259 3.145289 14 1 0 2.753769 -0.284300 3.990690 15 1 0 3.644433 -0.595736 2.503659 16 1 0 3.637414 -3.065525 3.018881 17 1 0 2.748719 -2.755733 4.503140 18 1 0 5.188891 -3.030496 4.981034 19 1 0 5.575082 -1.694138 3.885340 20 1 0 4.680683 -1.381775 5.380086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203608 0.000000 3 O 2.254532 1.380392 0.000000 4 C 3.196919 2.401029 1.437331 0.000000 5 C 6.943115 6.223387 4.949293 3.910151 0.000000 6 C 5.659055 4.933596 3.779907 2.542200 1.532160 7 C 4.453589 3.687049 2.396493 1.521612 2.552998 8 C 2.410928 1.512278 2.423020 3.187866 6.900862 9 H 2.581396 2.149422 3.347271 4.091757 7.898230 10 H 3.172761 2.163892 2.680172 2.950130 6.457654 11 H 3.055654 2.136119 2.716494 3.680953 7.100168 12 H 3.100093 2.672940 2.076108 1.098770 4.227317 13 H 3.652266 2.692197 2.090594 1.100985 4.224932 14 H 4.855708 3.928301 2.615226 2.142387 2.795563 15 H 4.459871 3.915365 2.603527 2.139137 2.795659 16 H 5.627316 5.089906 4.079755 2.769779 2.161933 17 H 5.946045 5.100651 4.088133 2.773103 2.161991 18 H 7.800169 7.096586 5.883956 4.719070 1.095613 19 H 7.000434 6.414112 5.104723 4.233184 1.096563 20 H 7.261189 6.423009 5.111722 4.235736 1.096686 6 7 8 9 10 6 C 0.000000 7 C 1.534267 0.000000 8 C 5.594188 4.461589 0.000000 9 H 6.537172 5.457398 1.090950 0.000000 10 H 5.113479 4.204941 1.095401 1.789700 0.000000 11 H 5.942598 4.697003 1.096232 1.787335 1.761227 12 H 2.803006 2.170575 3.668287 4.376769 3.488701 13 H 2.799616 2.168503 2.944879 3.828579 2.346972 14 H 2.171985 1.097890 4.450201 5.519752 4.184047 15 H 2.172095 1.097311 4.953798 5.909469 4.908793 16 H 1.099016 2.164266 5.896912 6.737169 5.451313 17 H 1.099308 2.165532 5.482316 6.399468 4.811100 18 H 2.182972 3.506633 7.725351 8.689214 7.188027 19 H 2.182144 2.819134 7.280119 8.268925 6.983029 20 H 2.182684 2.820357 6.946532 7.994617 6.492459 11 12 13 14 15 11 H 0.000000 12 H 4.367063 0.000000 13 H 3.487596 1.779430 0.000000 14 H 4.439569 3.065201 2.500843 0.000000 15 H 5.152850 2.500007 3.062084 1.761118 0.000000 16 H 6.406699 2.579206 3.123829 3.075786 2.522966 17 H 5.850447 3.129664 2.578010 2.524007 3.076656 18 H 7.990085 4.909425 4.906968 3.801605 3.801420 19 H 7.462112 4.445689 4.784881 3.155717 2.615900 20 H 6.987232 4.788767 4.445803 2.616844 3.156818 16 17 18 19 20 16 H 0.000000 17 H 1.757491 0.000000 18 H 2.501670 2.501663 0.000000 19 H 2.527056 3.081719 1.770747 0.000000 20 H 3.081998 2.527702 1.770819 1.769685 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.855132 -1.191601 0.213761 2 6 0 -2.249291 -0.188737 -0.061726 3 8 0 -0.961268 -0.240570 -0.555480 4 6 0 0.102791 0.010106 0.377719 5 6 0 3.968995 0.017215 -0.206830 6 6 0 2.636725 0.134096 0.540772 7 6 0 1.423973 -0.103203 -0.368566 8 6 0 -2.825445 1.208588 -0.011594 9 1 0 -3.813394 1.193583 0.450904 10 1 0 -2.166426 1.888350 0.539333 11 1 0 -2.903539 1.597464 -1.033553 12 1 0 0.049575 -0.725982 1.191746 13 1 0 -0.006798 1.012978 0.818633 14 1 0 1.424150 0.620220 -1.194411 15 1 0 1.481599 -1.100330 -0.823001 16 1 0 2.618875 -0.587120 1.369846 17 1 0 2.562155 1.130086 1.000035 18 1 0 4.817643 0.189853 0.464260 19 1 0 4.088836 -0.979562 -0.647879 20 1 0 4.032030 0.749447 -1.020822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4022477 0.6986919 0.6690632 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16498 -19.14225 -10.31815 -10.24809 -10.19881 Alpha occ. eigenvalues -- -10.19142 -10.18892 -10.18010 -1.08513 -1.01300 Alpha occ. eigenvalues -- -0.80465 -0.75430 -0.72797 -0.64584 -0.59077 Alpha occ. eigenvalues -- -0.56176 -0.49777 -0.48960 -0.47082 -0.45683 Alpha occ. eigenvalues -- -0.43258 -0.42788 -0.41646 -0.40280 -0.38347 Alpha occ. eigenvalues -- -0.37032 -0.34720 -0.34398 -0.33532 -0.33414 Alpha occ. eigenvalues -- -0.28304 -0.26621 Alpha virt. eigenvalues -- -0.00629 0.08069 0.08799 0.11827 0.12023 Alpha virt. eigenvalues -- 0.13900 0.14445 0.15166 0.15907 0.17259 Alpha virt. eigenvalues -- 0.18147 0.18771 0.19501 0.20708 0.21616 Alpha virt. eigenvalues -- 0.23981 0.25395 0.27363 0.32014 0.34968 Alpha virt. eigenvalues -- 0.48217 0.50532 0.52054 0.54268 0.54541 Alpha virt. eigenvalues -- 0.55858 0.57002 0.58163 0.60034 0.62168 Alpha virt. eigenvalues -- 0.62606 0.66731 0.68462 0.68838 0.70225 Alpha virt. eigenvalues -- 0.74376 0.79843 0.81434 0.82971 0.83882 Alpha virt. eigenvalues -- 0.85383 0.85821 0.89530 0.89852 0.90450 Alpha virt. eigenvalues -- 0.91324 0.91825 0.93445 0.94353 0.96770 Alpha virt. eigenvalues -- 0.98168 0.99233 1.03412 1.05635 1.08797 Alpha virt. eigenvalues -- 1.13032 1.17618 1.19924 1.31373 1.36823 Alpha virt. eigenvalues -- 1.38391 1.39967 1.43571 1.44536 1.51439 Alpha virt. eigenvalues -- 1.57140 1.61724 1.68766 1.75055 1.77025 Alpha virt. eigenvalues -- 1.77569 1.80220 1.82811 1.86779 1.87279 Alpha virt. eigenvalues -- 1.90860 1.91277 1.93640 1.94196 1.99493 Alpha virt. eigenvalues -- 2.00483 2.01776 2.06369 2.08126 2.13176 Alpha virt. eigenvalues -- 2.18153 2.20419 2.25580 2.26357 2.29725 Alpha virt. eigenvalues -- 2.34558 2.38973 2.39398 2.41195 2.49478 Alpha virt. eigenvalues -- 2.55570 2.62747 2.63699 2.70055 2.77476 Alpha virt. eigenvalues -- 2.89124 2.94520 2.96983 3.07729 3.92954 Alpha virt. eigenvalues -- 4.09550 4.13211 4.19359 4.25997 4.36855 Alpha virt. eigenvalues -- 4.46516 4.53024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953536 0.609346 -0.080912 -0.001459 -0.000000 0.000002 2 C 0.609346 4.333467 0.235063 -0.010707 0.000000 -0.000034 3 O -0.080912 0.235063 8.317769 0.216859 -0.000038 0.002319 4 C -0.001459 -0.010707 0.216859 4.839166 0.003303 -0.035293 5 C -0.000000 0.000000 -0.000038 0.003303 5.052246 0.375535 6 C 0.000002 -0.000034 0.002319 -0.035293 0.375535 4.972498 7 C -0.000078 0.001601 -0.040160 0.387328 -0.040052 0.359796 8 C -0.089859 0.328991 -0.105108 -0.003817 -0.000000 0.000017 9 H 0.004667 -0.020843 0.003730 0.000009 0.000000 -0.000000 10 H 0.001869 -0.019552 0.001022 0.000699 0.000000 -0.000002 11 H 0.000369 -0.021703 0.002221 0.000003 -0.000000 -0.000000 12 H 0.004072 -0.001859 -0.041586 0.364681 -0.000082 -0.000339 13 H -0.000526 -0.004229 -0.042335 0.351555 -0.000075 -0.000227 14 H 0.000003 -0.000032 0.002829 -0.036950 -0.003228 -0.035359 15 H -0.000012 0.000092 0.002963 -0.037187 -0.003127 -0.034610 16 H -0.000000 -0.000001 -0.000011 -0.003753 -0.037329 0.377318 17 H -0.000000 0.000003 -0.000013 -0.004039 -0.037613 0.376102 18 H 0.000000 -0.000000 0.000000 -0.000125 0.373597 -0.028083 19 H 0.000000 0.000000 -0.000000 0.000039 0.379154 -0.034865 20 H -0.000000 0.000000 -0.000000 0.000036 0.378609 -0.034962 7 8 9 10 11 12 1 O -0.000078 -0.089859 0.004667 0.001869 0.000369 0.004072 2 C 0.001601 0.328991 -0.020843 -0.019552 -0.021703 -0.001859 3 O -0.040160 -0.105108 0.003730 0.001022 0.002221 -0.041586 4 C 0.387328 -0.003817 0.000009 0.000699 0.000003 0.364681 5 C -0.040052 -0.000000 0.000000 0.000000 -0.000000 -0.000082 6 C 0.359796 0.000017 -0.000000 -0.000002 -0.000000 -0.000339 7 C 5.018336 -0.000207 0.000002 -0.000024 -0.000024 -0.039233 8 C -0.000207 5.329077 0.350271 0.350465 0.359093 0.000054 9 H 0.000002 0.350271 0.526119 -0.024266 -0.021775 0.000057 10 H -0.000024 0.350465 -0.024266 0.541623 -0.025047 -0.000172 11 H -0.000024 0.359093 -0.021775 -0.025047 0.518491 0.000010 12 H -0.039233 0.000054 0.000057 -0.000172 0.000010 0.619211 13 H -0.038582 0.004920 -0.000373 0.003598 0.000103 -0.056509 14 H 0.369795 0.000008 0.000001 0.000015 0.000004 0.006177 15 H 0.372694 0.000013 -0.000000 0.000001 0.000002 -0.007379 16 H -0.039948 -0.000000 0.000000 0.000000 -0.000000 0.004930 17 H -0.040092 -0.000002 0.000000 -0.000003 0.000000 -0.000560 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000004 19 H -0.004322 -0.000000 0.000000 -0.000000 0.000000 0.000005 20 H -0.004422 -0.000000 -0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O -0.000526 0.000003 -0.000012 -0.000000 -0.000000 0.000000 2 C -0.004229 -0.000032 0.000092 -0.000001 0.000003 -0.000000 3 O -0.042335 0.002829 0.002963 -0.000011 -0.000013 0.000000 4 C 0.351555 -0.036950 -0.037187 -0.003753 -0.004039 -0.000125 5 C -0.000075 -0.003228 -0.003127 -0.037329 -0.037613 0.373597 6 C -0.000227 -0.035359 -0.034610 0.377318 0.376102 -0.028083 7 C -0.038582 0.369795 0.372694 -0.039948 -0.040092 0.003915 8 C 0.004920 0.000008 0.000013 -0.000000 -0.000002 0.000000 9 H -0.000373 0.000001 -0.000000 0.000000 0.000000 -0.000000 10 H 0.003598 0.000015 0.000001 0.000000 -0.000003 0.000000 11 H 0.000103 0.000004 0.000002 -0.000000 0.000000 0.000000 12 H -0.056509 0.006177 -0.007379 0.004930 -0.000560 0.000004 13 H 0.653015 -0.007769 0.006392 -0.000635 0.005127 0.000005 14 H -0.007769 0.592155 -0.037819 0.005656 -0.005315 -0.000013 15 H 0.006392 -0.037819 0.578671 -0.005273 0.005563 -0.000012 16 H -0.000635 0.005656 -0.005273 0.603607 -0.040288 -0.002732 17 H 0.005127 -0.005315 0.005563 -0.040288 0.609681 -0.002750 18 H 0.000005 -0.000013 -0.000012 -0.002732 -0.002750 0.571346 19 H 0.000004 -0.000367 0.004409 -0.004465 0.005171 -0.030556 20 H 0.000005 0.004472 -0.000362 0.005145 -0.004487 -0.030761 19 20 1 O 0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000039 0.000036 5 C 0.379154 0.378609 6 C -0.034865 -0.034962 7 C -0.004322 -0.004422 8 C -0.000000 -0.000000 9 H 0.000000 -0.000000 10 H -0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000367 0.004472 15 H 0.004409 -0.000362 16 H -0.004465 0.005145 17 H 0.005171 -0.004487 18 H -0.030556 -0.030761 19 H 0.570357 -0.032163 20 H -0.032163 0.573609 Mulliken charges: 1 1 O -0.401019 2 C 0.570399 3 O -0.474611 4 C -0.030348 5 C -0.440901 6 C -0.259812 7 C -0.266325 8 C -0.523915 9 H 0.182402 10 H 0.169773 11 H 0.188253 12 H 0.148512 13 H 0.126536 14 H 0.145739 15 H 0.154981 16 H 0.137779 17 H 0.133516 18 H 0.146166 19 H 0.147597 20 H 0.145278 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401019 2 C 0.570399 3 O -0.474611 4 C 0.244701 5 C -0.001861 6 C 0.011483 7 C 0.034395 8 C 0.016513 Electronic spatial extent (au): = 1729.5542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8204 Y= 2.6831 Z= 0.5903 Tot= 3.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1216 YY= -51.1497 ZZ= -49.5031 XY= -7.6581 XZ= 1.0092 YZ= 0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1968 YY= -0.2249 ZZ= 1.4217 XY= -7.6581 XZ= 1.0092 YZ= 0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2235 YYY= -0.6632 ZZZ= -1.6070 XYY= 1.5950 XXY= 19.6867 XXZ= -4.2693 XZZ= -6.2979 YZZ= -0.9679 YYZ= -1.2359 XYZ= -1.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.0679 YYYY= -206.2298 ZZZZ= -124.2840 XXXY= -51.8654 XXXZ= 21.5345 YYYX= -0.1997 YYYZ= 0.7657 ZZZX= 2.0607 ZZZY= -3.5886 XXYY= -373.6717 XXZZ= -339.0238 YYZZ= -51.5561 XXYZ= 3.8925 YYXZ= 1.2831 ZZXY= 2.5851 N-N= 3.743030560362D+02 E-N=-1.648271001029D+03 KE= 3.827078196008D+02 B after Tr= 0.003503 0.009765 -0.000266 Rot= 0.999999 -0.000894 0.000390 -0.000253 Ang= -0.12 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,4,D2,0 C,5,B5,4,A4,3,D3,0 C,4,B6,3,A5,6,D4,0 C,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,7,D6,0 H,8,B9,2,A8,9,D7,0 H,8,B10,2,A9,9,D8,0 H,4,B11,3,A10,7,D9,0 H,4,B12,3,A11,7,D10,0 H,7,B13,4,A12,6,D11,0 H,7,B14,4,A13,6,D12,0 H,6,B15,5,A14,7,D13,0 H,6,B16,5,A15,7,D14,0 H,5,B17,6,A16,17,D15,0 H,5,B18,6,A17,18,D16,0 H,5,B19,6,A18,18,D17,0 Variables: B1=1.20360806 B2=1.38039214 B3=1.43733066 B4=6.94311469 B5=1.53215998 B6=1.52161163 B7=1.5122777 B8=1.09095009 B9=1.09540083 B10=1.09623168 B11=1.0987704 B12=1.10098473 B13=1.09788967 B14=1.09731136 B15=1.0990158 B16=1.09930794 B17=1.09561315 B18=1.09656286 B19=1.09668617 A1=121.34938441 A2=116.87091315 A3=49.18202602 A4=21.16090129 A5=108.14165861 A6=124.78662642 A7=110.26476945 A8=111.15260034 A9=108.90569629 A10=109.16646426 A11=110.19306427 A12=108.66290446 A13=108.44424298 A14=109.39949503 A15=109.38706405 A16=111.26220064 A17=111.13877365 A18=111.17438314 D1=-100.14616707 D2=-14.36540784 D3=-179.51230501 D4=0.50078161 D5=175.13803202 D6=-158.28602758 D7=122.11588037 D8=-120.30314725 D9=-120.66126777 D10=120.90995206 D11=-122.24475301 D12=122.14527753 D13=122.00510366 D14=-122.10084166 D15=57.95019743 D16=120.08461893 D17=-120.10551449 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-2020 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C6H12O2 n-butyl acetate (260°)\\0,1\O,-0.0007076297,-0.01201 68298,0.0011264151\C,-0.00142811,-0.0037049109,1.2047055556\O,1.177009 2551,-0.0010355537,1.9235662635\C,1.6115338441,-1.2602737403,2.4634060 457\C,4.8066936832,-2.0953901844,4.5569237899\C,3.4862573753,-2.321338 3018,3.8133448707\C,2.9209238015,-1.0317115031,3.2040538662\C,-1.23927 51058,0.1099217193,2.0659881072\H,-2.1364805074,0.0314458521,1.4503290 308\H,-1.2521485056,-0.6617419939,2.8433376833\H,-1.2280324438,1.07920 52411,2.5779323854\H,1.747370291,-1.977302761,1.6419961414\H,0.8478653 135,-1.6652585518,3.1452894993\H,2.7537686062,-0.2842997689,3.99069009 87\H,3.6444326006,-0.5957364361,2.5036589982\H,3.6374141572,-3.0655251 45,3.0188807174\H,2.7487194019,-2.755732725,4.503139889\H,5.188891201, -3.0304964473,4.9810340456\H,5.5750823696,-1.694137612,3.8853396142\H, 4.6806830853,-1.3817751087,5.3800856273\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-386.313954\RMSD=5.283e-09\RMSF=3.694e-06\Dipole=-0.0859275,- 0.5067959,1.1903908\Quadrupole=4.0904091,1.1762467,-5.2666558,-0.92484 42,-2.5809915,1.8723037\PG=C01 [X(C6H12O2)]\\@ The archive entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 16 minutes 24.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 23.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:36:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/514260/Gau-24352.chk" --------------------------------- C6H12O2 n-butyl acetate (260°) --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0007076297,-0.0120168298,0.0011264151 C,0,-0.00142811,-0.0037049109,1.2047055556 O,0,1.1770092551,-0.0010355537,1.9235662635 C,0,1.6115338441,-1.2602737403,2.4634060457 C,0,4.8066936832,-2.0953901844,4.5569237899 C,0,3.4862573753,-2.3213383018,3.8133448707 C,0,2.9209238015,-1.0317115031,3.2040538662 C,0,-1.2392751058,0.1099217193,2.0659881072 H,0,-2.1364805074,0.0314458521,1.4503290308 H,0,-1.2521485056,-0.6617419939,2.8433376833 H,0,-1.2280324438,1.0792052411,2.5779323854 H,0,1.747370291,-1.977302761,1.6419961414 H,0,0.8478653135,-1.6652585518,3.1452894993 H,0,2.7537686062,-0.2842997689,3.9906900987 H,0,3.6444326006,-0.5957364361,2.5036589982 H,0,3.6374141572,-3.065525145,3.0188807174 H,0,2.7487194019,-2.755732725,4.503139889 H,0,5.188891201,-3.0304964473,4.9810340456 H,0,5.5750823696,-1.694137612,3.8853396142 H,0,4.6806830853,-1.3817751087,5.3800856273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3804 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5123 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4373 calculate D2E/DX2 analytically ! ! R5 R(4,7) 1.5216 calculate D2E/DX2 analytically ! ! R6 R(4,12) 1.0988 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.101 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5322 calculate D2E/DX2 analytically ! ! R9 R(5,18) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(5,19) 1.0966 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5343 calculate D2E/DX2 analytically ! ! R13 R(6,16) 1.099 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.0993 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0979 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.091 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 121.3494 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 124.7866 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 113.706 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 116.8709 calculate D2E/DX2 analytically ! ! A5 A(3,4,7) 108.1417 calculate D2E/DX2 analytically ! ! A6 A(3,4,12) 109.1665 calculate D2E/DX2 analytically ! ! A7 A(3,4,13) 110.1931 calculate D2E/DX2 analytically ! ! A8 A(7,4,12) 110.8255 calculate D2E/DX2 analytically ! ! A9 A(7,4,13) 110.5283 calculate D2E/DX2 analytically ! ! A10 A(12,4,13) 107.9814 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 111.2622 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 111.1388 calculate D2E/DX2 analytically ! ! A13 A(6,5,20) 111.1744 calculate D2E/DX2 analytically ! ! A14 A(18,5,19) 107.7548 calculate D2E/DX2 analytically ! ! A15 A(18,5,20) 107.7524 calculate D2E/DX2 analytically ! ! A16 A(19,5,20) 107.5841 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 112.7261 calculate D2E/DX2 analytically ! ! A18 A(5,6,16) 109.3995 calculate D2E/DX2 analytically ! ! A19 A(5,6,17) 109.3871 calculate D2E/DX2 analytically ! ! A20 A(7,6,16) 109.4372 calculate D2E/DX2 analytically ! ! A21 A(7,6,17) 109.519 calculate D2E/DX2 analytically ! ! A22 A(16,6,17) 106.1588 calculate D2E/DX2 analytically ! ! A23 A(4,7,6) 112.5892 calculate D2E/DX2 analytically ! ! A24 A(4,7,14) 108.6629 calculate D2E/DX2 analytically ! ! A25 A(4,7,15) 108.4442 calculate D2E/DX2 analytically ! ! A26 A(6,7,14) 110.1076 calculate D2E/DX2 analytically ! ! A27 A(6,7,15) 110.1504 calculate D2E/DX2 analytically ! ! A28 A(14,7,15) 106.6926 calculate D2E/DX2 analytically ! ! A29 A(2,8,9) 110.2648 calculate D2E/DX2 analytically ! ! A30 A(2,8,10) 111.1526 calculate D2E/DX2 analytically ! ! A31 A(2,8,11) 108.9057 calculate D2E/DX2 analytically ! ! A32 A(9,8,10) 109.8853 calculate D2E/DX2 analytically ! ! A33 A(9,8,11) 109.608 calculate D2E/DX2 analytically ! ! A34 A(10,8,11) 106.9532 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -100.1462 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,4) 84.2138 calculate D2E/DX2 analytically ! ! D3 D(1,2,8,9) 8.5276 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,10) 130.6434 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,11) -111.7756 calculate D2E/DX2 analytically ! ! D6 D(3,2,8,9) -176.0066 calculate D2E/DX2 analytically ! ! D7 D(3,2,8,10) -53.8907 calculate D2E/DX2 analytically ! ! D8 D(3,2,8,11) 63.6903 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) 179.7038 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) 59.0426 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,13) -59.3862 calculate D2E/DX2 analytically ! ! D12 D(3,4,7,6) -179.4467 calculate D2E/DX2 analytically ! ! D13 D(3,4,7,14) 58.3085 calculate D2E/DX2 analytically ! ! D14 D(3,4,7,15) -57.3015 calculate D2E/DX2 analytically ! ! D15 D(12,4,7,6) -59.8252 calculate D2E/DX2 analytically ! ! D16 D(12,4,7,14) 177.93 calculate D2E/DX2 analytically ! ! D17 D(12,4,7,15) 62.3201 calculate D2E/DX2 analytically ! ! D18 D(13,4,7,6) 59.852 calculate D2E/DX2 analytically ! ! D19 D(13,4,7,14) -62.3928 calculate D2E/DX2 analytically ! ! D20 D(13,4,7,15) -178.0027 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,7) -179.949 calculate D2E/DX2 analytically ! ! D22 D(18,5,6,16) -57.9439 calculate D2E/DX2 analytically ! ! D23 D(18,5,6,17) 57.9502 calculate D2E/DX2 analytically ! ! D24 D(19,5,6,7) -59.8643 calculate D2E/DX2 analytically ! ! D25 D(19,5,6,16) 62.1408 calculate D2E/DX2 analytically ! ! D26 D(19,5,6,17) 178.0348 calculate D2E/DX2 analytically ! ! D27 D(20,5,6,7) 59.9455 calculate D2E/DX2 analytically ! ! D28 D(20,5,6,16) -178.0494 calculate D2E/DX2 analytically ! ! D29 D(20,5,6,17) -62.1553 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,4) 179.8542 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,14) -58.7198 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,15) 58.6777 calculate D2E/DX2 analytically ! ! D33 D(16,6,7,4) 57.8704 calculate D2E/DX2 analytically ! ! D34 D(16,6,7,14) 179.2963 calculate D2E/DX2 analytically ! ! D35 D(16,6,7,15) -63.3061 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,4) -58.1194 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,14) 63.3066 calculate D2E/DX2 analytically ! ! D38 D(17,6,7,15) -179.2959 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 8 0 -0.000708 -0.012017 0.001126 2 6 0 -0.001428 -0.003705 1.204706 3 8 0 1.177009 -0.001036 1.923566 4 6 0 1.611534 -1.260274 2.463406 5 6 0 4.806694 -2.095390 4.556924 6 6 0 3.486257 -2.321338 3.813345 7 6 0 2.920924 -1.031712 3.204054 8 6 0 -1.239275 0.109922 2.065988 9 1 0 -2.136481 0.031446 1.450329 10 1 0 -1.252149 -0.661742 2.843338 11 1 0 -1.228032 1.079205 2.577932 12 1 0 1.747370 -1.977303 1.641996 13 1 0 0.847865 -1.665259 3.145289 14 1 0 2.753769 -0.284300 3.990690 15 1 0 3.644433 -0.595736 2.503659 16 1 0 3.637414 -3.065525 3.018881 17 1 0 2.748719 -2.755733 4.503140 18 1 0 5.188891 -3.030496 4.981034 19 1 0 5.575082 -1.694138 3.885340 20 1 0 4.680683 -1.381775 5.380086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203608 0.000000 3 O 2.254532 1.380392 0.000000 4 C 3.196919 2.401029 1.437331 0.000000 5 C 6.943115 6.223387 4.949293 3.910151 0.000000 6 C 5.659055 4.933596 3.779907 2.542200 1.532160 7 C 4.453589 3.687049 2.396493 1.521612 2.552998 8 C 2.410928 1.512278 2.423020 3.187866 6.900862 9 H 2.581396 2.149422 3.347271 4.091757 7.898230 10 H 3.172761 2.163892 2.680172 2.950130 6.457654 11 H 3.055654 2.136119 2.716494 3.680953 7.100168 12 H 3.100093 2.672940 2.076108 1.098770 4.227317 13 H 3.652266 2.692197 2.090594 1.100985 4.224932 14 H 4.855708 3.928301 2.615226 2.142387 2.795563 15 H 4.459871 3.915365 2.603527 2.139137 2.795659 16 H 5.627316 5.089906 4.079755 2.769779 2.161933 17 H 5.946045 5.100651 4.088133 2.773103 2.161991 18 H 7.800169 7.096586 5.883956 4.719070 1.095613 19 H 7.000434 6.414112 5.104723 4.233184 1.096563 20 H 7.261189 6.423009 5.111722 4.235736 1.096686 6 7 8 9 10 6 C 0.000000 7 C 1.534267 0.000000 8 C 5.594188 4.461589 0.000000 9 H 6.537172 5.457398 1.090950 0.000000 10 H 5.113479 4.204941 1.095401 1.789700 0.000000 11 H 5.942598 4.697003 1.096232 1.787335 1.761227 12 H 2.803006 2.170575 3.668287 4.376769 3.488701 13 H 2.799616 2.168503 2.944879 3.828579 2.346972 14 H 2.171985 1.097890 4.450201 5.519752 4.184047 15 H 2.172095 1.097311 4.953798 5.909469 4.908793 16 H 1.099016 2.164266 5.896912 6.737169 5.451313 17 H 1.099308 2.165532 5.482316 6.399468 4.811100 18 H 2.182972 3.506633 7.725351 8.689214 7.188027 19 H 2.182144 2.819134 7.280119 8.268925 6.983029 20 H 2.182684 2.820357 6.946532 7.994617 6.492459 11 12 13 14 15 11 H 0.000000 12 H 4.367063 0.000000 13 H 3.487596 1.779430 0.000000 14 H 4.439569 3.065201 2.500843 0.000000 15 H 5.152850 2.500007 3.062084 1.761118 0.000000 16 H 6.406699 2.579206 3.123829 3.075786 2.522966 17 H 5.850447 3.129664 2.578010 2.524007 3.076656 18 H 7.990085 4.909425 4.906968 3.801605 3.801420 19 H 7.462112 4.445689 4.784881 3.155717 2.615900 20 H 6.987232 4.788767 4.445803 2.616844 3.156818 16 17 18 19 20 16 H 0.000000 17 H 1.757491 0.000000 18 H 2.501670 2.501663 0.000000 19 H 2.527056 3.081719 1.770747 0.000000 20 H 3.081998 2.527702 1.770819 1.769685 0.000000 Stoichiometry C6H12O2 Framework group C1[X(C6H12O2)] 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 8 0 -2.855132 -1.191601 0.213761 2 6 0 -2.249291 -0.188737 -0.061726 3 8 0 -0.961268 -0.240570 -0.555480 4 6 0 0.102791 0.010106 0.377719 5 6 0 3.968995 0.017215 -0.206830 6 6 0 2.636725 0.134096 0.540772 7 6 0 1.423973 -0.103203 -0.368566 8 6 0 -2.825445 1.208588 -0.011594 9 1 0 -3.813394 1.193583 0.450904 10 1 0 -2.166426 1.888350 0.539333 11 1 0 -2.903539 1.597464 -1.033553 12 1 0 0.049575 -0.725982 1.191746 13 1 0 -0.006798 1.012978 0.818633 14 1 0 1.424150 0.620220 -1.194411 15 1 0 1.481599 -1.100330 -0.823001 16 1 0 2.618875 -0.587120 1.369846 17 1 0 2.562155 1.130086 1.000035 18 1 0 4.817643 0.189853 0.464260 19 1 0 4.088836 -0.979562 -0.647879 20 1 0 4.032030 0.749447 -1.020822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4022477 0.6986919 0.6690632 Standard basis: 6-31G(d) (6D, 7F) There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.3030560362 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 3.39D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Initial guess from the checkpoint file: "/scratch/webmo-13362/514260/Gau-24352.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -386.313954039 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 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. Keep R1 ints in memory in canonical form, NReq=66152330. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.69D-15 1.59D-09 XBig12= 4.49D+01 1.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.69D-15 1.59D-09 XBig12= 4.86D+00 6.88D-01. 60 vectors produced by pass 2 Test12= 5.69D-15 1.59D-09 XBig12= 4.48D-02 2.57D-02. 60 vectors produced by pass 3 Test12= 5.69D-15 1.59D-09 XBig12= 1.39D-04 1.59D-03. 60 vectors produced by pass 4 Test12= 5.69D-15 1.59D-09 XBig12= 1.28D-07 4.74D-05. 27 vectors produced by pass 5 Test12= 5.69D-15 1.59D-09 XBig12= 6.30D-11 9.12D-07. 3 vectors produced by pass 6 Test12= 5.69D-15 1.59D-09 XBig12= 3.62D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 330 with 63 vectors. Isotropic polarizability for W= 0.000000 69.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16498 -19.14225 -10.31815 -10.24809 -10.19881 Alpha occ. eigenvalues -- -10.19142 -10.18892 -10.18010 -1.08513 -1.01300 Alpha occ. eigenvalues -- -0.80465 -0.75430 -0.72797 -0.64584 -0.59077 Alpha occ. eigenvalues -- -0.56176 -0.49777 -0.48960 -0.47082 -0.45683 Alpha occ. eigenvalues -- -0.43258 -0.42788 -0.41646 -0.40280 -0.38347 Alpha occ. eigenvalues -- -0.37032 -0.34720 -0.34398 -0.33532 -0.33414 Alpha occ. eigenvalues -- -0.28304 -0.26621 Alpha virt. eigenvalues -- -0.00629 0.08069 0.08799 0.11827 0.12023 Alpha virt. eigenvalues -- 0.13900 0.14445 0.15166 0.15907 0.17259 Alpha virt. eigenvalues -- 0.18147 0.18771 0.19501 0.20708 0.21616 Alpha virt. eigenvalues -- 0.23981 0.25395 0.27363 0.32014 0.34968 Alpha virt. eigenvalues -- 0.48217 0.50532 0.52054 0.54268 0.54541 Alpha virt. eigenvalues -- 0.55858 0.57002 0.58163 0.60034 0.62168 Alpha virt. eigenvalues -- 0.62606 0.66731 0.68462 0.68838 0.70225 Alpha virt. eigenvalues -- 0.74376 0.79843 0.81434 0.82971 0.83882 Alpha virt. eigenvalues -- 0.85383 0.85821 0.89530 0.89852 0.90450 Alpha virt. eigenvalues -- 0.91324 0.91825 0.93445 0.94353 0.96770 Alpha virt. eigenvalues -- 0.98168 0.99233 1.03412 1.05635 1.08797 Alpha virt. eigenvalues -- 1.13032 1.17618 1.19924 1.31373 1.36823 Alpha virt. eigenvalues -- 1.38391 1.39967 1.43571 1.44536 1.51439 Alpha virt. eigenvalues -- 1.57140 1.61724 1.68766 1.75055 1.77025 Alpha virt. eigenvalues -- 1.77569 1.80220 1.82811 1.86779 1.87279 Alpha virt. eigenvalues -- 1.90860 1.91277 1.93640 1.94196 1.99493 Alpha virt. eigenvalues -- 2.00483 2.01776 2.06369 2.08126 2.13176 Alpha virt. eigenvalues -- 2.18153 2.20419 2.25580 2.26357 2.29725 Alpha virt. eigenvalues -- 2.34558 2.38973 2.39398 2.41195 2.49478 Alpha virt. eigenvalues -- 2.55570 2.62747 2.63699 2.70055 2.77476 Alpha virt. eigenvalues -- 2.89124 2.94520 2.96983 3.07729 3.92954 Alpha virt. eigenvalues -- 4.09550 4.13211 4.19359 4.25997 4.36855 Alpha virt. eigenvalues -- 4.46516 4.53024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.953536 0.609346 -0.080912 -0.001459 -0.000000 0.000002 2 C 0.609346 4.333467 0.235063 -0.010707 0.000000 -0.000034 3 O -0.080912 0.235063 8.317769 0.216859 -0.000038 0.002319 4 C -0.001459 -0.010707 0.216859 4.839165 0.003303 -0.035293 5 C -0.000000 0.000000 -0.000038 0.003303 5.052247 0.375535 6 C 0.000002 -0.000034 0.002319 -0.035293 0.375535 4.972498 7 C -0.000078 0.001601 -0.040160 0.387328 -0.040052 0.359796 8 C -0.089859 0.328991 -0.105108 -0.003817 -0.000000 0.000017 9 H 0.004667 -0.020843 0.003730 0.000009 0.000000 -0.000000 10 H 0.001869 -0.019552 0.001022 0.000699 0.000000 -0.000002 11 H 0.000369 -0.021703 0.002221 0.000003 -0.000000 -0.000000 12 H 0.004072 -0.001859 -0.041586 0.364681 -0.000082 -0.000339 13 H -0.000526 -0.004229 -0.042335 0.351555 -0.000075 -0.000227 14 H 0.000003 -0.000032 0.002829 -0.036950 -0.003228 -0.035359 15 H -0.000012 0.000092 0.002963 -0.037187 -0.003127 -0.034610 16 H -0.000000 -0.000001 -0.000011 -0.003753 -0.037329 0.377318 17 H -0.000000 0.000003 -0.000013 -0.004039 -0.037613 0.376102 18 H 0.000000 -0.000000 0.000000 -0.000125 0.373597 -0.028083 19 H 0.000000 0.000000 -0.000000 0.000039 0.379154 -0.034865 20 H -0.000000 0.000000 -0.000000 0.000036 0.378609 -0.034962 7 8 9 10 11 12 1 O -0.000078 -0.089859 0.004667 0.001869 0.000369 0.004072 2 C 0.001601 0.328991 -0.020843 -0.019552 -0.021703 -0.001859 3 O -0.040160 -0.105108 0.003730 0.001022 0.002221 -0.041586 4 C 0.387328 -0.003817 0.000009 0.000699 0.000003 0.364681 5 C -0.040052 -0.000000 0.000000 0.000000 -0.000000 -0.000082 6 C 0.359796 0.000017 -0.000000 -0.000002 -0.000000 -0.000339 7 C 5.018337 -0.000207 0.000002 -0.000024 -0.000024 -0.039233 8 C -0.000207 5.329077 0.350271 0.350465 0.359093 0.000054 9 H 0.000002 0.350271 0.526119 -0.024266 -0.021775 0.000057 10 H -0.000024 0.350465 -0.024266 0.541624 -0.025047 -0.000172 11 H -0.000024 0.359093 -0.021775 -0.025047 0.518491 0.000010 12 H -0.039233 0.000054 0.000057 -0.000172 0.000010 0.619211 13 H -0.038582 0.004920 -0.000373 0.003598 0.000103 -0.056510 14 H 0.369795 0.000008 0.000001 0.000015 0.000004 0.006177 15 H 0.372694 0.000013 -0.000000 0.000001 0.000002 -0.007379 16 H -0.039948 -0.000000 0.000000 0.000000 -0.000000 0.004930 17 H -0.040092 -0.000002 0.000000 -0.000003 0.000000 -0.000560 18 H 0.003915 0.000000 -0.000000 0.000000 0.000000 0.000004 19 H -0.004322 -0.000000 0.000000 -0.000000 0.000000 0.000005 20 H -0.004422 -0.000000 -0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O -0.000526 0.000003 -0.000012 -0.000000 -0.000000 0.000000 2 C -0.004229 -0.000032 0.000092 -0.000001 0.000003 -0.000000 3 O -0.042335 0.002829 0.002963 -0.000011 -0.000013 0.000000 4 C 0.351555 -0.036950 -0.037187 -0.003753 -0.004039 -0.000125 5 C -0.000075 -0.003228 -0.003127 -0.037329 -0.037613 0.373597 6 C -0.000227 -0.035359 -0.034610 0.377318 0.376102 -0.028083 7 C -0.038582 0.369795 0.372694 -0.039948 -0.040092 0.003915 8 C 0.004920 0.000008 0.000013 -0.000000 -0.000002 0.000000 9 H -0.000373 0.000001 -0.000000 0.000000 0.000000 -0.000000 10 H 0.003598 0.000015 0.000001 0.000000 -0.000003 0.000000 11 H 0.000103 0.000004 0.000002 -0.000000 0.000000 0.000000 12 H -0.056510 0.006177 -0.007379 0.004930 -0.000560 0.000004 13 H 0.653016 -0.007769 0.006392 -0.000635 0.005127 0.000005 14 H -0.007769 0.592154 -0.037819 0.005656 -0.005315 -0.000013 15 H 0.006392 -0.037819 0.578671 -0.005273 0.005563 -0.000012 16 H -0.000635 0.005656 -0.005273 0.603607 -0.040288 -0.002732 17 H 0.005127 -0.005315 0.005563 -0.040288 0.609681 -0.002750 18 H 0.000005 -0.000013 -0.000012 -0.002732 -0.002750 0.571346 19 H 0.000004 -0.000367 0.004409 -0.004465 0.005171 -0.030555 20 H 0.000005 0.004472 -0.000362 0.005145 -0.004487 -0.030761 19 20 1 O 0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000039 0.000036 5 C 0.379154 0.378609 6 C -0.034865 -0.034962 7 C -0.004322 -0.004422 8 C -0.000000 -0.000000 9 H 0.000000 -0.000000 10 H -0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000005 0.000004 13 H 0.000004 0.000005 14 H -0.000367 0.004472 15 H 0.004409 -0.000362 16 H -0.004465 0.005145 17 H 0.005171 -0.004487 18 H -0.030555 -0.030761 19 H 0.570357 -0.032163 20 H -0.032163 0.573609 Mulliken charges: 1 1 O -0.401019 2 C 0.570399 3 O -0.474611 4 C -0.030348 5 C -0.440901 6 C -0.259812 7 C -0.266326 8 C -0.523915 9 H 0.182402 10 H 0.169772 11 H 0.188253 12 H 0.148512 13 H 0.126536 14 H 0.145739 15 H 0.154981 16 H 0.137779 17 H 0.133516 18 H 0.146166 19 H 0.147597 20 H 0.145278 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.401019 2 C 0.570399 3 O -0.474611 4 C 0.244701 5 C -0.001861 6 C 0.011483 7 C 0.034395 8 C 0.016513 APT charges: 1 1 O -0.695208 2 C 1.218741 3 O -0.999940 4 C 0.623135 5 C 0.095132 6 C 0.135180 7 C 0.071744 8 C -0.096792 9 H 0.010070 10 H 0.021973 11 H 0.027285 12 H -0.067356 13 H -0.079236 14 H -0.034844 15 H -0.028411 16 H -0.052397 17 H -0.055522 18 H -0.039896 19 H -0.025945 20 H -0.027711 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.695208 2 C 1.218741 3 O -0.999940 4 C 0.476543 5 C 0.001579 6 C 0.027260 7 C 0.008489 8 C -0.037464 Electronic spatial extent (au): = 1729.5542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8204 Y= 2.6831 Z= 0.5903 Tot= 3.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1216 YY= -51.1497 ZZ= -49.5031 XY= -7.6581 XZ= 1.0092 YZ= 0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1968 YY= -0.2249 ZZ= 1.4217 XY= -7.6581 XZ= 1.0092 YZ= 0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2235 YYY= -0.6632 ZZZ= -1.6070 XYY= 1.5950 XXY= 19.6867 XXZ= -4.2693 XZZ= -6.2979 YZZ= -0.9679 YYZ= -1.2359 XYZ= -1.0390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1980.0678 YYYY= -206.2298 ZZZZ= -124.2840 XXXY= -51.8654 XXXZ= 21.5345 YYYX= -0.1997 YYYZ= 0.7657 ZZZX= 2.0607 ZZZY= -3.5886 XXYY= -373.6717 XXZZ= -339.0238 YYZZ= -51.5561 XXYZ= 3.8925 YYXZ= 1.2831 ZZXY= 2.5851 N-N= 3.743030560362D+02 E-N=-1.648271000246D+03 KE= 3.827078191391D+02 Exact polarizability: 87.086 1.364 64.925 -1.086 -1.362 57.501 Approx polarizability: 97.525 7.951 96.803 -2.460 -3.324 83.871 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -112.0928 -3.9161 -1.8481 -0.0008 -0.0002 0.0005 Low frequencies --- 3.4966 35.4716 91.9050 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.7088955 12.4961201 10.5293224 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 -- -112.0927 35.4702 91.9046 Red. masses -- 3.8819 2.8888 1.9452 Frc consts -- 0.0287 0.0021 0.0097 IR Inten -- 5.1027 1.2799 1.1449 Atom AN X Y Z X Y Z X Y Z 1 8 0.18 -0.00 0.19 -0.12 0.09 0.04 0.00 -0.02 0.03 2 6 0.00 0.05 -0.01 -0.01 0.01 0.00 -0.00 -0.03 0.01 3 8 -0.01 0.23 -0.09 0.00 -0.14 0.04 0.01 -0.04 0.05 4 6 -0.01 -0.18 0.02 0.00 -0.19 0.04 0.00 0.14 0.01 5 6 -0.01 0.00 0.01 -0.01 0.20 -0.04 0.00 -0.05 -0.03 6 6 -0.01 -0.08 0.02 -0.00 -0.06 0.01 0.03 -0.12 0.03 7 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.16 -0.01 8 6 -0.15 -0.02 -0.14 0.13 0.07 -0.09 -0.04 -0.04 -0.08 9 1 -0.17 -0.08 -0.18 0.13 0.20 -0.08 -0.01 -0.02 -0.04 10 1 -0.22 0.05 -0.12 0.20 0.05 -0.15 -0.03 0.04 -0.18 11 1 -0.11 -0.06 -0.15 0.15 0.00 -0.12 -0.10 -0.14 -0.12 12 1 -0.08 -0.44 -0.23 0.06 -0.29 -0.04 0.07 0.21 0.08 13 1 0.04 -0.31 0.34 -0.05 -0.25 0.17 -0.07 0.17 -0.07 14 1 -0.05 0.14 0.12 -0.06 0.11 0.11 0.07 0.29 0.11 15 1 0.04 0.08 -0.17 0.05 0.07 -0.14 -0.11 0.23 -0.16 16 1 -0.00 -0.16 -0.04 0.09 -0.20 -0.11 -0.01 -0.32 -0.15 17 1 -0.02 -0.12 0.11 -0.08 -0.14 0.19 0.11 -0.23 0.26 18 1 -0.01 -0.03 0.02 -0.01 0.15 -0.03 0.03 -0.33 0.00 19 1 0.01 0.04 -0.06 0.07 0.29 -0.23 -0.11 0.06 -0.32 20 1 -0.02 0.06 0.06 -0.10 0.35 0.09 0.06 0.18 0.18 4 5 6 A A A Frequencies -- 105.5036 115.9468 127.6611 Red. masses -- 2.4357 2.1001 1.2216 Frc consts -- 0.0160 0.0166 0.0117 IR Inten -- 0.4105 0.0678 0.5059 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.10 -0.03 -0.00 -0.02 -0.00 0.00 0.06 2 6 0.01 -0.01 0.03 -0.00 -0.02 0.00 -0.00 -0.01 0.00 3 8 -0.04 -0.05 -0.11 0.01 -0.04 0.03 -0.01 -0.04 -0.02 4 6 -0.01 0.00 -0.16 0.00 -0.11 0.05 -0.00 0.01 -0.05 5 6 0.02 0.01 0.17 -0.00 -0.14 0.00 0.01 -0.01 0.05 6 6 -0.07 -0.01 -0.01 0.01 0.14 -0.03 -0.02 0.00 -0.01 7 6 0.01 0.04 -0.13 -0.01 0.19 -0.02 -0.00 0.04 -0.05 8 6 0.06 0.01 0.09 0.03 -0.00 -0.02 0.03 0.00 0.01 9 1 0.23 0.08 0.45 0.05 0.04 0.03 -0.18 -0.05 -0.44 10 1 0.27 0.08 -0.25 0.08 0.01 -0.09 -0.20 -0.17 0.50 11 1 -0.33 -0.13 0.07 -0.02 -0.05 -0.03 0.56 0.26 0.07 12 1 0.03 0.02 -0.14 0.11 -0.29 -0.10 0.03 0.02 -0.04 13 1 -0.03 0.00 -0.17 -0.10 -0.21 0.27 -0.02 0.01 -0.06 14 1 0.07 0.08 -0.09 -0.12 0.35 0.12 0.01 0.07 -0.03 15 1 0.04 0.06 -0.17 0.08 0.29 -0.21 0.01 0.06 -0.09 16 1 -0.18 -0.04 -0.03 -0.10 0.23 0.05 -0.07 -0.02 -0.03 17 1 -0.12 -0.03 0.03 0.13 0.19 -0.13 -0.02 -0.01 0.01 18 1 -0.07 -0.03 0.30 0.02 -0.12 -0.02 -0.02 -0.05 0.09 19 1 0.07 0.03 0.14 -0.12 -0.24 0.18 0.00 0.00 0.02 20 1 0.15 0.04 0.21 0.09 -0.30 -0.13 0.06 0.01 0.07 7 8 9 A A A Frequencies -- 226.2173 250.7853 332.3097 Red. masses -- 3.6515 1.1208 3.9549 Frc consts -- 0.1101 0.0415 0.2573 IR Inten -- 0.8511 0.0402 0.9275 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 0.02 -0.05 0.00 -0.00 0.00 -0.12 0.07 0.08 2 6 -0.09 0.02 0.07 0.00 -0.00 -0.00 -0.07 0.01 -0.07 3 8 -0.05 0.03 0.16 0.00 -0.01 -0.00 -0.07 -0.09 -0.17 4 6 0.11 -0.03 0.00 -0.00 0.03 -0.01 -0.06 -0.03 -0.10 5 6 0.22 0.03 0.10 -0.01 0.01 -0.01 0.13 -0.01 -0.07 6 6 0.08 -0.03 -0.12 -0.00 -0.08 0.02 0.21 0.04 0.14 7 6 0.07 -0.04 -0.14 -0.00 0.04 -0.01 0.14 0.04 0.14 8 6 -0.19 -0.01 -0.03 0.01 -0.00 -0.00 -0.14 -0.01 0.06 9 1 -0.22 -0.08 -0.10 0.01 0.00 -0.00 -0.11 -0.18 0.11 10 1 -0.28 0.09 -0.04 0.01 -0.00 0.00 -0.19 -0.02 0.13 11 1 -0.18 -0.09 -0.07 0.01 -0.00 -0.00 -0.23 0.12 0.12 12 1 0.21 -0.06 -0.02 0.01 0.04 0.00 -0.14 -0.02 -0.09 13 1 0.20 -0.05 0.05 -0.02 0.03 -0.02 -0.18 -0.03 -0.13 14 1 0.03 -0.02 -0.13 0.04 0.13 0.07 0.23 0.04 0.14 15 1 0.05 -0.03 -0.16 -0.05 0.09 -0.11 0.24 0.05 0.13 16 1 0.02 -0.03 -0.12 0.01 -0.17 -0.05 0.29 0.03 0.13 17 1 0.01 -0.04 -0.12 -0.00 -0.13 0.12 0.30 0.04 0.14 18 1 0.06 0.14 0.28 -0.02 0.57 -0.13 0.24 -0.04 -0.21 19 1 0.40 0.02 0.18 0.28 -0.13 0.41 0.02 -0.02 -0.08 20 1 0.33 -0.00 0.08 -0.29 -0.31 -0.32 0.02 -0.02 -0.09 10 11 12 A A A Frequencies -- 409.8791 447.8244 597.4695 Red. masses -- 2.9200 3.1182 5.3377 Frc consts -- 0.2890 0.3684 1.1226 IR Inten -- 0.4227 2.9492 18.6808 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.10 0.03 -0.09 -0.13 -0.01 0.26 -0.13 -0.13 2 6 -0.09 -0.07 -0.02 -0.11 -0.07 0.12 -0.02 0.12 0.20 3 8 -0.08 0.09 -0.05 -0.10 0.16 0.03 -0.14 -0.18 0.05 4 6 -0.16 0.05 0.08 0.08 0.01 -0.12 -0.11 -0.06 -0.10 5 6 0.19 0.01 0.00 -0.07 -0.01 -0.02 0.04 -0.00 -0.01 6 6 0.08 -0.02 -0.10 0.03 0.03 0.13 0.04 0.01 0.04 7 6 -0.11 0.02 0.08 0.14 -0.01 -0.04 -0.01 0.00 0.02 8 6 0.13 0.01 -0.02 0.10 -0.00 -0.04 -0.09 0.28 0.01 9 1 0.14 0.31 0.02 0.06 0.40 -0.11 -0.19 0.44 -0.19 10 1 0.35 -0.16 -0.07 0.28 -0.09 -0.15 -0.20 0.48 -0.10 11 1 0.22 0.01 -0.03 0.31 -0.18 -0.13 0.09 -0.07 -0.14 12 1 -0.26 0.02 0.05 0.11 -0.03 -0.16 -0.06 0.00 -0.03 13 1 -0.18 0.04 0.09 0.20 -0.01 -0.04 -0.17 -0.04 -0.16 14 1 -0.19 -0.01 0.06 0.29 -0.01 -0.04 0.04 0.02 0.03 15 1 -0.22 0.01 0.08 0.26 -0.01 -0.01 0.08 0.02 -0.01 16 1 0.13 -0.01 -0.09 0.02 0.02 0.12 0.07 0.01 0.04 17 1 0.13 -0.02 -0.08 0.02 0.04 0.11 0.07 0.01 0.04 18 1 0.05 0.04 0.18 0.08 -0.04 -0.20 0.07 -0.01 -0.04 19 1 0.34 0.01 0.03 -0.21 -0.01 -0.05 0.02 -0.00 -0.02 20 1 0.33 0.02 0.03 -0.22 -0.02 -0.04 0.03 -0.01 -0.02 13 14 15 A A A Frequencies -- 620.4051 754.0942 822.9145 Red. masses -- 2.5764 1.0718 1.1359 Frc consts -- 0.5843 0.3591 0.4532 IR Inten -- 3.8459 2.8843 0.3954 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.07 -0.06 0.00 -0.00 0.00 -0.00 -0.01 0.00 2 6 0.15 0.01 0.25 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 8 0.02 0.04 -0.10 0.00 -0.00 0.00 0.01 -0.02 -0.00 4 6 -0.06 0.00 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.01 5 6 0.02 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.03 0.01 6 6 -0.00 -0.01 -0.02 -0.00 0.06 -0.01 0.00 -0.06 0.01 7 6 -0.04 0.00 0.04 -0.00 0.04 -0.01 -0.00 0.06 -0.01 8 6 0.05 -0.11 0.03 -0.00 0.00 -0.00 -0.00 0.02 -0.00 9 1 -0.09 -0.21 -0.29 0.00 0.00 0.00 -0.00 0.01 0.00 10 1 -0.29 0.34 -0.13 -0.00 0.00 0.00 -0.01 0.02 0.00 11 1 0.21 -0.62 -0.18 -0.00 0.01 0.00 -0.01 0.02 0.00 12 1 -0.12 -0.04 -0.07 0.09 -0.10 -0.09 0.22 -0.22 -0.24 13 1 -0.11 -0.02 0.02 -0.09 -0.06 0.13 -0.21 -0.12 0.33 14 1 -0.05 -0.02 0.02 -0.06 -0.29 -0.30 0.19 -0.21 -0.25 15 1 -0.07 -0.00 0.05 0.07 -0.14 0.39 -0.18 -0.10 0.32 16 1 0.02 0.00 -0.01 0.01 -0.33 -0.35 -0.17 0.14 0.17 17 1 0.02 -0.00 -0.01 0.01 -0.16 0.45 0.16 0.07 -0.22 18 1 -0.02 0.01 0.04 0.00 -0.08 0.02 -0.01 0.14 -0.02 19 1 0.06 0.00 0.00 -0.16 -0.08 0.16 0.24 0.08 -0.18 20 1 0.05 0.01 0.00 0.17 -0.13 -0.11 -0.24 0.14 0.14 16 17 18 A A A Frequencies -- 837.1535 922.8752 963.5019 Red. masses -- 5.1925 1.8277 1.1508 Frc consts -- 2.1440 0.9172 0.6294 IR Inten -- 13.2803 3.8930 0.7122 Atom AN X Y Z X Y Z X Y Z 1 8 0.12 0.15 -0.04 -0.03 -0.02 0.01 -0.00 -0.00 0.00 2 6 0.06 0.13 -0.07 0.01 -0.04 0.00 0.01 -0.01 -0.00 3 8 -0.21 0.02 0.24 0.05 0.00 -0.03 -0.00 -0.01 0.01 4 6 -0.18 -0.03 -0.14 -0.00 0.01 0.05 -0.00 0.07 -0.02 5 6 0.09 -0.00 -0.01 0.14 0.01 0.03 -0.00 0.06 -0.01 6 6 0.03 0.02 0.11 -0.00 0.02 0.11 0.00 -0.03 0.01 7 6 -0.05 -0.01 -0.08 -0.09 -0.03 -0.13 0.00 -0.04 0.01 8 6 0.13 -0.25 -0.05 -0.01 0.05 0.01 0.01 0.01 -0.01 9 1 0.20 -0.53 0.07 -0.03 0.04 -0.02 0.01 -0.04 0.00 10 1 0.11 -0.31 0.06 -0.06 0.10 -0.01 -0.03 0.03 0.01 11 1 -0.02 -0.05 0.04 -0.02 0.01 -0.01 -0.03 0.03 0.01 12 1 -0.05 -0.05 -0.14 0.01 0.00 0.04 0.14 -0.17 -0.23 13 1 -0.12 -0.06 -0.05 0.01 0.02 0.05 -0.14 -0.08 0.28 14 1 0.09 -0.05 -0.13 -0.22 -0.02 -0.12 0.35 0.08 0.12 15 1 0.04 -0.03 -0.02 -0.23 -0.04 -0.12 -0.34 0.00 -0.14 16 1 -0.03 0.04 0.12 -0.20 0.01 0.10 0.34 0.06 0.09 17 1 0.03 0.04 0.07 -0.22 0.02 0.10 -0.33 -0.00 -0.10 18 1 0.26 -0.01 -0.21 0.55 -0.09 -0.47 -0.00 -0.16 0.04 19 1 -0.02 0.01 -0.08 -0.25 0.01 -0.08 -0.26 -0.07 0.20 20 1 -0.09 -0.00 -0.02 -0.24 -0.07 -0.07 0.28 -0.13 -0.16 19 20 21 A A A Frequencies -- 1007.9262 1025.6430 1065.0809 Red. masses -- 2.3433 2.6703 2.6939 Frc consts -- 1.4026 1.6550 1.8005 IR Inten -- 14.2397 39.8247 56.2427 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.08 0.02 -0.01 -0.04 0.02 -0.02 0.01 -0.02 2 6 0.10 -0.11 0.02 0.04 -0.04 -0.06 0.03 -0.00 0.12 3 8 0.05 0.07 0.08 -0.12 0.01 -0.02 0.14 0.02 0.03 4 6 -0.06 -0.03 -0.13 -0.05 0.03 0.15 -0.11 -0.03 -0.10 5 6 0.04 -0.02 -0.06 -0.11 0.02 0.11 -0.11 0.02 0.11 6 6 -0.06 0.01 0.04 0.16 -0.01 -0.08 0.21 -0.00 -0.04 7 6 -0.05 0.01 0.04 0.11 -0.02 -0.11 -0.08 -0.01 -0.05 8 6 0.07 0.14 -0.08 0.11 0.07 0.00 -0.08 -0.01 -0.07 9 1 0.14 -0.47 0.07 0.06 -0.44 -0.10 0.03 0.21 0.18 10 1 -0.29 0.27 0.19 -0.32 0.43 0.06 0.21 -0.39 0.07 11 1 -0.38 0.42 0.07 -0.19 -0.04 -0.02 -0.01 0.33 0.06 12 1 -0.04 0.00 -0.09 -0.20 0.02 0.11 -0.05 -0.00 -0.06 13 1 0.02 -0.02 -0.13 -0.13 0.03 0.11 -0.11 -0.03 -0.08 14 1 0.01 0.01 0.04 -0.00 -0.02 -0.11 -0.18 -0.04 -0.09 15 1 0.11 0.02 0.04 0.07 -0.02 -0.12 -0.22 -0.01 -0.08 16 1 -0.02 0.00 0.03 0.09 -0.03 -0.10 0.34 0.01 -0.02 17 1 0.05 0.01 0.06 0.14 -0.01 -0.08 0.32 0.00 -0.04 18 1 -0.07 0.03 0.08 0.00 0.00 -0.04 -0.02 -0.01 0.00 19 1 0.19 -0.01 -0.04 -0.26 0.02 0.06 -0.24 0.01 0.09 20 1 0.14 0.02 -0.01 -0.29 0.01 0.09 -0.23 0.00 0.08 22 23 24 A A A Frequencies -- 1077.3845 1093.7618 1150.4285 Red. masses -- 2.6179 2.3219 2.4810 Frc consts -- 1.7904 1.6366 1.9346 IR Inten -- 84.3076 38.5887 15.5179 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.01 -0.00 0.01 -0.00 -0.04 0.00 -0.01 0.01 2 6 -0.00 0.01 -0.01 0.04 0.04 0.19 -0.06 0.01 -0.05 3 8 -0.13 -0.02 -0.05 -0.10 -0.02 -0.09 0.01 0.01 0.05 4 6 0.23 0.01 -0.02 0.07 0.02 0.08 0.06 -0.03 -0.15 5 6 -0.04 -0.00 -0.00 0.04 0.00 0.02 0.03 0.03 0.12 6 6 0.09 0.02 0.08 -0.05 -0.01 -0.05 0.00 -0.04 -0.18 7 6 -0.21 -0.01 0.02 0.07 0.01 0.05 -0.01 0.05 0.21 8 6 0.04 0.00 -0.01 -0.00 -0.02 -0.15 0.03 0.01 0.03 9 1 0.05 -0.19 -0.01 0.20 -0.19 0.28 -0.02 -0.11 -0.08 10 1 -0.07 0.07 0.03 0.11 -0.41 0.21 -0.06 0.14 -0.02 11 1 -0.07 0.01 -0.00 -0.20 0.54 0.10 -0.01 -0.14 -0.03 12 1 0.32 -0.03 -0.07 -0.04 0.00 0.05 0.10 -0.02 -0.13 13 1 0.36 0.02 -0.06 -0.01 0.02 0.06 0.08 -0.03 -0.14 14 1 -0.40 0.00 0.03 -0.01 0.02 0.06 -0.15 0.02 0.18 15 1 -0.37 -0.01 0.02 0.01 0.01 0.05 -0.16 0.05 0.18 16 1 0.31 0.03 0.09 -0.22 -0.02 -0.07 -0.18 -0.03 -0.17 17 1 0.32 0.03 0.11 -0.21 -0.02 -0.06 -0.19 -0.06 -0.17 18 1 -0.15 0.03 0.13 0.14 -0.02 -0.12 0.36 -0.05 -0.29 19 1 0.07 -0.01 0.05 -0.08 0.01 -0.04 -0.38 0.04 -0.03 20 1 0.06 0.04 0.05 -0.09 -0.03 -0.02 -0.37 -0.08 -0.01 25 26 27 A A A Frequencies -- 1197.7414 1220.1983 1263.5399 Red. masses -- 1.5875 3.5777 1.3057 Frc consts -- 1.3418 3.1384 1.2282 IR Inten -- 10.1099 434.0886 1.1131 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.01 0.00 -0.03 0.05 0.00 0.00 0.00 -0.00 2 6 0.04 -0.02 -0.01 0.35 -0.19 -0.09 0.01 -0.00 -0.00 3 8 -0.01 -0.04 0.02 -0.16 0.03 0.05 -0.01 0.03 -0.01 4 6 -0.00 0.13 -0.04 0.06 -0.03 0.00 0.00 -0.04 0.01 5 6 0.00 -0.06 0.02 0.01 0.02 0.01 0.00 -0.09 0.02 6 6 -0.00 0.10 -0.03 0.00 -0.04 -0.02 -0.00 0.11 -0.02 7 6 0.00 -0.11 0.03 -0.00 0.04 0.03 0.00 -0.05 0.01 8 6 -0.02 0.00 0.00 -0.14 0.01 0.03 0.00 -0.00 0.00 9 1 -0.02 0.11 0.01 -0.15 0.70 0.03 0.00 0.01 0.00 10 1 0.02 -0.02 -0.03 0.09 -0.00 -0.18 -0.00 0.01 -0.00 11 1 0.04 0.02 0.01 0.20 0.18 0.06 0.00 0.01 0.00 12 1 -0.29 -0.23 -0.39 -0.10 0.02 0.02 0.40 0.10 0.18 13 1 0.25 -0.04 0.42 -0.20 0.00 -0.21 -0.40 -0.01 -0.18 14 1 -0.14 0.12 0.23 -0.01 -0.02 -0.02 0.31 0.06 0.11 15 1 0.13 0.03 -0.25 -0.02 -0.00 0.12 -0.31 -0.01 -0.11 16 1 -0.07 -0.11 -0.21 -0.04 0.03 0.03 0.21 -0.09 -0.20 17 1 0.07 -0.02 0.23 -0.05 -0.00 -0.10 -0.20 -0.02 0.22 18 1 0.01 0.12 -0.03 0.04 -0.04 -0.02 -0.00 0.17 -0.04 19 1 0.15 0.03 -0.15 -0.10 -0.01 0.05 0.19 0.03 -0.19 20 1 -0.18 0.08 0.12 0.00 -0.03 -0.04 -0.20 0.10 0.17 28 29 30 A A A Frequencies -- 1310.2510 1331.2008 1341.1496 Red. masses -- 1.3145 1.1372 1.0777 Frc consts -- 1.3296 1.1873 1.1421 IR Inten -- 1.1983 0.3908 0.1481 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 -0.01 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.00 0.00 4 6 -0.03 0.01 0.04 -0.00 0.05 -0.01 -0.00 0.02 -0.01 5 6 0.02 0.01 0.05 -0.00 0.03 -0.01 0.00 -0.05 0.01 6 6 -0.07 -0.01 -0.05 0.00 -0.03 0.01 0.00 -0.03 0.01 7 6 -0.12 -0.01 -0.01 0.00 -0.08 0.02 -0.00 0.05 -0.01 8 6 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 1 -0.00 0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 12 1 0.25 0.01 0.05 0.52 0.01 -0.01 0.03 -0.01 -0.04 13 1 0.25 0.03 0.05 -0.51 -0.03 0.04 -0.02 0.00 0.05 14 1 0.52 0.04 0.04 -0.39 0.05 0.13 -0.37 -0.05 -0.10 15 1 0.52 0.01 0.04 0.39 0.02 -0.15 0.37 0.02 0.11 16 1 0.33 0.02 -0.02 -0.20 0.00 0.03 0.56 0.05 0.08 17 1 0.34 0.00 -0.01 0.19 0.00 -0.04 -0.56 -0.03 -0.08 18 1 0.17 -0.02 -0.12 0.00 -0.07 0.02 -0.00 0.05 -0.01 19 1 -0.09 0.04 -0.05 -0.05 -0.01 0.07 0.11 0.01 -0.09 20 1 -0.09 -0.06 -0.03 0.06 -0.03 -0.06 -0.11 0.04 0.08 31 32 33 A A A Frequencies -- 1406.6650 1419.6917 1441.8005 Red. masses -- 1.4316 1.2940 1.2864 Frc consts -- 1.6689 1.5367 1.5756 IR Inten -- 0.1482 48.9614 3.4312 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.00 3 8 -0.00 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 4 6 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.04 -0.00 -0.01 5 6 -0.01 -0.01 -0.04 -0.00 -0.00 0.00 -0.12 0.01 0.06 6 6 0.16 0.01 0.00 -0.01 0.00 0.00 0.05 0.00 -0.00 7 6 -0.08 0.00 0.02 0.01 0.00 -0.00 -0.04 -0.00 -0.00 8 6 -0.00 -0.00 0.00 0.06 -0.14 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.03 -0.01 -0.03 0.48 -0.16 0.00 -0.00 0.00 10 1 -0.01 0.01 -0.01 -0.34 0.42 -0.19 -0.01 0.00 0.00 11 1 -0.00 0.03 0.01 -0.22 0.52 0.26 0.00 -0.00 -0.00 12 1 0.31 0.01 0.04 -0.00 -0.00 0.00 -0.17 0.01 -0.02 13 1 0.32 0.03 0.04 0.04 0.00 0.00 -0.17 -0.02 -0.01 14 1 0.24 0.00 0.02 -0.01 -0.01 -0.01 0.11 0.03 0.03 15 1 0.24 0.02 0.02 -0.03 0.00 -0.00 0.11 -0.01 0.04 16 1 -0.53 -0.01 -0.02 0.02 0.00 0.00 -0.13 -0.01 -0.02 17 1 -0.53 -0.03 -0.02 0.02 0.00 0.00 -0.13 -0.01 -0.02 18 1 -0.15 0.02 0.12 0.01 0.00 -0.01 0.30 -0.08 -0.43 19 1 -0.02 -0.07 0.11 0.01 0.00 -0.01 0.49 0.16 -0.15 20 1 -0.03 0.11 0.07 0.01 -0.00 -0.00 0.50 -0.17 -0.08 34 35 36 A A A Frequencies -- 1449.4476 1494.9504 1508.1059 Red. masses -- 1.4137 1.0485 1.0518 Frc consts -- 1.7499 1.3806 1.4094 IR Inten -- 11.1040 9.8625 7.7455 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.00 -0.01 0.02 0.00 -0.02 0.00 -0.02 3 8 -0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.13 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.04 0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.11 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 -0.05 -0.01 0.02 -0.01 -0.02 -0.05 9 1 -0.02 0.00 -0.01 0.04 -0.40 0.16 0.30 0.20 0.62 10 1 0.03 -0.01 -0.01 0.15 0.26 -0.52 -0.45 0.17 0.28 11 1 0.01 0.00 -0.00 0.56 0.35 0.09 0.36 -0.15 -0.12 12 1 0.56 -0.02 0.05 -0.01 0.03 0.02 0.01 -0.04 -0.03 13 1 0.56 0.07 0.04 0.00 -0.01 0.03 0.03 0.02 -0.05 14 1 -0.28 -0.05 -0.04 -0.00 -0.02 -0.01 -0.00 0.00 0.00 15 1 -0.29 0.01 -0.05 -0.00 0.01 -0.02 -0.02 -0.00 0.01 16 1 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 17 1 0.07 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 18 1 0.13 -0.03 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.19 0.08 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.01 20 1 0.20 -0.09 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1519.6490 1526.8435 1530.0280 Red. masses -- 1.0636 1.0751 1.0407 Frc consts -- 1.4471 1.4767 1.4354 IR Inten -- 0.3505 0.4848 6.3781 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.02 0.00 0.02 -0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.01 0.01 0.03 0.00 -0.05 0.01 6 6 0.01 -0.01 -0.06 0.02 -0.00 -0.01 0.00 -0.02 0.00 7 6 -0.00 0.01 0.03 0.01 -0.01 -0.06 0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 10 1 0.00 -0.01 0.01 0.02 0.00 -0.03 0.00 -0.00 -0.00 11 1 -0.02 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.00 0.00 12 1 -0.03 0.01 0.01 0.03 -0.14 -0.12 0.01 -0.01 -0.01 13 1 -0.03 -0.01 0.01 0.02 0.08 -0.16 -0.00 0.00 -0.00 14 1 0.03 -0.26 -0.22 -0.05 0.40 0.32 -0.03 0.01 0.01 15 1 0.02 0.15 -0.31 -0.03 -0.24 0.45 0.03 -0.01 0.02 16 1 -0.06 0.43 0.35 -0.05 0.09 0.08 -0.03 0.01 0.03 17 1 -0.03 -0.25 0.50 -0.04 -0.05 0.11 0.03 -0.01 -0.02 18 1 -0.08 0.01 0.10 -0.14 0.01 0.20 -0.03 0.69 -0.14 19 1 -0.02 0.10 -0.23 -0.04 0.16 -0.35 -0.46 0.00 -0.19 20 1 -0.01 -0.19 -0.17 -0.06 -0.30 -0.26 0.46 0.09 0.15 40 41 42 A A A Frequencies -- 1539.6007 1553.3405 1857.8867 Red. masses -- 1.0810 1.0922 11.3129 Frc consts -- 1.5097 1.5526 23.0072 IR Inten -- 3.6070 3.0785 272.4148 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.25 -0.42 0.11 2 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.35 0.66 -0.16 3 8 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.02 -0.00 4 6 -0.01 0.01 0.03 0.00 -0.02 -0.07 -0.04 -0.01 -0.01 5 6 -0.02 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 6 6 -0.01 -0.01 -0.05 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 7 6 0.01 -0.01 -0.02 0.01 -0.00 -0.03 0.01 -0.00 0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.00 9 1 -0.01 -0.02 -0.02 0.02 0.03 0.03 -0.00 0.24 -0.04 10 1 0.02 -0.00 -0.02 -0.04 0.01 0.03 0.04 -0.17 0.10 11 1 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.06 -0.14 -0.04 12 1 0.02 -0.21 -0.18 -0.03 0.47 0.40 0.13 0.07 0.05 13 1 -0.00 0.12 -0.25 0.02 -0.26 0.56 0.06 -0.04 0.05 14 1 -0.03 0.16 0.13 -0.04 0.19 0.15 -0.02 -0.00 0.00 15 1 -0.01 -0.10 0.19 -0.04 -0.12 0.23 -0.01 0.00 -0.00 16 1 0.02 0.28 0.22 0.01 0.15 0.12 -0.00 0.00 -0.00 17 1 0.03 -0.17 0.31 0.01 -0.09 0.17 -0.00 -0.00 0.00 18 1 0.15 -0.04 -0.22 0.03 -0.01 -0.05 0.00 -0.00 -0.01 19 1 0.06 -0.19 0.41 0.01 -0.04 0.09 0.00 0.00 -0.00 20 1 0.04 0.34 0.30 0.00 0.07 0.06 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 3005.8706 3026.6110 3044.0332 Red. masses -- 1.0594 1.0597 1.0454 Frc consts -- 5.6395 5.7195 5.7074 IR Inten -- 28.2706 27.2597 13.8337 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.02 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.00 -0.03 6 6 -0.00 0.00 0.01 0.00 -0.02 -0.06 -0.00 0.01 0.00 7 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 1 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 11 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 12 1 -0.02 -0.32 0.31 -0.00 -0.03 0.03 -0.01 -0.10 0.10 13 1 -0.09 0.81 0.33 -0.02 0.11 0.05 0.01 -0.10 -0.05 14 1 -0.00 0.01 -0.00 -0.00 0.09 -0.10 0.00 0.30 -0.33 15 1 0.00 -0.06 -0.03 0.01 -0.14 -0.06 0.02 -0.26 -0.11 16 1 0.00 0.06 -0.06 -0.01 -0.44 0.47 0.00 0.01 -0.02 17 1 0.01 -0.10 -0.04 -0.05 0.66 0.28 0.01 -0.09 -0.04 18 1 0.00 0.00 0.00 -0.05 -0.01 -0.04 -0.31 -0.07 -0.26 19 1 -0.00 0.01 0.00 0.01 -0.04 -0.01 -0.04 0.46 0.20 20 1 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.34 0.37 46 47 48 A A A Frequencies -- 3047.6854 3052.6807 3054.1279 Red. masses -- 1.0657 1.0925 1.0948 Frc consts -- 5.8318 5.9984 6.0166 IR Inten -- 35.7654 25.7134 20.5713 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.04 0.02 0.00 0.07 -0.03 0.00 0.01 -0.01 5 6 0.02 0.00 -0.02 0.01 0.01 -0.00 0.01 -0.02 0.00 6 6 0.00 -0.02 -0.00 0.00 -0.03 0.00 -0.00 0.07 -0.03 7 6 0.00 0.01 -0.05 0.00 -0.01 -0.03 0.00 -0.03 -0.02 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 10 1 -0.02 -0.02 -0.02 0.03 0.03 0.03 0.00 0.00 0.00 11 1 0.00 -0.01 0.02 -0.00 0.01 -0.04 -0.00 0.00 -0.00 12 1 0.02 0.27 -0.29 -0.04 -0.50 0.54 -0.01 -0.10 0.10 13 1 -0.03 0.21 0.09 0.04 -0.28 -0.13 0.00 -0.03 -0.01 14 1 0.00 -0.41 0.45 -0.00 -0.17 0.18 0.00 -0.04 0.04 15 1 -0.01 0.23 0.09 -0.02 0.34 0.15 -0.03 0.43 0.19 16 1 0.00 0.03 -0.04 0.01 0.13 -0.15 -0.01 -0.44 0.51 17 1 -0.01 0.18 0.08 -0.02 0.28 0.13 0.03 -0.45 -0.21 18 1 -0.23 -0.05 -0.19 -0.06 -0.01 -0.05 -0.06 -0.02 -0.05 19 1 -0.03 0.28 0.12 -0.00 0.00 0.00 -0.02 0.17 0.08 20 1 -0.01 -0.24 0.26 -0.01 -0.08 0.09 0.00 0.04 -0.05 49 50 51 A A A Frequencies -- 3063.6889 3094.0688 3112.0362 Red. masses -- 1.0379 1.1061 1.1032 Frc consts -- 5.7398 6.2389 6.2948 IR Inten -- 3.2054 30.7866 69.9613 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.01 -0.08 0.03 6 6 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 7 6 0.00 -0.00 0.00 0.00 -0.08 0.01 0.00 -0.02 0.00 8 6 -0.00 0.05 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.36 0.01 -0.17 -0.01 0.00 0.00 -0.00 0.00 0.00 10 1 -0.37 -0.37 -0.32 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 1 0.05 -0.23 0.63 -0.00 0.01 -0.02 -0.00 0.00 -0.01 12 1 -0.00 -0.03 0.04 0.02 0.15 -0.17 0.01 0.04 -0.04 13 1 0.01 -0.05 -0.02 -0.02 0.15 0.07 -0.01 0.04 0.02 14 1 -0.00 0.01 -0.01 0.00 0.37 -0.43 -0.00 0.11 -0.12 15 1 -0.00 0.03 0.01 -0.04 0.60 0.28 -0.01 0.16 0.08 16 1 0.00 0.01 -0.01 -0.00 0.10 -0.12 0.00 0.14 -0.16 17 1 -0.00 0.01 0.00 -0.01 0.14 0.07 -0.01 0.17 0.08 18 1 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.07 -0.03 -0.05 19 1 0.00 -0.00 -0.00 0.02 -0.20 -0.09 -0.06 0.56 0.26 20 1 -0.00 -0.00 0.00 -0.01 -0.15 0.17 0.03 0.45 -0.51 52 53 54 A A A Frequencies -- 3116.4351 3122.7379 3174.9190 Red. masses -- 1.1022 1.0995 1.1030 Frc consts -- 6.3068 6.3169 6.5505 IR Inten -- 38.9039 8.6221 11.6399 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.05 -0.03 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.02 -0.08 -0.08 -0.02 0.04 9 1 0.00 0.00 -0.00 -0.04 -0.00 0.00 0.83 0.02 -0.39 10 1 -0.00 -0.00 -0.00 0.44 0.45 0.35 0.17 0.18 0.16 11 1 -0.00 0.00 -0.00 0.04 -0.25 0.63 -0.03 0.09 -0.24 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 16 1 -0.00 -0.03 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.01 0.07 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.65 0.13 0.52 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.05 0.39 0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.02 -0.21 0.21 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 116.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 281.891811 2583.028762 2697.415310 X 0.999821 -0.018838 -0.001705 Y 0.018856 0.999752 0.011862 Z 0.001482 -0.011892 0.999928 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30726 0.03353 0.03211 Rotational constants (GHZ): 6.40225 0.69869 0.66906 1 imaginary frequencies ignored. Zero-point vibrational energy 460018.7 (Joules/Mol) 109.94712 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 51.03 132.23 151.80 166.82 183.68 (Kelvin) 325.48 360.82 478.12 589.72 644.32 859.63 892.62 1084.97 1183.99 1204.48 1327.81 1386.26 1450.18 1475.67 1532.41 1550.12 1573.68 1655.21 1723.28 1755.59 1817.95 1885.16 1915.30 1929.62 2023.88 2042.62 2074.43 2085.43 2150.90 2169.83 2186.44 2196.79 2201.37 2215.14 2234.91 2673.08 4324.78 4354.62 4379.68 4384.94 4392.13 4394.21 4407.97 4451.67 4477.53 4483.85 4492.92 4568.00 Zero-point correction= 0.175212 (Hartree/Particle) Thermal correction to Energy= 0.184665 Thermal correction to Enthalpy= 0.185610 Thermal correction to Gibbs Free Energy= 0.139555 Sum of electronic and zero-point Energies= -386.138742 Sum of electronic and thermal Energies= -386.129289 Sum of electronic and thermal Enthalpies= -386.128344 Sum of electronic and thermal Free Energies= -386.174399 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.879 32.255 96.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.163 Rotational 0.889 2.981 29.064 Vibrational 114.102 26.294 27.704 Vibration 1 0.594 1.982 5.497 Vibration 2 0.602 1.955 3.619 Vibration 3 0.605 1.945 3.350 Vibration 4 0.608 1.936 3.167 Vibration 5 0.611 1.926 2.981 Vibration 6 0.650 1.801 1.909 Vibration 7 0.663 1.761 1.725 Vibration 8 0.714 1.611 1.249 Vibration 9 0.774 1.449 0.927 Vibration 10 0.807 1.366 0.802 Vibration 11 0.955 1.037 0.454 Vibration 12 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.644653D-64 -64.190674 -147.804490 Total V=0 0.251840D+17 16.401125 37.764987 Vib (Bot) 0.261390D-77 -77.582711 -178.640793 Vib (Bot) 1 0.583509D+01 0.766048 1.763890 Vib (Bot) 2 0.223641D+01 0.349551 0.804870 Vib (Bot) 3 0.194309D+01 0.288494 0.664281 Vib (Bot) 4 0.176414D+01 0.246532 0.567661 Vib (Bot) 5 0.159785D+01 0.203537 0.468660 Vib (Bot) 6 0.872090D+00 -0.059439 -0.136863 Vib (Bot) 7 0.777951D+00 -0.109048 -0.251091 Vib (Bot) 8 0.561464D+00 -0.250678 -0.577207 Vib (Bot) 9 0.431683D+00 -0.364835 -0.840063 Vib (Bot) 10 0.383609D+00 -0.416111 -0.958132 Vib (Bot) 11 0.250570D+00 -0.601071 -1.384017 Vib (Bot) 12 0.235617D+00 -0.627793 -1.445548 Vib (V=0) 0.102115D+04 3.009089 6.928684 Vib (V=0) 1 0.635647D+01 0.803216 1.849474 Vib (V=0) 2 0.279162D+01 0.445856 1.026621 Vib (V=0) 3 0.250639D+01 0.399049 0.918845 Vib (V=0) 4 0.233362D+01 0.368031 0.847423 Vib (V=0) 5 0.217426D+01 0.337311 0.776686 Vib (V=0) 6 0.150526D+01 0.177610 0.408963 Vib (V=0) 7 0.142477D+01 0.153746 0.354014 Vib (V=0) 8 0.125183D+01 0.097544 0.224603 Vib (V=0) 9 0.116057D+01 0.064671 0.148910 Vib (V=0) 10 0.113020D+01 0.053156 0.122397 Vib (V=0) 11 0.105927D+01 0.025008 0.057582 Vib (V=0) 12 0.105273D+01 0.022319 0.051391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491599D+08 7.691611 17.710589 Rotational 0.501678D+06 5.700425 13.125714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007147 0.000001833 0.000009156 2 6 -0.000011710 -0.000008357 -0.000011458 3 8 0.000012202 0.000008829 -0.000001113 4 6 -0.000002806 -0.000003170 -0.000000035 5 6 -0.000000083 0.000000358 -0.000000122 6 6 -0.000001287 0.000000140 0.000002361 7 6 0.000000337 -0.000001361 -0.000001307 8 6 -0.000002429 -0.000002361 0.000001336 9 1 -0.000002502 0.000001269 0.000001192 10 1 -0.000000336 0.000003713 -0.000001155 11 1 -0.000001015 0.000001496 -0.000001563 12 1 -0.000000209 -0.000001273 0.000002122 13 1 0.000002892 -0.000001117 0.000002788 14 1 0.000000194 -0.000000084 -0.000000647 15 1 -0.000000737 -0.000000334 -0.000001193 16 1 0.000001160 0.000001124 -0.000000101 17 1 -0.000000547 -0.000001404 -0.000000559 18 1 -0.000001020 0.000000517 0.000001394 19 1 0.000000555 -0.000001390 -0.000000204 20 1 0.000000193 0.000001573 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012202 RMS 0.000003691 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012704 RMS 0.000002722 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 --- -0.01110 0.00104 0.00188 0.00226 0.00263 Eigenvalues --- 0.00319 0.03324 0.03856 0.04009 0.04094 Eigenvalues --- 0.04642 0.04761 0.04773 0.04984 0.05698 Eigenvalues --- 0.05851 0.06392 0.06958 0.07413 0.09954 Eigenvalues --- 0.10296 0.12243 0.12628 0.12658 0.12968 Eigenvalues --- 0.13502 0.13670 0.14481 0.15327 0.15942 Eigenvalues --- 0.16354 0.19959 0.20877 0.24029 0.24542 Eigenvalues --- 0.28292 0.29568 0.30151 0.31850 0.32268 Eigenvalues --- 0.32523 0.32883 0.33106 0.33552 0.33584 Eigenvalues --- 0.33744 0.33965 0.33995 0.34492 0.34656 Eigenvalues --- 0.35373 0.35804 0.39194 0.91545 Eigenvectors required to have negative eigenvalues: D1 D2 A4 D5 A3 1 0.72580 0.67307 -0.07093 -0.05620 -0.05452 A30 D3 D4 A1 A2 1 -0.03868 -0.03763 -0.03384 0.03368 0.02461 Angle between quadratic step and forces= 76.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044127 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27449 -0.00001 0.00000 -0.00001 -0.00001 2.27448 R2 2.60856 0.00001 0.00000 0.00004 0.00004 2.60860 R3 2.85779 0.00001 0.00000 0.00001 0.00001 2.85780 R4 2.71616 0.00001 0.00000 0.00002 0.00002 2.71618 R5 2.87543 -0.00000 0.00000 -0.00000 -0.00000 2.87543 R6 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07637 R7 2.08056 -0.00000 0.00000 0.00000 0.00000 2.08056 R8 2.89536 -0.00000 0.00000 -0.00000 -0.00000 2.89536 R9 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R10 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 R11 2.07244 0.00000 0.00000 0.00000 0.00000 2.07244 R12 2.89934 -0.00000 0.00000 -0.00000 -0.00000 2.89934 R13 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 R14 2.07739 0.00000 0.00000 0.00000 0.00000 2.07739 R15 2.07471 -0.00000 0.00000 0.00000 0.00000 2.07471 R16 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 R17 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R18 2.07001 -0.00000 0.00000 -0.00002 -0.00002 2.06999 R19 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 A1 2.11795 -0.00001 0.00000 -0.00005 -0.00005 2.11790 A2 2.17794 0.00000 0.00000 0.00001 0.00001 2.17795 A3 1.98454 0.00001 0.00000 0.00003 0.00003 1.98457 A4 2.03978 -0.00000 0.00000 -0.00004 -0.00004 2.03974 A5 1.88743 -0.00000 0.00000 -0.00001 -0.00001 1.88742 A6 1.90531 0.00000 0.00000 0.00001 0.00001 1.90533 A7 1.92323 0.00000 0.00000 0.00003 0.00003 1.92326 A8 1.93427 -0.00000 0.00000 -0.00002 -0.00002 1.93425 A9 1.92908 -0.00000 0.00000 -0.00002 -0.00002 1.92906 A10 1.88463 0.00000 0.00000 0.00001 0.00001 1.88464 A11 1.94189 -0.00000 0.00000 -0.00000 -0.00000 1.94189 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.94036 -0.00000 0.00000 -0.00000 -0.00000 1.94036 A14 1.88068 -0.00000 0.00000 -0.00000 -0.00000 1.88068 A15 1.88063 0.00000 0.00000 0.00000 0.00000 1.88064 A16 1.87770 -0.00000 0.00000 -0.00000 -0.00000 1.87770 A17 1.96744 -0.00000 0.00000 -0.00000 -0.00000 1.96744 A18 1.90938 -0.00000 0.00000 -0.00001 -0.00001 1.90937 A19 1.90916 0.00000 0.00000 0.00001 0.00001 1.90917 A20 1.91004 0.00000 0.00000 -0.00001 -0.00001 1.91003 A21 1.91147 0.00000 0.00000 0.00001 0.00001 1.91148 A22 1.85282 -0.00000 0.00000 0.00000 0.00000 1.85282 A23 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A24 1.89653 -0.00000 0.00000 -0.00000 -0.00000 1.89652 A25 1.89271 -0.00000 0.00000 -0.00001 -0.00001 1.89270 A26 1.92174 0.00000 0.00000 -0.00000 -0.00000 1.92174 A27 1.92249 0.00000 0.00000 0.00001 0.00001 1.92250 A28 1.86214 0.00000 0.00000 0.00000 0.00000 1.86214 A29 1.92448 0.00000 0.00000 0.00002 0.00002 1.92451 A30 1.93998 0.00000 0.00000 0.00004 0.00004 1.94002 A31 1.90076 -0.00000 0.00000 -0.00004 -0.00004 1.90072 A32 1.91786 -0.00000 0.00000 0.00003 0.00003 1.91789 A33 1.91302 -0.00000 0.00000 -0.00006 -0.00006 1.91296 A34 1.86669 -0.00000 0.00000 0.00000 0.00000 1.86669 D1 -1.74788 0.00000 0.00000 -0.00007 -0.00007 -1.74795 D2 1.46981 0.00000 0.00000 0.00001 0.00001 1.46982 D3 0.14883 0.00000 0.00000 0.00052 0.00052 0.14935 D4 2.28016 0.00000 0.00000 0.00060 0.00060 2.28076 D5 -1.95085 0.00000 0.00000 0.00060 0.00060 -1.95025 D6 -3.07189 -0.00000 0.00000 0.00043 0.00043 -3.07146 D7 -0.94057 -0.00000 0.00000 0.00052 0.00052 -0.94005 D8 1.11161 -0.00000 0.00000 0.00052 0.00052 1.11212 D9 3.13642 -0.00000 0.00000 -0.00070 -0.00070 3.13572 D10 1.03049 -0.00000 0.00000 -0.00068 -0.00068 1.02980 D11 -1.03648 -0.00000 0.00000 -0.00072 -0.00072 -1.03720 D12 -3.13194 0.00000 0.00000 0.00015 0.00015 -3.13179 D13 1.01768 0.00000 0.00000 0.00015 0.00015 1.01783 D14 -1.00010 0.00000 0.00000 0.00016 0.00016 -0.99994 D15 -1.04415 0.00000 0.00000 0.00015 0.00015 -1.04400 D16 3.10547 0.00000 0.00000 0.00015 0.00015 3.10562 D17 1.08769 0.00000 0.00000 0.00016 0.00016 1.08785 D18 1.04461 -0.00000 0.00000 0.00013 0.00013 1.04475 D19 -1.08896 -0.00000 0.00000 0.00014 0.00014 -1.08882 D20 -3.10673 -0.00000 0.00000 0.00014 0.00014 -3.10659 D21 -3.14070 -0.00000 0.00000 -0.00025 -0.00025 -3.14095 D22 -1.01131 -0.00000 0.00000 -0.00027 -0.00027 -1.01158 D23 1.01142 -0.00000 0.00000 -0.00027 -0.00027 1.01115 D24 -1.04483 -0.00000 0.00000 -0.00025 -0.00025 -1.04508 D25 1.08456 -0.00000 0.00000 -0.00027 -0.00027 1.08429 D26 3.10729 -0.00000 0.00000 -0.00027 -0.00027 3.10702 D27 1.04625 -0.00000 0.00000 -0.00025 -0.00025 1.04600 D28 -3.10755 -0.00000 0.00000 -0.00027 -0.00027 -3.10782 D29 -1.08481 -0.00000 0.00000 -0.00027 -0.00027 -1.08508 D30 3.13905 0.00000 0.00000 0.00030 0.00030 3.13934 D31 -1.02485 0.00000 0.00000 0.00029 0.00029 -1.02456 D32 1.02412 0.00000 0.00000 0.00030 0.00030 1.02442 D33 1.01003 0.00000 0.00000 0.00032 0.00032 1.01035 D34 3.12931 0.00000 0.00000 0.00031 0.00031 3.12962 D35 -1.10490 0.00000 0.00000 0.00032 0.00032 -1.10458 D36 -1.01437 0.00000 0.00000 0.00032 0.00032 -1.01406 D37 1.10491 0.00000 0.00000 0.00031 0.00031 1.10522 D38 -3.12930 0.00000 0.00000 0.00032 0.00032 -3.12899 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001460 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-6.623525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2036 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3804 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4373 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5216 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0988 -DE/DX = 0.0 ! ! R7 R(4,13) 1.101 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5322 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0966 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0967 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5343 -DE/DX = 0.0 ! ! R13 R(6,16) 1.099 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0993 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0979 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0973 -DE/DX = 0.0 ! ! R17 R(8,9) 1.091 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0954 -DE/DX = 0.0 ! ! R19 R(8,11) 1.0962 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3494 -DE/DX = 0.0 ! ! A2 A(1,2,8) 124.7866 -DE/DX = 0.0 ! ! A3 A(3,2,8) 113.706 -DE/DX = 0.0 ! ! A4 A(2,3,4) 116.8709 -DE/DX = 0.0 ! ! A5 A(3,4,7) 108.1417 -DE/DX = 0.0 ! ! A6 A(3,4,12) 109.1665 -DE/DX = 0.0 ! ! A7 A(3,4,13) 110.1931 -DE/DX = 0.0 ! ! A8 A(7,4,12) 110.8255 -DE/DX = 0.0 ! ! A9 A(7,4,13) 110.5283 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.9814 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2622 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1388 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1744 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7548 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7524 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5841 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7261 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.3995 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.3871 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4372 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.519 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1588 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.5892 -DE/DX = 0.0 ! ! A24 A(4,7,14) 108.6629 -DE/DX = 0.0 ! ! A25 A(4,7,15) 108.4442 -DE/DX = 0.0 ! ! A26 A(6,7,14) 110.1076 -DE/DX = 0.0 ! ! A27 A(6,7,15) 110.1504 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.6926 -DE/DX = 0.0 ! ! A29 A(2,8,9) 110.2648 -DE/DX = 0.0 ! ! A30 A(2,8,10) 111.1526 -DE/DX = 0.0 ! ! A31 A(2,8,11) 108.9057 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8853 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.608 -DE/DX = 0.0 ! ! A34 A(10,8,11) 106.9532 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -100.1462 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) 84.2138 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 8.5276 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 130.6434 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -111.7756 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) -176.0066 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -53.8907 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 63.6903 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 179.7038 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 59.0426 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -59.3862 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) -179.4467 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 58.3085 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.3015 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -59.8252 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.93 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 62.3201 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 59.852 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -62.3928 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -178.0027 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) -179.949 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9439 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9502 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.8643 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1408 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0348 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9455 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0494 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1553 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 179.8542 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.7198 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.6777 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.8704 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.2963 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.3061 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -58.1194 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.3066 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.2959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129663D+01 0.329571D+01 0.109933D+02 x -0.859275D-01 -0.218406D+00 -0.728524D+00 y -0.506796D+00 -0.128815D+01 -0.429679D+01 z 0.119039D+01 0.302567D+01 0.100926D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.698374D+02 0.103488D+02 0.115146D+02 aniso 0.269340D+02 0.399120D+01 0.444081D+01 xx 0.768673D+02 0.113906D+02 0.126737D+02 yx -0.795358D+01 -0.117860D+01 -0.131137D+01 yy 0.605064D+02 0.896612D+01 0.997616D+01 zx 0.934891D+01 0.138537D+01 0.154143D+01 zy -0.450113D+01 -0.666999D+00 -0.742136D+00 zz 0.721385D+02 0.106898D+02 0.118940D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00088644 -0.02004981 0.01091857 6 0.14826927 0.88340007 2.09294493 8 2.46005028 1.38892737 3.19053870 6 3.37904246 -0.41351653 5.00276979 6 9.68668089 -0.40120906 8.85147926 6 7.10977756 -1.30969958 7.89370078 6 5.93468523 0.49763746 5.95491568 6 -2.08060645 1.74876179 3.65826588 1 -3.84729427 1.18043956 2.76048770 1 -1.98783691 0.98115908 5.57845108 1 -2.02003326 3.81239447 3.82910184 1 3.55057990 -2.27075204 4.09030893 1 2.03495062 -0.59473826 6.58052264 1 5.69896934 2.38283010 6.78852923 1 7.19995088 0.72011004 4.32718716 1 7.31426746 -3.19465695 7.04612823 1 5.81669355 -1.53689421 9.50362917 1 10.48425105 -1.72406143 10.23007855 1 11.04105715 -0.21899181 7.29376006 1 9.53397562 1.45113211 9.76827059 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129663D+01 0.329571D+01 0.109933D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129663D+01 0.329571D+01 0.109933D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.698374D+02 0.103488D+02 0.115146D+02 aniso 0.269340D+02 0.399120D+01 0.444081D+01 xx 0.783022D+02 0.116032D+02 0.129103D+02 yx -0.383737D+01 -0.568639D+00 -0.632697D+00 yy 0.591471D+02 0.876469D+01 0.975203D+01 zx 0.114150D+02 0.169153D+01 0.188208D+01 zy 0.115807D+01 0.171609D+00 0.190940D+00 zz 0.720629D+02 0.106786D+02 0.118816D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C6H12O2 n-butyl acetate (260°)\\0,1\O,-0.0007076297,-0.0120168 298,0.0011264151\C,-0.00142811,-0.0037049109,1.2047055556\O,1.17700925 51,-0.0010355537,1.9235662635\C,1.6115338441,-1.2602737403,2.463406045 7\C,4.8066936832,-2.0953901844,4.5569237899\C,3.4862573753,-2.32133830 18,3.8133448707\C,2.9209238015,-1.0317115031,3.2040538662\C,-1.2392751 058,0.1099217193,2.0659881072\H,-2.1364805074,0.0314458521,1.450329030 8\H,-1.2521485056,-0.6617419939,2.8433376833\H,-1.2280324438,1.0792052 411,2.5779323854\H,1.747370291,-1.977302761,1.6419961414\H,0.847865313 5,-1.6652585518,3.1452894993\H,2.7537686062,-0.2842997689,3.9906900987 \H,3.6444326006,-0.5957364361,2.5036589982\H,3.6374141572,-3.065525145 ,3.0188807174\H,2.7487194019,-2.755732725,4.503139889\H,5.188891201,-3 .0304964473,4.9810340456\H,5.5750823696,-1.694137612,3.8853396142\H,4. 6806830853,-1.3817751087,5.3800856273\\Version=ES64L-G16RevC.01\State= 1-A\HF=-386.313954\RMSD=2.831e-09\RMSF=3.691e-06\ZeroPoint=0.1752119\T hermal=0.1846655\ETot=-386.1292886\HTot=-386.1283444\GTot=-386.1743993 \Dipole=-0.0859275,-0.5067958,1.1903907\DipoleDeriv=-0.6623791,0.10778 67,0.0234551,0.0370967,-0.31159,0.0091215,-0.1896568,0.1352155,-1.1116 561,1.8277095,-0.4571846,0.3640313,-0.0836782,0.2204511,0.0439171,0.38 78377,-0.2242091,1.608061,-1.4638902,0.5214322,-0.6577425,0.405599,-0. 6629279,0.2752315,-0.5556904,0.3483317,-0.8730016,0.5739956,-0.2412588 ,0.142596,-0.4474712,0.7443774,-0.310852,0.2019759,-0.2212474,0.551033 ,0.0893644,-0.0091823,-0.0196852,0.0641815,0.0907559,0.0451988,-0.0341 502,0.0030874,0.1052747,0.094847,0.0140829,-0.0505624,-0.0738847,0.159 1573,-0.0407161,-0.0354104,0.0091905,0.1515354,0.0342774,0.0338515,-0. 0715327,0.0274165,0.078396,0.0288632,-0.0626537,0.0345243,0.1025599,-0 .209461,0.0771404,0.1184591,0.0601479,0.0435071,-0.0563183,0.1855618,- 0.0108271,-0.1244208,-0.0671844,0.0140391,-0.0565072,-0.0060081,0.0763 216,-0.0023938,-0.0719854,-0.0126692,0.0210727,0.0743625,0.0256078,0.0 041401,-0.0098348,-0.0040638,0.0982067,-0.0114842,0.0842931,-0.0043808 ,0.0501424,-0.0287207,0.0126464,-0.0018098,-0.0232909,-0.0628418,-0.00 11574,-0.0616805,0.0550021,-0.0131435,0.0304685,-0.009033,0.0787593,-0 .1017834,-0.0297094,-0.0074581,-0.0946583,-0.0871412,-0.1144682,-0.058 0493,0.0743516,0.0055416,-0.0480992,0.0711878,0.0679974,0.0660104,-0.0 751413,0.0174016,0.0295006,0.0051746,0.0126881,-0.0627382,-0.0830266,0 .0013894,-0.0965282,-0.0591965,-0.057816,-0.0485908,0.0559033,-0.04837 34,0.0032856,0.0416789,0.059934,0.0607235,-0.0307021,0.0126755,0.01470 89,-0.0152021,0.0244278,-0.0799033,-0.0820117,-0.0115907,-0.1138222,-0 .0899639,-0.1081749,-0.0699017,0.0754134,-0.0382547,-0.016458,0.058035 2,0.0643467,0.0678109,-0.041934,-0.0270565,0.0646748,-0.068999,0.08509 57,-0.1001306,0.0855681,-0.074587,0.0739947,0.0074985,-0.069646,-0.050 1028,0.0504477,-0.081825,0.0300963,0.0368552,0.095957,0.0506975,-0.038 2844,0.0184437,0.0296975,0.0226455,-0.0098143,-0.0353629,-0.1259946,-0 .0091756,-0.0982378,-0.0662147\Polar=76.8672827,-7.9535805,60.5064006, 9.3489085,-4.5011316,72.1384757\Quadrupole=4.090408,1.1762479,-5.26665 59,-0.9248449,-2.5809919,1.8723037\PG=C01 [X(C6H12O2)]\NImag=1\\0.1027 2996,-0.00396929,0.02333226,0.00103554,0.00577414,0.89655916,-0.106538 94,0.00359238,0.03939186,0.49790530,0.00192370,-0.07345815,-0.00320919 ,-0.02602664,0.25656965,0.02137346,-0.00331079,-0.78815039,-0.03651756 ,-0.00455826,1.01538320,-0.00250497,-0.00190128,-0.05984150,-0.1989402 2,-0.01254104,-0.03176535,0.32634172,0.00671658,0.02238503,0.00804820, -0.00177401,-0.08193881,0.00343091,-0.05669201,0.28174034,-0.06239840, 0.00789532,-0.06675710,-0.05144721,-0.00739999,-0.08257402,0.14821890, -0.08466620,0.20515288,0.00270773,0.00095050,0.00592328,-0.02404062,0. 02500039,-0.01857869,-0.06911512,0.01584250,-0.01535621,0.52679167,-0. 00965758,-0.00077624,-0.01796306,0.02880636,-0.00003281,0.02047771,0.0 2215544,-0.17697061,0.04425362,0.03603884,0.48863544,-0.00114966,-0.00 500893,0.00323004,-0.01884662,0.01633043,-0.02436519,-0.01288109,0.033 93191,-0.06274875,-0.04784522,0.05041402,0.55664949,0.00005630,-0.0000 2756,0.00014589,-0.00028845,0.00003079,-0.00027778,0.00041943,-0.00055 373,0.00010663,-0.00037439,0.00131281,0.00005345,0.50245491,0.00039086 ,0.00006703,0.00074885,-0.00125380,-0.00042572,-0.00082266,0.00338274, -0.00094849,0.00213146,-0.00074028,-0.00532897,0.00045386,-0.01498430, 0.57824912,-0.00001017,0.00001096,-0.00006264,0.00004214,0.00010460,0. 00009058,-0.00071379,-0.00002835,0.00000587,0.00048314,0.00169255,-0.0 0097857,-0.03978013,-0.01007705,0.55233144,-0.00062327,-0.00015502,-0. 00113562,0.00206318,0.00118000,0.00072834,-0.00724650,0.00146243,-0.00 434829,-0.00987993,0.02505742,-0.01033296,-0.16537190,-0.01779176,-0.0 4677386,0.51077427,-0.00064067,-0.00019049,-0.00122560,0.00180256,0.00 090977,0.00130515,-0.00541552,0.00274103,-0.00345576,0.00632360,0.0038 3337,0.00275817,-0.01656998,-0.08342040,-0.00945328,0.02022731,0.51948 779,0.00001798,-0.00017730,-0.00036103,0.00019350,0.00071854,0.0009583 0,-0.00322640,0.00046493,-0.00183472,-0.00645177,0.01395034,-0.0080806 8,-0.04701696,-0.01019402,-0.10712116,-0.05344932,0.02800894,0.5558759 4,0.00006906,-0.00016498,-0.00012253,-0.00090649,0.00058104,0.00019245 ,-0.01295142,0.00524102,-0.01079149,-0.16822914,-0.02248296,-0.0456198 4,-0.01404031,0.02810772,-0.01425316,-0.09303563,0.02825212,-0.0122641 6,0.52224369,0.00184153,0.00074365,0.00393730,-0.00342325,-0.00474128, -0.00224487,0.04089757,-0.00721687,0.02590828,-0.03653155,-0.08219304, -0.02307643,0.00259042,0.00540632,0.00039512,0.03014534,-0.15987482,0. 03437043,0.02054332,0.53437672,-0.00061019,0.00009490,-0.00063078,0.00 110593,0.00117683,-0.00049882,-0.01827839,0.00559557,-0.00932698,-0.04 292277,-0.01491192,-0.10735737,-0.00893963,0.01571126,-0.00868153,-0.0 1265114,0.03324456,-0.09699804,-0.05363890,0.02590726,0.56670386,0.005 95504,0.00186708,0.00931069,-0.16142108,0.00526017,0.05066639,-0.04017 893,0.00809587,0.00424825,-0.00198027,-0.00452930,0.00336437,0.0000410 8,0.00019550,-0.00002539,-0.00020502,-0.00036894,-0.00013692,-0.000212 10,0.00111727,-0.00009149,0.53432619,0.00035530,0.02929293,-0.00154027 ,0.00896457,-0.09727083,0.00043879,0.00476413,0.01750943,-0.00317480,- 0.00357241,0.00104446,0.00013128,0.00000460,0.00006585,-0.00001509,-0. 00013668,-0.00013414,-0.00010738,-0.00000820,0.00055930,0.00003205,0.0 1038636,0.53410821,0.03429502,-0.00581509,-0.04208071,0.04750434,-0.00 072933,-0.10741653,-0.02230949,0.00232821,0.00986876,-0.00024565,-0.00 281319,0.00166506,0.00000236,0.00004662,-0.00002191,-0.00002193,-0.000 08144,-0.00010713,-0.00011392,0.00040036,-0.00036625,0.06995916,-0.007 78224,0.56065759,0.00424281,0.00022139,0.00038196,-0.02083343,-0.00238 953,-0.02055171,-0.00717574,0.00189774,0.00250270,0.00017330,-0.002199 42,0.00123578,0.00001615,0.00007729,-0.00000973,-0.00007122,-0.0001456 9,-0.00005658,-0.00003950,0.00037602,-0.00008385,-0.23496723,-0.016963 35,-0.12692388,0.25413250,-0.00038595,-0.00034392,0.00055266,0.0035975 7,-0.00254605,0.00177028,0.00119948,0.00216925,-0.00087715,-0.00050088 ,0.00014301,0.00044586,0.00000201,-0.00000288,-0.00000923,-0.00003489, 0.00001286,0.00000858,0.00006729,0.00010212,-0.00013990,-0.01748806,-0 .05203773,-0.01094191,0.01799939,0.04962806,-0.00101348,-0.00025951,0. 00103575,0.01622910,0.00229515,0.01190193,0.00567814,-0.00106079,0.000 02336,0.00036874,0.00092957,-0.00076790,-0.00000102,-0.00002257,0.0000 0897,0.00005228,0.00003117,0.00004223,-0.00001912,-0.00025526,0.000085 59,-0.13354633,-0.01107089,-0.14209771,0.14047526,0.01276253,0.1486365 6,-0.00367635,0.00448479,0.00390057,0.00611777,-0.02529025,0.01902426, 0.00055007,0.00314727,-0.00327027,-0.00208834,-0.00078957,0.00157058,- 0.00000548,-0.00000800,-0.00001730,-0.00009054,0.00003728,-0.00002459, 0.00001270,0.00033336,-0.00032353,-0.05240387,-0.00361050,-0.00006134, 0.00254607,0.02069839,-0.01734996,0.04974940,0.00101161,-0.00126078,-0 .00191587,0.00018258,0.00449119,-0.00359938,-0.00171170,-0.00102381,-0 .00004573,0.00084637,-0.00012306,0.00024737,-0.00000176,0.00000361,0.0 0000460,-0.00000850,-0.00000347,-0.00001507,0.00006210,0.00002694,-0.0 0005949,-0.00203316,-0.17723932,0.13556047,0.00108569,0.00262214,-0.00 365099,0.00037923,0.19294741,0.00485098,-0.00231548,-0.00132315,-0.003 49735,0.01370274,-0.01701181,0.00007177,-0.00127177,0.00133666,-0.0000 7063,0.00041581,-0.00044959,0.00000675,0.00000745,0.00000845,0.0000357 0,-0.00002241,0.00002149,-0.00006798,-0.00019366,0.00035449,0.00024887 ,0.13756999,-0.17871216,0.00183878,0.01217326,-0.01138963,-0.00240623, -0.14826176,0.19428109,-0.00244494,-0.00396918,0.00246796,0.00299230,0 .03010019,0.01197758,-0.00131807,-0.00373219,-0.00104095,0.00069746,-0 .00009014,0.00015202,-0.00000258,-0.00000693,0.00000629,0.00001135,0.0 0001839,-0.00000654,-0.00000404,-0.00007369,0.00010942,-0.04892524,-0. 00027967,-0.00255413,0.00175234,-0.02504939,-0.01074410,-0.00039445,-0 .00046330,-0.00071717,0.04754956,0.00030192,-0.00057647,0.00148132,-0. 00021952,-0.00034913,-0.00215763,-0.00004822,0.00065667,0.00041562,0.0 0022563,-0.00044452,0.00051002,0.00000252,-0.00000490,-0.00000473,0.00 000487,0.00000395,0.00001691,0.00003152,-0.00001824,-0.00014593,-0.003 29094,-0.25497901,-0.11118539,-0.00048562,-0.00007251,0.00074509,-0.00 020630,-0.02076830,-0.01139152,0.00356953,0.27633968,0.00372880,0.0034 6296,-0.00109733,-0.00116773,-0.01996937,-0.01291244,-0.00005760,0.002 42156,0.00023273,-0.00052808,0.00015829,0.00007981,0.00000057,0.000016 15,-0.00000119,-0.00002918,-0.00003185,-0.00001322,-0.00000219,0.00010 397,0.00011561,-0.00322568,-0.11445918,-0.10074975,0.00157102,-0.01554 770,-0.00780920,-0.00038524,0.02199317,0.01241693,0.00031290,0.1218512 2,0.10972174,0.00019515,-0.00073420,-0.00119570,0.00221432,0.00206585, 0.00441856,-0.00241252,0.01385310,0.00103682,-0.05948627,0.01567286,0. 02633308,-0.00010192,-0.00004013,0.00001136,0.00124804,-0.00130140,0.0 0033145,0.00409709,-0.01878149,-0.02405596,-0.00050593,-0.00041791,-0. 00008391,-0.00012739,0.00003759,0.00000540,0.00007603,0.00012353,0.000 01054,0.00008421,-0.00002083,-0.00008089,0.06046181,0.00023382,0.00017 601,0.00344106,-0.00675442,-0.00096819,-0.00785561,0.01612120,-0.03645 597,-0.00843551,0.01604010,-0.14279892,-0.11877429,-0.00015419,0.00025 924,0.00022372,0.00003664,0.00037734,0.00017473,-0.00025983,-0.0021723 6,-0.00521593,0.00063147,0.00008721,0.00034753,0.00032213,0.00012730,- 0.00016490,0.00018562,0.00003193,-0.00003391,-0.00007856,0.00011155,0. 00013711,-0.02434025,0.17045648,0.00136059,-0.00041030,0.00033006,0.00 059706,0.00130790,0.00298764,-0.00518987,0.01500992,0.01307454,0.02677 748,-0.12281253,-0.20623445,-0.00021689,0.00038071,0.00018221,0.000791 78,-0.00108142,0.00011212,0.00248576,-0.00974926,-0.01217335,-0.000131 23,-0.00022564,-0.00027905,-0.00012568,-0.00008815,0.00011501,-0.00019 220,-0.00011743,-0.00000225,0.00002543,-0.00001394,-0.00004102,-0.0245 9755,0.12915957,0.21517473,-0.00026802,-0.00029842,-0.00027476,0.00149 827,0.00035532,-0.00085782,0.01089891,0.00580525,-0.00898243,-0.176626 65,-0.05639179,0.10861890,0.00011135,0.00024120,-0.00042684,0.00057648 ,-0.00131980,0.00147514,-0.02126377,-0.00910932,0.01901506,0.00035818, 0.00063864,0.00040217,0.00031541,-0.00020177,-0.00007438,-0.00057054,0 .00050908,-0.00014114,0.00002904,0.00007644,-0.00010693,-0.00204451,-0 .00182804,0.00250377,0.18916873,0.00191087,0.00069414,0.00195625,-0.00 804734,-0.00059030,-0.00313324,-0.01014803,-0.02602797,0.02784526,-0.0 5418874,-0.07622355,0.04316314,0.00010996,0.00005944,-0.00019436,0.000 23860,0.00033440,-0.00019883,-0.00543870,-0.00071001,0.00301126,0.0001 3742,-0.00093813,0.00061896,0.00021079,0.00020743,-0.00030740,0.000640 39,0.00035865,-0.00033927,0.00008001,0.00005033,-0.00009563,0.01365711 ,0.00982874,-0.01268280,0.06126078,0.09211867,-0.00148081,0.00001333,- 0.00109434,0.00630258,0.00043748,0.00167222,-0.00100601,0.01576599,-0. 00849834,0.10835501,0.04397380,-0.14866359,-0.00014215,-0.00024862,0.0 0019755,0.00038499,-0.00055757,0.00073941,-0.01259079,-0.00588885,0.01 101148,-0.00051847,0.00020285,-0.00039611,-0.00023668,-0.00017330,0.00 021322,-0.00052544,-0.00011155,0.00061713,0.00008121,-0.00021009,0.000 09751,0.02009038,0.00705053,-0.01468736,-0.11597363,-0.06021365,0.1585 6673,0.00004200,0.00012853,0.00043287,-0.00009611,-0.00027055,-0.00035 287,0.00202926,0.00008444,0.00224348,0.00297064,-0.02254768,-0.0252640 0,0.00053753,0.00035902,0.00127380,-0.00278810,0.00830128,0.00921181,- 0.05782059,0.02727775,0.03260494,0.00006884,0.00002694,0.00004162,0.00 001582,-0.00000222,0.00001275,-0.00000395,-0.00006051,-0.00002630,-0.0 0003057,0.00003757,-0.00001721,-0.00501418,-0.00043944,-0.00340499,0.0 0170000,0.00019372,0.00066928,0.06153398,-0.00001892,-0.00002581,0.000 00346,0.00031084,0.00014153,0.00024922,-0.00040248,0.00146606,0.000400 04,0.00132654,-0.00553634,-0.00462755,-0.00117405,0.00098978,-0.001019 70,0.00551736,-0.02083161,-0.02050689,0.02507951,-0.16380913,-0.124081 65,-0.00004732,0.00000548,0.00000083,-0.00002056,-0.00000897,0.0000273 5,-0.00002288,-0.00003914,-0.00002387,-0.00001556,0.00002849,-0.000023 98,-0.00093748,0.00046816,-0.00013874,0.00006960,0.00002005,0.00015871 ,-0.02980420,0.18009907,0.00006606,-0.00000234,0.00042289,-0.00013691, 0.00012952,-0.00027714,0.00090807,0.00090002,0.00130808,0.00221503,-0. 01243610,-0.01401991,0.00038210,0.00024423,0.00097781,-0.00276258,0.01 009199,0.01052433,0.03117737,-0.12330403,-0.18446982,-0.00000276,-0.00 007330,0.00003718,0.00000841,0.00002044,0.00000779,0.00000853,-0.00002 722,-0.00004671,-0.00004039,0.00004455,-0.00001329,-0.00341243,-0.0001 6533,-0.00014088,-0.00023381,0.00067614,0.00112869,-0.03032046,0.13620 438,0.19887449,0.00019318,-0.00001328,-0.00001368,-0.00026658,-0.00001 297,-0.00006810,0.00286588,0.00038711,0.00035631,-0.02373957,-0.012859 13,0.02014453,0.00138057,0.00022160,-0.00039466,0.00873934,0.00498735, -0.00924361,-0.16109513,-0.06484840,0.10919970,0.00013577,-0.00013628, 0.00014940,0.00005910,0.00005415,-0.00007359,0.00015211,0.00006713,-0. 00013863,-0.00000510,0.00003267,-0.00001981,0.00148441,0.00034003,-0.0 0015316,-0.00435434,-0.00071153,-0.00373598,-0.00326701,-0.00155227,0. 00314026,0.17749714,-0.00005177,-0.00005669,-0.00019341,0.00029774,0.0 0003308,0.00014779,0.00052598,0.00080102,-0.00055703,-0.00452320,-0.00 341229,0.00449997,-0.00123770,0.00097552,-0.00078678,-0.01872722,-0.01 254520,0.01970390,-0.06607444,-0.08814295,0.06083833,0.00003195,-0.000 00589,0.00002357,-0.00000116,0.00000077,-0.00000100,0.00002200,-0.0000 1953,-0.00001506,0.00000065,0.00001148,-0.00001339,0.00010843,-0.00005 209,0.00046923,-0.00092641,0.00044004,-0.00041057,0.01539342,0.0094761 5,-0.01435944,0.07228835,0.09551489,0.00012445,-0.00001522,0.00009748, -0.00030185,-0.00026064,0.00009044,0.00147518,-0.00086553,0.00085807,- 0.01364855,-0.00694116,0.01080741,0.00111136,-0.00028686,0.00016055,0. 00818956,0.00511376,-0.00906128,0.11160752,0.06214139,-0.15894481,-0.0 0002993,0.00003773,0.00000842,0.00000308,0.00005124,-0.00002256,0.0000 6758,0.00001496,-0.00009577,-0.00002365,0.00003859,-0.00001687,0.00071 557,0.00009770,0.00124472,-0.00378634,-0.00005108,-0.00079952,0.015801 36,0.00941631,-0.01533323,-0.11806430,-0.07056549,0.16953952,-0.000000 43,-0.00002190,-0.00005025,-0.00006522,-0.00002055,0.00002570,0.000053 98,-0.00045715,-0.00024710,0.00030816,0.00110452,0.00141412,0.00342721 ,-0.02085758,-0.02377949,-0.05561894,0.02421393,0.02923361,-0.00285006 ,0.00837933,0.00904704,-0.00000097,0.00000594,-0.00000964,-0.00000132, 0.00000457,-0.00000693,0.00000986,0.00001401,0.00001129,0.00000636,-0. 00001061,0.00000641,-0.00011379,-0.00011295,-0.00062041,-0.00002236,0. 00002608,-0.00004209,-0.00028000,0.00199139,-0.00173433,0.00043766,-0. 00057286,-0.00052511,0.06072767,0.00003934,0.00002591,0.00019845,-0.00 009847,0.00005960,-0.00014573,-0.00009933,0.00062115,0.00041419,-0.000 93352,-0.00034659,-0.00156747,0.00022980,-0.00299396,-0.00345973,0.023 67372,-0.16262736,-0.12157434,0.00581591,-0.02129143,-0.02126214,0.000 00340,-0.00002356,0.00000842,0.00000595,-0.00000375,0.00001140,-0.0000 1558,-0.00001493,-0.00000321,-0.00001293,0.00001405,-0.00000696,0.0006 8531,0.00054528,0.00093376,0.00005377,0.00006049,0.00015848,0.00225077 ,-0.00424164,0.00305412,-0.00075476,0.00098565,-0.00011760,-0.02860975 ,0.17824273,0.00000670,0.00004015,0.00005918,-0.00001810,-0.00011254,- 0.00010662,0.00019532,-0.00009771,0.00011887,-0.00008644,0.00041671,0. 00059622,0.00175360,-0.01068135,-0.01262680,0.02902846,-0.12185285,-0. 18425145,-0.00233771,0.00980332,0.01077435,0.00001485,0.00002134,0.000 01289,0.00000808,-0.00000517,0.00000084,-0.00000525,-0.00000729,-0.000 00814,-0.00000199,0.00000388,-0.00000172,0.00023807,-0.00011141,0.0001 7694,-0.00009022,-0.00007722,-0.00006174,-0.00166195,0.00283377,-0.000 10142,0.00024273,-0.00064385,0.00086935,-0.02713832,0.13381820,0.19956 219,0.00004943,0.00000921,0.00004909,-0.00014675,-0.00006360,-0.000010 74,0.00014029,-0.00014651,0.00014245,0.00087565,0.00046508,-0.00068386 ,-0.02167329,-0.01119472,0.01855416,-0.16094171,-0.06390397,0.10747082 ,0.00877216,0.00476157,-0.00877595,0.00000982,0.00000706,-0.00000878,0 .00000228,-0.00000102,0.00000079,-0.00000199,0.00000081,0.00000336,-0. 00000021,-0.00000324,0.00000539,-0.00008035,-0.00004214,-0.00004077,0. 00016659,-0.00000721,0.00023962,0.00042760,-0.00071483,0.00023426,-0.0 0042989,0.00234747,-0.00157322,-0.00338231,-0.00117742,0.00323413,0.17 846082,0.00004606,-0.00002516,-0.00000468,-0.00009305,0.00008458,-0.00 008687,0.00032468,0.00032550,-0.00038739,-0.00167496,0.00005428,-0.000 02532,-0.00365889,-0.00198895,0.00285997,-0.06395982,-0.08810761,0.059 21785,-0.01950330,-0.01260688,0.02037799,0.00005823,-0.00004054,0.0000 2111,0.00001921,0.00000346,-0.00001505,0.00001526,0.00001789,0.0000077 8,0.00000402,-0.00000771,0.00000804,0.00019357,0.00004577,-0.00002316, 0.00098654,0.00038079,-0.00001882,-0.00054284,0.00097367,-0.00072587,0 .00269401,-0.00448082,0.00235322,0.01564143,0.00956876,-0.01399713,0.0 6995503,0.09477078,-0.00006618,0.00002288,0.00000918,0.00009848,-0.000 02108,-0.00003331,-0.00047911,-0.00036396,0.00027920,0.00170822,0.0004 7671,-0.00034380,-0.01303473,-0.00706742,0.01136816,0.10783725,0.05972 820,-0.15247034,0.00825703,0.00529892,-0.00955507,-0.00004373,0.000027 88,-0.00002396,-0.00001465,-0.00000664,0.00000953,-0.00002264,0.000000 18,0.00001609,0.00000122,-0.00000706,0.00000030,-0.00004117,0.00005481 ,0.00000859,-0.00101698,-0.00001308,0.00010561,-0.00054185,-0.00013480 ,0.00092346,-0.00180539,0.00231818,0.00032401,0.01639845,0.00947106,-0 .01587406,-0.11502642,-0.06909986,0.16438350,-0.00018147,-0.00000828,- 0.00033906,0.00065744,0.00011986,0.00045038,-0.00133017,0.00043952,-0. 00081167,0.00080457,0.00144060,-0.00017972,-0.07903766,0.07648414,-0.0 3334708,-0.00978563,0.02641851,-0.01056303,-0.00530665,-0.00314383,-0. 00265996,-0.00009105,-0.00001957,-0.00001810,-0.00003650,0.00000319,0. 00000527,0.00001524,0.00000077,-0.00000595,0.00000426,-0.00000031,-0.0 0000436,-0.00002275,-0.00004653,-0.00008759,-0.00004354,0.00000489,0.0 0010964,0.00010476,-0.00035332,0.00024576,0.00020743,-0.00000807,-0.00 025768,0.00124736,-0.00031839,0.00029314,0.00082170,0.00022453,0.00092 028,0.08497213,0.00004908,-0.00001486,0.00006986,-0.00023186,0.0000425 4,-0.00015386,0.00006159,-0.00002462,0.00002723,-0.00027513,0.00040707 ,-0.00012167,0.07733022,-0.24534411,0.08708650,-0.00298176,0.00666562, -0.00345399,-0.00077240,0.00053248,-0.00052660,0.00002026,-0.00000569, -0.00000374,0.00000891,-0.00000253,0.00000408,-0.00001365,-0.00000234, 0.00000565,-0.00000322,0.00000127,-0.00000021,0.00009602,0.00001484,0. 00004164,0.00006927,0.00000957,0.00003178,-0.00027219,0.00025158,0.000 04058,-0.00006092,0.00004274,-0.00020080,0.00044890,0.00064212,0.00043 838,0.00070398,0.00041728,0.00004482,-0.08392491,0.26388746,-0.0001196 7,-0.00000543,-0.00022349,0.00044094,0.00006489,0.00030468,-0.00080574 ,0.00026405,-0.00049660,0.00017032,0.00091013,0.00053300,-0.03351813,0 .08657177,-0.08817037,-0.00440634,0.01414358,-0.00696976,-0.00315533,- 0.00194600,-0.00125509,-0.00005805,-0.00001328,-0.00000729,-0.00002350 ,0.00000335,0.00000275,0.00001200,0.00000139,-0.00000605,0.00000168,0. 00000071,-0.00000366,0.00006837,-0.00000465,-0.00004242,-0.00011318,-0 .00003643,-0.00001236,-0.00014960,0.00028616,0.00020079,0.00012179,-0. 00046163,0.00030557,0.00062153,0.00015009,0.00002929,0.00031627,-0.000 40909,0.00068173,0.03959661,-0.09529293,0.09173181,0.00000116,0.000001 11,-0.00007903,0.00006003,0.00001033,0.00011602,-0.00009360,0.00022472 ,-0.00022832,0.00023111,-0.00017301,-0.00011898,-0.17376649,-0.0650303 8,0.11281705,-0.02150834,-0.01061699,0.01847703,0.00097506,-0.00103200 ,0.00171351,0.00000028,-0.00001238,-0.00000503,-0.00000266,0.00000165, -0.00000216,0.00000801,0.00000252,-0.00000234,0.00000116,-0.00000139,0 .00000331,-0.00000171,-0.00001430,0.00002247,0.00037655,0.00010168,0.0 0001600,-0.00003776,0.00008073,-0.00007216,0.00006076,0.00092507,-0.00 090878,0.00134718,0.00005347,-0.00010930,-0.00450685,-0.00077921,-0.00 387044,0.00921488,0.00352867,-0.00786956,0.19048605,-0.00003396,-0.000 00074,-0.00008874,0.00015247,-0.00000191,0.00014309,-0.00019621,0.0000 7514,-0.00013608,0.00021470,-0.00002472,0.00004448,-0.06527943,-0.0850 7181,0.05911100,-0.00390028,-0.00275639,0.00312890,0.00083792,0.000376 85,-0.00053023,-0.00001878,-0.00000082,-0.00000523,-0.00000910,0.00000 175,0.00000004,0.00000717,0.00000010,-0.00000374,0.00000190,-0.0000000 9,-0.00000073,-0.00003332,-0.00002535,-0.00002799,0.00005203,-0.000054 00,0.00004649,0.00004941,0.00004050,-0.00005434,-0.00010216,0.00040289 ,0.00000040,0.00000639,-0.00018875,0.00023839,-0.00086446,0.00076152,- 0.00085394,-0.02089686,-0.00970980,0.01793706,0.07361476,0.08691465,0. 00001486,-0.00000657,0.00004147,-0.00005139,-0.00001182,-0.00005347,0. 00018787,-0.00000489,0.00004228,-0.00022154,-0.00027540,0.00015792,0.1 1351051,0.05928948,-0.15180748,-0.01295177,-0.00648201,0.01157174,0.00 012914,-0.00067198,0.00105459,0.00001008,0.00000558,0.00000504,0.00000 435,0.00000063,-0.00000061,0.00000098,-0.00000376,-0.00000121,-0.00000 108,0.00000219,-0.00000214,0.00000207,-0.00002228,-0.00000047,0.000037 91,0.00007337,-0.00012939,0.00004593,0.00012326,-0.00007833,0.00039441 ,0.00001484,0.00002258,0.00078677,0.00009486,0.00106167,-0.00399710,-0 .00044251,-0.00075716,0.00798116,0.00328660,-0.00804757,-0.12221769,-0 .06521494,0.16213506,-0.00000344,0.00000839,0.00001240,0.00003530,-0.0 0001251,0.00000746,-0.00003227,0.00015805,0.00006680,0.00000002,-0.000 33334,0.00003512,-0.05378204,0.02244783,0.02634365,0.00375408,-0.02029 935,-0.02397147,0.00158506,-0.00131997,0.00023619,-0.00000349,0.000003 42,0.00000174,-0.00000080,-0.00000112,0.00000334,-0.00000174,-0.000006 49,-0.00000432,-0.00000283,0.00000431,-0.00000349,0.00005023,0.0001596 6,0.00019600,-0.00000579,-0.00003075,0.00000334,-0.00009215,0.00068789 ,0.00032998,-0.00005575,0.00018178,0.00002374,-0.00523005,-0.00079128, -0.00356579,0.00143702,0.00004949,0.00074235,-0.00221435,0.00621914,0. 00886961,-0.00284478,0.01639779,0.01633455,0.05740777,-0.00006251,0.00 001233,-0.00007073,0.00021529,-0.00000875,0.00010597,-0.00027699,0.000 11653,-0.00015537,0.00013150,0.00009404,0.00027117,0.02202844,-0.16054 568,-0.12644072,0.00015222,-0.00387464,-0.00353622,0.00008535,0.000652 63,0.00088378,-0.00002847,0.00000280,0.00000148,-0.00001008,0.00000021 ,0.00000197,0.00000596,-0.00000518,-0.00000702,0.00000007,0.00000343,- 0.00000346,0.00011365,-0.00005698,0.00006865,-0.00004236,-0.00001877,- 0.00000644,-0.00016323,0.00053214,-0.00025800,-0.00002069,0.00003125,0 .00003906,-0.00117313,0.00096622,-0.00002764,-0.00013111,-0.00014661,0 .00012420,0.00358408,-0.01781063,-0.02216376,-0.00088505,0.00926099,0. 01024535,-0.02352296,0.17079469,-0.00002586,0.00001231,-0.00000426,0.0 0007880,0.00000414,0.00001075,-0.00018090,0.00019795,-0.00006478,-0.00 004565,0.00008409,0.00029083,0.02585421,-0.12620129,-0.19585995,0.0018 1462,-0.01018131,-0.01257675,0.00112786,-0.00093601,0.00015794,-0.0000 1268,-0.00000541,0.00000361,-0.00000314,0.00000031,0.00000409,-0.00000 051,-0.00000659,-0.00000585,-0.00000571,0.00000617,-0.00000281,0.00020 593,0.00009708,0.00019468,0.00002551,-0.00000142,-0.00000680,-0.000598 61,0.00085368,0.00007523,-0.00003823,-0.00000815,-0.00005411,-0.003391 26,-0.00017584,-0.00022983,-0.00013351,0.00038980,0.00094831,-0.001328 04,0.00867668,0.01144502,0.00231840,-0.01373388,-0.01521453,-0.0256612 3,0.14092772,0.21088920\\-0.00000715,-0.00000183,-0.00000916,0.0000117 1,0.00000836,0.00001146,-0.00001220,-0.00000883,0.00000111,0.00000281, 0.00000317,0.00000003,0.00000008,-0.00000036,0.00000012,0.00000129,-0. 00000014,-0.00000236,-0.00000034,0.00000136,0.00000131,0.00000243,0.00 000236,-0.00000134,0.00000250,-0.00000127,-0.00000119,0.00000034,-0.00 000371,0.00000116,0.00000101,-0.00000150,0.00000156,0.00000021,0.00000 127,-0.00000212,-0.00000289,0.00000112,-0.00000279,-0.00000019,0.00000 008,0.00000065,0.00000074,0.00000033,0.00000119,-0.00000116,-0.0000011 2,0.00000010,0.00000055,0.00000140,0.00000056,0.00000102,-0.00000052,- 0.00000139,-0.00000055,0.00000139,0.00000020,-0.00000019,-0.00000157,0 .00000089\\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 15 minutes 50.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:38:09 2020.