Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359148/Gau-14970.inp" -scrdir="/scratch/webmo-13362/359148/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14971. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------- Methylcyclopentane (C6H12) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 C 4 B7 3 A6 2 D5 0 H 8 B8 4 A7 3 D6 0 H 8 B9 4 A8 3 D7 0 H 8 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 5 D12 0 H 2 B15 1 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54046 B2 1.53618 B3 1.5352 B4 1.5357 B5 1.11611 B6 1.11583 B7 1.53128 B8 1.11427 B9 1.11417 B10 1.1139 B11 1.11853 B12 1.11586 B13 1.11605 B14 1.11658 B15 1.11602 B16 1.11641 B17 1.11611 A1 105.63903 A2 103.29221 A3 102.11843 A4 109.29893 A5 112.49449 A6 113.69071 A7 110.77275 A8 110.71243 A9 111.52928 A10 108.81268 A11 112.97756 A12 109.60187 A13 109.72105 A14 112.57844 A15 110.08245 A16 111.74529 D1 -30.13921 D2 42.36701 D3 78.52081 D4 -161.46459 D5 165.308 D6 62.65409 D7 -177.54659 D8 -57.44262 D9 -72.58431 D10 -152.26687 D11 86.73881 D12 -111.35228 D13 128.63518 D14 125.62239 D15 -114.8269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5405 estimate D2E/DX2 ! ! R2 R(1,5) 1.5385 estimate D2E/DX2 ! ! R3 R(1,17) 1.1164 estimate D2E/DX2 ! ! R4 R(1,18) 1.1161 estimate D2E/DX2 ! ! R5 R(2,3) 1.5362 estimate D2E/DX2 ! ! R6 R(2,15) 1.1166 estimate D2E/DX2 ! ! R7 R(2,16) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5352 estimate D2E/DX2 ! ! R9 R(3,13) 1.1159 estimate D2E/DX2 ! ! R10 R(3,14) 1.116 estimate D2E/DX2 ! ! R11 R(4,5) 1.5357 estimate D2E/DX2 ! ! R12 R(4,8) 1.5313 estimate D2E/DX2 ! ! R13 R(4,12) 1.1185 estimate D2E/DX2 ! ! R14 R(5,6) 1.1161 estimate D2E/DX2 ! ! R15 R(5,7) 1.1158 estimate D2E/DX2 ! ! R16 R(8,9) 1.1143 estimate D2E/DX2 ! ! R17 R(8,10) 1.1142 estimate D2E/DX2 ! ! R18 R(8,11) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.1728 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.0825 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.7453 estimate D2E/DX2 ! ! A4 A(5,1,17) 110.2944 estimate D2E/DX2 ! ! A5 A(5,1,18) 110.9307 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.6398 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.639 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.7211 estimate D2E/DX2 ! ! A9 A(1,2,16) 112.5784 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.2074 estimate D2E/DX2 ! ! A11 A(3,2,16) 111.8881 estimate D2E/DX2 ! ! A12 A(15,2,16) 107.7704 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.2922 estimate D2E/DX2 ! ! A14 A(2,3,13) 112.9776 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.6019 estimate D2E/DX2 ! ! A16 A(4,3,13) 112.752 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.7155 estimate D2E/DX2 ! ! A18 A(13,3,14) 108.4005 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.1184 estimate D2E/DX2 ! ! A20 A(3,4,8) 113.6907 estimate D2E/DX2 ! ! A21 A(3,4,12) 108.8127 estimate D2E/DX2 ! ! A22 A(5,4,8) 113.7347 estimate D2E/DX2 ! ! A23 A(5,4,12) 108.8272 estimate D2E/DX2 ! ! A24 A(8,4,12) 109.3385 estimate D2E/DX2 ! ! A25 A(1,5,4) 104.5178 estimate D2E/DX2 ! ! A26 A(1,5,6) 109.4529 estimate D2E/DX2 ! ! A27 A(1,5,7) 112.9567 estimate D2E/DX2 ! ! A28 A(4,5,6) 109.2989 estimate D2E/DX2 ! ! A29 A(4,5,7) 112.4945 estimate D2E/DX2 ! ! A30 A(6,5,7) 108.0439 estimate D2E/DX2 ! ! A31 A(4,8,9) 110.7727 estimate D2E/DX2 ! ! A32 A(4,8,10) 110.7124 estimate D2E/DX2 ! ! A33 A(4,8,11) 111.5293 estimate D2E/DX2 ! ! A34 A(9,8,10) 108.0104 estimate D2E/DX2 ! ! A35 A(9,8,11) 107.8182 estimate D2E/DX2 ! ! A36 A(10,8,11) 107.8562 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 6.2461 estimate D2E/DX2 ! ! D2 D(5,1,2,15) -111.3523 estimate D2E/DX2 ! ! D3 D(5,1,2,16) 128.6352 estimate D2E/DX2 ! ! D4 D(17,1,2,3) 125.6224 estimate D2E/DX2 ! ! D5 D(17,1,2,15) 8.024 estimate D2E/DX2 ! ! D6 D(17,1,2,16) -111.9886 estimate D2E/DX2 ! ! D7 D(18,1,2,3) -114.8269 estimate D2E/DX2 ! ! D8 D(18,1,2,15) 127.5747 estimate D2E/DX2 ! ! D9 D(18,1,2,16) 7.5621 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 20.0586 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -96.9115 estimate D2E/DX2 ! ! D12 D(2,1,5,7) 142.6669 estimate D2E/DX2 ! ! D13 D(17,1,5,4) -99.1788 estimate D2E/DX2 ! ! D14 D(17,1,5,6) 143.8511 estimate D2E/DX2 ! ! D15 D(17,1,5,7) 23.4295 estimate D2E/DX2 ! ! D16 D(18,1,5,4) 141.6543 estimate D2E/DX2 ! ! D17 D(18,1,5,6) 24.6842 estimate D2E/DX2 ! ! D18 D(18,1,5,7) -95.7374 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -30.1392 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -152.2669 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 86.7388 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 87.8039 estimate D2E/DX2 ! ! D23 D(15,2,3,13) -34.3237 estimate D2E/DX2 ! ! D24 D(15,2,3,14) -155.318 estimate D2E/DX2 ! ! D25 D(16,2,3,4) -152.9693 estimate D2E/DX2 ! ! D26 D(16,2,3,13) 84.903 estimate D2E/DX2 ! ! D27 D(16,2,3,14) -36.0913 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 42.367 estimate D2E/DX2 ! ! D29 D(2,3,4,8) 165.308 estimate D2E/DX2 ! ! D30 D(2,3,4,12) -72.5843 estimate D2E/DX2 ! ! D31 D(13,3,4,5) 164.6457 estimate D2E/DX2 ! ! D32 D(13,3,4,8) -72.4133 estimate D2E/DX2 ! ! D33 D(13,3,4,12) 49.6944 estimate D2E/DX2 ! ! D34 D(14,3,4,5) -74.4308 estimate D2E/DX2 ! ! D35 D(14,3,4,8) 48.5102 estimate D2E/DX2 ! ! D36 D(14,3,4,12) 170.6179 estimate D2E/DX2 ! ! D37 D(3,4,5,1) -38.5554 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 78.5208 estimate D2E/DX2 ! ! D39 D(3,4,5,7) -161.4646 estimate D2E/DX2 ! ! D40 D(8,4,5,1) -161.4665 estimate D2E/DX2 ! ! D41 D(8,4,5,6) -44.3903 estimate D2E/DX2 ! ! D42 D(8,4,5,7) 75.6243 estimate D2E/DX2 ! ! D43 D(12,4,5,1) 76.3853 estimate D2E/DX2 ! ! D44 D(12,4,5,6) -166.5385 estimate D2E/DX2 ! ! D45 D(12,4,5,7) -46.5239 estimate D2E/DX2 ! ! D46 D(3,4,8,9) 62.6541 estimate D2E/DX2 ! ! D47 D(3,4,8,10) -177.5466 estimate D2E/DX2 ! ! D48 D(3,4,8,11) -57.4426 estimate D2E/DX2 ! ! D49 D(5,4,8,9) 178.9726 estimate D2E/DX2 ! ! D50 D(5,4,8,10) -61.2281 estimate D2E/DX2 ! ! D51 D(5,4,8,11) 58.8759 estimate D2E/DX2 ! ! D52 D(12,4,8,9) -59.1622 estimate D2E/DX2 ! ! D53 D(12,4,8,10) 60.6372 estimate D2E/DX2 ! ! D54 D(12,4,8,11) -179.2589 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540464 3 6 0 1.479309 0.000000 1.954581 4 6 0 2.167526 -0.750177 0.805482 5 6 0 1.468800 -0.160759 -0.428513 6 1 0 1.902275 0.842787 -0.653674 7 1 0 1.590315 -0.800878 -1.334359 8 6 0 3.689956 -0.586685 0.788562 9 1 0 4.143567 -1.013729 1.712390 10 1 0 4.133082 -1.112984 -0.087807 11 1 0 3.985277 0.485650 0.728135 12 1 0 1.912481 -1.836682 0.880149 13 1 0 1.653653 -0.478069 2.947653 14 1 0 1.855984 1.049664 1.997918 15 1 0 -0.486941 -0.931496 1.917245 16 1 0 -0.551991 0.870167 1.968955 17 1 0 -0.610709 -0.852325 -0.383345 18 1 0 -0.435284 0.940880 -0.413499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540464 0.000000 3 C 2.451273 1.536180 0.000000 4 C 2.430994 2.408554 1.535199 0.000000 5 C 1.538454 2.461724 2.388533 1.535700 0.000000 6 H 2.180878 3.023769 2.773478 2.176472 1.116111 7 H 2.225089 3.381584 3.386864 2.216903 1.115828 8 C 3.818613 3.811211 2.567247 1.531278 2.568311 9 H 4.596638 4.269234 2.860870 2.190133 3.530638 10 H 4.281216 4.579560 3.528823 2.189294 2.849775 11 H 4.080254 4.096116 2.831943 2.199426 2.844001 12 H 2.793859 2.732581 2.171507 1.118533 2.172135 13 H 3.413469 2.223353 1.115857 2.219685 3.396079 14 H 2.922011 2.180765 1.116045 2.181373 2.739088 15 H 2.186464 1.116585 2.176056 2.883590 3.149848 16 H 2.222312 1.116015 2.209882 3.372678 3.300645 17 H 1.116412 2.190995 3.249696 3.023628 2.191953 18 H 1.116113 2.211944 3.187275 3.334697 2.199857 6 7 8 9 10 6 H 0.000000 7 H 1.806179 0.000000 8 C 2.705410 2.993520 0.000000 9 H 3.750774 3.980839 1.114266 0.000000 10 H 3.020224 2.849029 1.114170 1.802961 0.000000 11 H 2.525043 3.412459 1.113898 1.800542 1.800899 12 H 3.087438 2.465913 2.174925 2.519449 2.528191 13 H 3.843960 4.294629 2.969848 2.830632 3.970479 14 H 2.660053 3.820883 2.739275 3.093890 3.769943 15 H 3.932691 3.860697 4.340426 4.635768 5.039622 16 H 3.591985 4.277119 4.637873 5.065882 5.487538 17 H 3.043282 2.398245 4.465383 5.198201 4.760130 18 H 2.351911 2.825731 4.560264 5.413482 5.019403 11 12 13 14 15 11 H 0.000000 12 H 3.116540 0.000000 13 H 3.360280 2.487447 0.000000 14 H 2.542508 3.095738 1.810221 0.000000 15 H 4.839734 2.766253 2.418570 3.069333 0.000000 16 H 4.719565 3.819182 2.764137 2.414830 1.803578 17 H 4.914128 2.988622 4.045113 3.920784 2.305277 18 H 4.588238 3.860101 4.204095 3.328164 2.990122 16 17 18 16 H 0.000000 17 H 2.916117 0.000000 18 H 2.386359 1.802018 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523654 0.765789 0.008060 2 6 0 -1.513005 -0.773103 -0.060692 3 6 0 -0.054801 -1.188575 0.186032 4 6 0 0.748714 -0.007607 -0.376565 5 6 0 -0.052815 1.199358 0.132514 6 1 0 0.192297 1.378461 1.206547 7 1 0 0.175145 2.133032 -0.434371 8 6 0 2.217072 0.000085 0.057805 9 1 0 2.746224 -0.904065 -0.321797 10 1 0 2.741245 0.898788 -0.340880 11 1 0 2.315084 0.011683 1.167321 12 1 0 0.692963 -0.032840 -1.493423 13 1 0 0.209229 -2.159259 -0.296873 14 1 0 0.128026 -1.279709 1.283221 15 1 0 -1.822576 -1.106861 -1.080267 16 1 0 -2.208979 -1.239780 0.676412 17 1 0 -1.974426 1.187956 -0.921970 18 1 0 -2.123301 1.136911 0.873162 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2130292 2.9391949 2.2219674 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.3143033166 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.08D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22452462. 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(RHF) = -234.192285502 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3270080114D-01 E2= -0.9470301175D-01 alpha-beta T2 = 0.2022745423D+00 E2= -0.5999070896D+00 beta-beta T2 = 0.3270080114D-01 E2= -0.9470301175D-01 ANorm= 0.1125911251D+01 E2 = -0.7893131131D+00 EUMP2 = -0.23498159861556D+03 IDoAtm=111111111111111111 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=22427076. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.66D-03 Max=2.45D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=1.07D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-04 Max=2.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.85D-05 Max=5.53D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-05 Max=9.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.79D-06 Max=2.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.41D-07 Max=5.24D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.57D-07 Max=1.70D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.23D-08 Max=3.93D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-08 Max=7.41D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.38D-10 Max=5.19D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.44D-10 Max=1.23D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.40D-11 Max=1.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22311 -11.21799 -11.21747 -11.21686 -11.21670 Alpha occ. eigenvalues -- -11.21659 -1.12231 -0.99783 -0.95276 -0.88055 Alpha occ. eigenvalues -- -0.76003 -0.75211 -0.64783 -0.61856 -0.58224 Alpha occ. eigenvalues -- -0.57082 -0.54560 -0.51463 -0.47173 -0.46679 Alpha occ. eigenvalues -- -0.45800 -0.44870 -0.44222 -0.43631 Alpha virt. eigenvalues -- 0.21632 0.23940 0.25455 0.28771 0.29611 Alpha virt. eigenvalues -- 0.31114 0.32225 0.33202 0.33482 0.34262 Alpha virt. eigenvalues -- 0.34970 0.38045 0.38384 0.40934 0.42556 Alpha virt. eigenvalues -- 0.44623 0.48716 0.49620 0.71833 0.73255 Alpha virt. eigenvalues -- 0.75022 0.76062 0.76659 0.79162 0.88233 Alpha virt. eigenvalues -- 0.90555 0.91514 0.94521 0.94985 0.97091 Alpha virt. eigenvalues -- 0.98628 1.01796 1.04324 1.09108 1.10591 Alpha virt. eigenvalues -- 1.13314 1.13523 1.13631 1.14277 1.16429 Alpha virt. eigenvalues -- 1.17767 1.18634 1.19106 1.19535 1.20168 Alpha virt. eigenvalues -- 1.22891 1.23282 1.26858 1.47609 1.55495 Alpha virt. eigenvalues -- 1.58632 1.62634 1.67272 1.88685 1.91280 Alpha virt. eigenvalues -- 1.98730 2.03172 2.08860 2.11089 2.15047 Alpha virt. eigenvalues -- 2.18682 2.20816 2.23685 2.27944 2.30881 Alpha virt. eigenvalues -- 2.32372 2.35011 2.39562 2.44365 2.47905 Alpha virt. eigenvalues -- 2.51899 2.54554 2.55817 2.62466 2.68543 Alpha virt. eigenvalues -- 2.73320 2.80229 2.83136 2.88382 2.96629 Alpha virt. eigenvalues -- 2.99229 3.03015 3.10897 3.22369 4.57293 Alpha virt. eigenvalues -- 4.66127 4.70785 4.77814 5.04839 5.06890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150787 0.318838 -0.065596 -0.070846 0.328809 -0.043005 2 C 0.318838 5.146900 0.336793 -0.077667 -0.061843 0.002409 3 C -0.065596 0.336793 5.153580 0.354173 -0.092615 -0.001490 4 C -0.070846 -0.077667 0.354173 5.100819 0.354237 -0.045332 5 C 0.328809 -0.061843 -0.092615 0.354237 5.157115 0.398250 6 H -0.043005 0.002409 -0.001490 -0.045332 0.398250 0.559348 7 H -0.032282 0.003731 0.005241 -0.034517 0.395061 -0.024777 8 C 0.004677 0.004839 -0.055857 0.348410 -0.054969 -0.003924 9 H -0.000146 -0.000029 -0.003531 -0.037421 0.004478 0.000012 10 H -0.000017 -0.000155 0.004505 -0.037738 -0.003635 0.000089 11 H -0.000019 -0.000003 -0.004043 -0.037812 -0.003932 0.003070 12 H -0.000013 -0.000934 -0.044404 0.401710 -0.044385 0.004332 13 H 0.004043 -0.031770 0.394318 -0.034351 0.005155 -0.000124 14 H 0.001519 -0.043105 0.396351 -0.044522 -0.001962 0.002061 15 H -0.041328 0.399845 -0.041268 -0.000505 0.003154 -0.000053 16 H -0.035155 0.398982 -0.035940 0.004982 0.003184 -0.000140 17 H 0.399610 -0.039478 0.003890 0.001046 -0.038797 0.003537 18 H 0.399880 -0.036910 0.002580 0.004560 -0.037679 -0.006011 7 8 9 10 11 12 1 C -0.032282 0.004677 -0.000146 -0.000017 -0.000019 -0.000013 2 C 0.003731 0.004839 -0.000029 -0.000155 -0.000003 -0.000934 3 C 0.005241 -0.055857 -0.003531 0.004505 -0.004043 -0.044404 4 C -0.034517 0.348410 -0.037421 -0.037738 -0.037812 0.401710 5 C 0.395061 -0.054969 0.004478 -0.003635 -0.003932 -0.044385 6 H -0.024777 -0.003924 0.000012 0.000089 0.003070 0.004332 7 H 0.533643 -0.000116 -0.000106 0.001190 0.000038 -0.003745 8 C -0.000116 5.097093 0.389471 0.389492 0.388356 -0.037042 9 H -0.000106 0.389471 0.548056 -0.026930 -0.027338 -0.002307 10 H 0.001190 0.389492 -0.026930 0.548516 -0.027303 -0.002231 11 H 0.000038 0.388356 -0.027338 -0.027303 0.550550 0.003847 12 H -0.003745 -0.037042 -0.002307 -0.002231 0.003847 0.569458 13 H -0.000088 -0.000201 0.001216 -0.000099 0.000057 -0.003424 14 H -0.000114 -0.003782 0.000115 -0.000013 0.002946 0.004362 15 H -0.000178 -0.000111 0.000001 0.000003 -0.000002 0.001312 16 H -0.000050 -0.000093 -0.000001 0.000002 0.000000 -0.000073 17 H -0.004715 -0.000088 0.000003 -0.000001 -0.000002 0.000558 18 H 0.001245 -0.000114 0.000002 -0.000001 0.000000 -0.000055 13 14 15 16 17 18 1 C 0.004043 0.001519 -0.041328 -0.035155 0.399610 0.399880 2 C -0.031770 -0.043105 0.399845 0.398982 -0.039478 -0.036910 3 C 0.394318 0.396351 -0.041268 -0.035940 0.003890 0.002580 4 C -0.034351 -0.044522 -0.000505 0.004982 0.001046 0.004560 5 C 0.005155 -0.001962 0.003154 0.003184 -0.038797 -0.037679 6 H -0.000124 0.002061 -0.000053 -0.000140 0.003537 -0.006011 7 H -0.000088 -0.000114 -0.000178 -0.000050 -0.004715 0.001245 8 C -0.000201 -0.003782 -0.000111 -0.000093 -0.000088 -0.000114 9 H 0.001216 0.000115 0.000001 -0.000001 0.000003 0.000002 10 H -0.000099 -0.000013 0.000003 0.000002 -0.000001 -0.000001 11 H 0.000057 0.002946 -0.000002 0.000000 -0.000002 0.000000 12 H -0.003424 0.004362 0.001312 -0.000073 0.000558 -0.000055 13 H 0.534724 -0.024920 -0.004336 0.000601 -0.000143 -0.000063 14 H -0.024920 0.561922 0.003938 -0.004868 -0.000060 0.000071 15 H -0.004336 0.003938 0.551847 -0.024801 -0.007066 0.002907 16 H 0.000601 -0.004868 -0.024801 0.535082 0.002198 -0.005100 17 H -0.000143 -0.000060 -0.007066 0.002198 0.545956 -0.025024 18 H -0.000063 0.000071 0.002907 -0.005100 -0.025024 0.539497 Mulliken charges: 1 1 C -0.319755 2 C -0.320444 3 C -0.306687 4 C -0.149226 5 C -0.309624 6 H 0.151747 7 H 0.160539 8 C -0.466042 9 H 0.154455 10 H 0.154326 11 H 0.151589 12 H 0.153034 13 H 0.159404 14 H 0.150064 15 H 0.156639 16 H 0.161189 17 H 0.158575 18 H 0.160216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000963 2 C -0.002616 3 C 0.002781 4 C 0.003808 5 C 0.002662 8 C -0.005672 Electronic spatial extent (au): = 640.5949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0242 Y= -0.0026 Z= -0.0664 Tot= 0.0707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8707 YY= -41.0158 ZZ= -39.6351 XY= -0.0056 XZ= -0.2608 YZ= -0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0302 YY= -0.1753 ZZ= 1.2055 XY= -0.0056 XZ= -0.2608 YZ= -0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3560 YYY= -0.1757 ZZZ= 0.4792 XYY= 1.1576 XXY= -0.1173 XXZ= 0.1332 XZZ= -1.0290 YZZ= 0.1904 YYZ= -1.6139 XYZ= 0.2013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -554.6587 YYYY= -262.7930 ZZZZ= -92.8651 XXXY= 0.3087 XXXZ= -4.1796 YYYX= -0.1389 YYYZ= -0.3617 ZZZX= 1.5733 ZZZY= 0.2645 XXYY= -133.2605 XXZZ= -103.1627 YYZZ= -58.5991 XXYZ= -0.6036 YYXZ= -2.1728 ZZXY= -0.0995 N-N= 2.523143033166D+02 E-N=-1.048723441834D+03 KE= 2.336657440264D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013604916 0.000837861 -0.013755979 2 6 -0.010599550 -0.000878603 0.014718896 3 6 0.001996272 0.000134881 0.006783335 4 6 0.006256479 0.000953550 0.000584986 5 6 0.004923252 0.000130389 -0.008172265 6 1 -0.002034480 -0.011769440 0.001927299 7 1 -0.000760717 0.009097971 0.009618362 8 6 0.008243901 -0.004655896 -0.000098216 9 1 -0.004079665 0.004742381 -0.010590275 10 1 -0.003710674 0.005869515 0.010006563 11 1 -0.005184913 -0.011186172 0.000523249 12 1 0.002458861 0.011546560 -0.000324517 13 1 -0.001495919 0.007391832 -0.010807761 14 1 -0.001223457 -0.011787970 -0.000195552 15 1 0.004295059 0.012532928 -0.003072453 16 1 0.005106493 -0.012172607 -0.004526168 17 1 0.005913209 0.012211688 0.003352611 18 1 0.003500765 -0.012998868 0.004027884 ------------------------------------------------------------------- Cartesian Forces: Max 0.014718896 RMS 0.007423918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013815560 RMS 0.004451505 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00352 0.00499 0.02009 0.02078 Eigenvalues --- 0.03885 0.03938 0.04115 0.04263 0.04909 Eigenvalues --- 0.05171 0.05472 0.05498 0.05540 0.05553 Eigenvalues --- 0.05675 0.06296 0.06784 0.06970 0.07141 Eigenvalues --- 0.07212 0.08743 0.09400 0.11261 0.13268 Eigenvalues --- 0.16000 0.16000 0.16000 0.19099 0.20378 Eigenvalues --- 0.26634 0.26815 0.27790 0.28660 0.28791 Eigenvalues --- 0.29306 0.31713 0.31913 0.31930 0.31961 Eigenvalues --- 0.31961 0.31968 0.31971 0.31988 0.31991 Eigenvalues --- 0.32153 0.32162 0.32191 RFO step: Lambda=-7.32579449D-03 EMin= 2.84241003D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01708732 RMS(Int)= 0.00020026 Iteration 2 RMS(Cart)= 0.00019432 RMS(Int)= 0.00006694 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91105 0.00523 0.00000 0.01870 0.01863 2.92969 R2 2.90726 0.00329 0.00000 0.01165 0.01162 2.91888 R3 2.10971 -0.01371 0.00000 -0.04197 -0.04197 2.06774 R4 2.10915 -0.01382 0.00000 -0.04226 -0.04226 2.06689 R5 2.90296 0.00099 0.00000 0.00338 0.00338 2.90633 R6 2.11004 -0.01337 0.00000 -0.04094 -0.04094 2.06910 R7 2.10896 -0.01375 0.00000 -0.04206 -0.04206 2.06690 R8 2.90111 -0.00281 0.00000 -0.01040 -0.01034 2.89076 R9 2.10866 -0.01302 0.00000 -0.03979 -0.03979 2.06888 R10 2.10902 -0.01151 0.00000 -0.03519 -0.03519 2.07383 R11 2.90205 -0.00216 0.00000 -0.00764 -0.00760 2.89446 R12 2.89370 -0.00526 0.00000 -0.01751 -0.01751 2.87618 R13 2.11372 -0.01180 0.00000 -0.03636 -0.03636 2.07736 R14 2.10914 -0.01176 0.00000 -0.03597 -0.03597 2.07317 R15 2.10861 -0.01311 0.00000 -0.04006 -0.04006 2.06855 R16 2.10566 -0.01226 0.00000 -0.03728 -0.03728 2.06838 R17 2.10548 -0.01212 0.00000 -0.03684 -0.03684 2.06863 R18 2.10496 -0.01217 0.00000 -0.03697 -0.03697 2.06799 A1 1.85306 -0.00237 0.00000 -0.00836 -0.00837 1.84470 A2 1.92130 0.00124 0.00000 0.00906 0.00908 1.93038 A3 1.95032 0.00084 0.00000 0.00562 0.00564 1.95596 A4 1.92500 0.00117 0.00000 0.00883 0.00884 1.93384 A5 1.93611 0.00110 0.00000 0.00807 0.00808 1.94419 A6 1.87867 -0.00187 0.00000 -0.02227 -0.02226 1.85641 A7 1.84375 -0.00174 0.00000 -0.00605 -0.00605 1.83770 A8 1.91499 0.00136 0.00000 0.00978 0.00979 1.92478 A9 1.96486 0.00025 0.00000 0.00242 0.00243 1.96729 A10 1.90603 0.00060 0.00000 0.00638 0.00638 1.91241 A11 1.95282 0.00127 0.00000 0.00901 0.00901 1.96183 A12 1.88095 -0.00165 0.00000 -0.02048 -0.02046 1.86048 A13 1.80279 0.00300 0.00000 0.01366 0.01372 1.81651 A14 1.97183 -0.00125 0.00000 0.00131 0.00115 1.97298 A15 1.91291 0.00111 0.00000 0.01621 0.01634 1.92925 A16 1.96789 -0.00008 0.00000 0.00708 0.00691 1.97481 A17 1.91490 -0.00238 0.00000 -0.02152 -0.02165 1.89324 A18 1.89195 -0.00035 0.00000 -0.01574 -0.01578 1.87617 A19 1.78230 -0.00067 0.00000 -0.00192 -0.00210 1.78021 A20 1.98428 0.00163 0.00000 0.01836 0.01823 2.00251 A21 1.89914 -0.00076 0.00000 -0.01342 -0.01340 1.88574 A22 1.98505 0.00063 0.00000 0.01298 0.01280 1.99784 A23 1.89939 -0.00004 0.00000 -0.00642 -0.00643 1.89296 A24 1.90832 -0.00085 0.00000 -0.01059 -0.01044 1.89788 A25 1.82418 0.00236 0.00000 0.01088 0.01093 1.83511 A26 1.91031 0.00130 0.00000 0.01739 0.01747 1.92778 A27 1.97147 -0.00102 0.00000 0.00123 0.00113 1.97259 A28 1.90763 -0.00216 0.00000 -0.01836 -0.01849 1.88914 A29 1.96340 0.00011 0.00000 0.00595 0.00583 1.96923 A30 1.88572 -0.00054 0.00000 -0.01645 -0.01649 1.86923 A31 1.93335 0.00172 0.00000 0.01146 0.01140 1.94475 A32 1.93230 0.00206 0.00000 0.01352 0.01347 1.94576 A33 1.94655 -0.00363 0.00000 -0.02409 -0.02403 1.92252 A34 1.88514 -0.00138 0.00000 -0.00363 -0.00378 1.88136 A35 1.88178 0.00070 0.00000 0.00193 0.00198 1.88376 A36 1.88245 0.00052 0.00000 0.00081 0.00088 1.88332 D1 0.10902 -0.00023 0.00000 -0.00135 -0.00135 0.10766 D2 -1.94346 -0.00066 0.00000 -0.01044 -0.01044 -1.95391 D3 2.24511 0.00032 0.00000 0.00717 0.00717 2.25227 D4 2.19252 0.00045 0.00000 0.00919 0.00918 2.20171 D5 0.14004 0.00002 0.00000 0.00010 0.00010 0.14014 D6 -1.95457 0.00100 0.00000 0.01770 0.01771 -1.93686 D7 -2.00411 -0.00054 0.00000 -0.00911 -0.00911 -2.01322 D8 2.22660 -0.00097 0.00000 -0.01820 -0.01820 2.20840 D9 0.13198 0.00002 0.00000 -0.00059 -0.00059 0.13139 D10 0.35009 -0.00033 0.00000 -0.00463 -0.00459 0.34550 D11 -1.69142 0.00033 0.00000 0.00274 0.00270 -1.68872 D12 2.49001 0.00078 0.00000 0.01068 0.01070 2.50071 D13 -1.73100 -0.00106 0.00000 -0.01531 -0.01528 -1.74627 D14 2.51068 -0.00040 0.00000 -0.00794 -0.00798 2.50269 D15 0.40892 0.00006 0.00000 0.00000 0.00002 0.40894 D16 2.47233 -0.00017 0.00000 0.00160 0.00163 2.47396 D17 0.43082 0.00049 0.00000 0.00898 0.00893 0.43975 D18 -1.67093 0.00094 0.00000 0.01691 0.01693 -1.65401 D19 -0.52603 0.00010 0.00000 0.00439 0.00435 -0.52168 D20 -2.65756 -0.00108 0.00000 -0.01378 -0.01381 -2.67137 D21 1.51388 -0.00058 0.00000 -0.00606 -0.00601 1.50787 D22 1.53247 0.00105 0.00000 0.01577 0.01573 1.54820 D23 -0.59906 -0.00013 0.00000 -0.00241 -0.00243 -0.60149 D24 -2.71081 0.00037 0.00000 0.00531 0.00537 -2.70544 D25 -2.66982 0.00018 0.00000 0.00007 0.00003 -2.66979 D26 1.48184 -0.00099 0.00000 -0.01811 -0.01813 1.46371 D27 -0.62991 -0.00050 0.00000 -0.01039 -0.01033 -0.64024 D28 0.73944 -0.00008 0.00000 -0.00697 -0.00700 0.73244 D29 2.88517 0.00113 0.00000 0.01749 0.01744 2.90261 D30 -1.26684 0.00058 0.00000 0.00650 0.00639 -1.26045 D31 2.87361 0.00031 0.00000 0.00728 0.00733 2.88094 D32 -1.26385 0.00151 0.00000 0.03174 0.03177 -1.23208 D33 0.86733 0.00097 0.00000 0.02075 0.02072 0.88805 D34 -1.29906 -0.00187 0.00000 -0.02317 -0.02307 -1.32213 D35 0.84666 -0.00066 0.00000 0.00128 0.00136 0.84803 D36 2.97784 -0.00121 0.00000 -0.00971 -0.00968 2.96816 D37 -0.67292 0.00050 0.00000 0.00832 0.00834 -0.66458 D38 1.37045 0.00223 0.00000 0.02556 0.02548 1.39592 D39 -2.81809 0.00014 0.00000 -0.00381 -0.00385 -2.82194 D40 -2.81812 -0.00138 0.00000 -0.01980 -0.01973 -2.83786 D41 -0.77476 0.00034 0.00000 -0.00255 -0.00260 -0.77735 D42 1.31989 -0.00174 0.00000 -0.03193 -0.03193 1.28797 D43 1.33317 -0.00069 0.00000 -0.01028 -0.01020 1.32297 D44 -2.90665 0.00104 0.00000 0.00697 0.00694 -2.89971 D45 -0.81200 -0.00105 0.00000 -0.02241 -0.02239 -0.83439 D46 1.09352 -0.00080 0.00000 -0.01914 -0.01931 1.07422 D47 -3.09877 -0.00006 0.00000 -0.00737 -0.00742 -3.10619 D48 -1.00256 -0.00043 0.00000 -0.01326 -0.01337 -1.01594 D49 3.12366 -0.00007 0.00000 0.00053 0.00059 3.12425 D50 -1.06863 0.00067 0.00000 0.01230 0.01247 -1.05616 D51 1.02758 0.00030 0.00000 0.00641 0.00652 1.03410 D52 -1.03257 -0.00031 0.00000 -0.00664 -0.00670 -1.03928 D53 1.05832 0.00043 0.00000 0.00513 0.00518 1.06350 D54 -3.12866 0.00006 0.00000 -0.00076 -0.00077 -3.12943 Item Value Threshold Converged? Maximum Force 0.013816 0.000450 NO RMS Force 0.004452 0.000300 NO Maximum Displacement 0.061060 0.001800 NO RMS Displacement 0.017118 0.001200 NO Predicted change in Energy=-3.786618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008158 -0.001672 -0.004469 2 6 0 -0.006543 -0.003602 1.545853 3 6 0 1.477385 -0.001014 1.949944 4 6 0 2.175943 -0.737556 0.805573 5 6 0 1.470152 -0.157855 -0.424000 6 1 0 1.911991 0.822057 -0.643369 7 1 0 1.598359 -0.776158 -1.318133 8 6 0 3.691225 -0.595701 0.787941 9 1 0 4.142141 -1.009637 1.695327 10 1 0 4.132299 -1.112349 -0.070453 11 1 0 3.970300 0.460558 0.724686 12 1 0 1.921956 -1.804371 0.881974 13 1 0 1.655849 -0.458322 2.928520 14 1 0 1.863707 1.025381 1.990023 15 1 0 -0.488306 -0.910894 1.924765 16 1 0 -0.555543 0.842043 1.969872 17 1 0 -0.611004 -0.829499 -0.389901 18 1 0 -0.444453 0.913957 -0.413813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550324 0.000000 3 C 2.454907 1.537966 0.000000 4 C 2.442946 2.418666 1.529726 0.000000 5 C 1.544604 2.466727 2.379131 1.531680 0.000000 6 H 2.184878 3.025752 2.755286 2.145110 1.097074 7 H 2.215048 3.372680 3.360924 2.201186 1.094627 8 C 3.829649 3.820798 2.570017 1.522010 2.567815 9 H 4.596768 4.271537 2.860607 2.175230 3.515195 10 H 4.287346 4.579495 3.516481 2.176056 2.850101 11 H 4.071050 4.087179 2.815835 2.159106 2.820045 12 H 2.785828 2.720774 2.142498 1.099291 2.149583 13 H 3.402921 2.209544 1.094802 2.203491 3.371076 14 H 2.921766 2.180351 1.097423 2.146709 2.717065 15 H 2.186131 1.094920 2.166209 2.894971 3.149496 16 H 2.215741 1.093759 2.200895 3.363293 3.291483 17 H 1.094202 2.189662 3.243861 3.033922 2.187116 18 H 1.093752 2.207707 3.180878 3.328794 2.194220 6 7 8 9 10 6 H 0.000000 7 H 1.762942 0.000000 8 C 2.687817 2.974592 0.000000 9 H 3.714588 3.950478 1.094539 0.000000 10 H 2.999987 2.844394 1.094674 1.768792 0.000000 11 H 2.497777 3.365810 1.094334 1.770069 1.769894 12 H 3.037251 2.449980 2.144770 2.494468 2.504322 13 H 3.803074 4.258919 2.956976 2.829552 3.943906 14 H 2.641670 3.776222 2.722633 3.069105 3.736570 15 H 3.919165 3.858589 4.342833 4.637179 5.037010 16 H 3.594183 4.250747 4.636713 5.056909 5.473430 17 H 3.026117 2.397028 4.466670 5.193554 4.762454 18 H 2.369382 2.801315 4.563673 5.402363 5.017018 11 12 13 14 15 11 H 0.000000 12 H 3.057835 0.000000 13 H 3.325343 2.463942 0.000000 14 H 2.521475 3.039517 1.767869 0.000000 15 H 4.816662 2.774000 2.410342 3.047194 0.000000 16 H 4.709487 3.784842 2.738651 2.426271 1.754806 17 H 4.888240 2.997319 4.035878 3.902411 2.319344 18 H 4.581680 3.829916 4.179188 3.334433 2.966640 16 17 18 16 H 0.000000 17 H 2.892344 0.000000 18 H 2.387356 1.751556 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530245 0.771544 0.004232 2 6 0 -1.518808 -0.777278 -0.063020 3 6 0 -0.056776 -1.183396 0.187724 4 6 0 0.755122 -0.009658 -0.362931 5 6 0 -0.050419 1.195092 0.132776 6 1 0 0.207855 1.371682 1.184291 7 1 0 0.180725 2.114644 -0.414220 8 6 0 2.220532 -0.000441 0.048171 9 1 0 2.743710 -0.889992 -0.316519 10 1 0 2.741556 0.878577 -0.344476 11 1 0 2.305979 0.017165 1.139022 12 1 0 0.696326 -0.039985 -1.460229 13 1 0 0.206527 -2.141799 -0.271326 14 1 0 0.140159 -1.267917 1.264019 15 1 0 -1.828361 -1.116310 -1.057043 16 1 0 -2.207470 -1.236220 0.652120 17 1 0 -1.977815 1.192946 -0.900964 18 1 0 -2.125633 1.142037 0.843601 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2832275 2.9365312 2.2177108 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.2648174005 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.14D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000903 -0.000132 0.000360 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22452426. 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(RHF) = -234.198933170 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3242086033D-01 E2= -0.9460186846D-01 alpha-beta T2 = 0.1990206320D+00 E2= -0.5970028028D+00 beta-beta T2 = 0.3242086033D-01 E2= -0.9460186846D-01 ANorm= 0.1124216328D+01 E2 = -0.7862065397D+00 EUMP2 = -0.23498513970955D+03 IDoAtm=111111111111111111 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=22427131. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=2.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.28D-03 Max=1.11D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.52D-05 Max=6.15D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=9.09D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.67D-07 Max=5.02D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.46D-08 Max=3.71D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-09 Max=6.02D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.08D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.05D-10 Max=4.72D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.27D-10 Max=1.02D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.05D-11 Max=1.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063930 -0.000240844 -0.000902785 2 6 0.001719237 -0.000296834 0.001042160 3 6 -0.000902548 -0.000222442 -0.000807413 4 6 -0.000154670 -0.000844606 0.000183161 5 6 -0.000489925 -0.000109267 0.000675721 6 1 -0.000287100 0.000755619 -0.000275250 7 1 -0.000024702 -0.000158149 -0.000524481 8 6 -0.000240412 -0.000012655 -0.000009554 9 1 -0.000189467 -0.000070079 0.000269556 10 1 -0.000274062 -0.000125032 -0.000206764 11 1 0.000396059 0.000887060 -0.000090972 12 1 -0.000677138 -0.000677360 -0.000065755 13 1 0.000120963 0.000036159 0.000578224 14 1 -0.000183267 0.000816311 0.000283646 15 1 -0.000039037 -0.000370441 -0.000157728 16 1 -0.000038746 0.000558893 -0.000113983 17 1 0.000125114 -0.000492879 -0.000020122 18 1 0.000075772 0.000566547 0.000142337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719237 RMS 0.000519366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531331 RMS 0.000331981 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-03 DEPred=-3.79D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4984D-01 Trust test= 9.35D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00352 0.00494 0.01971 0.02058 Eigenvalues --- 0.03836 0.03876 0.04062 0.04173 0.04874 Eigenvalues --- 0.05156 0.05442 0.05517 0.05581 0.05587 Eigenvalues --- 0.05636 0.06307 0.06970 0.07119 0.07158 Eigenvalues --- 0.07186 0.08873 0.09425 0.11287 0.13407 Eigenvalues --- 0.15994 0.16000 0.16086 0.19365 0.20355 Eigenvalues --- 0.26713 0.26800 0.27807 0.28433 0.28758 Eigenvalues --- 0.29293 0.31711 0.31880 0.31923 0.31951 Eigenvalues --- 0.31964 0.31967 0.31982 0.31989 0.32099 Eigenvalues --- 0.32118 0.32158 0.33594 RFO step: Lambda=-6.06836931D-05 EMin= 2.84108249D-03 Quartic linear search produced a step of -0.04597. Iteration 1 RMS(Cart)= 0.00841513 RMS(Int)= 0.00003200 Iteration 2 RMS(Cart)= 0.00003772 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92969 0.00049 -0.00086 0.00340 0.00256 2.93225 R2 2.91888 -0.00143 -0.00053 -0.00381 -0.00434 2.91454 R3 2.06774 0.00031 0.00193 -0.00142 0.00051 2.06825 R4 2.06689 0.00039 0.00194 -0.00120 0.00074 2.06764 R5 2.90633 -0.00153 -0.00016 -0.00478 -0.00493 2.90141 R6 2.06910 0.00027 0.00188 -0.00149 0.00040 2.06949 R7 2.06690 0.00041 0.00193 -0.00114 0.00080 2.06770 R8 2.89076 0.00023 0.00048 -0.00042 0.00004 2.89081 R9 2.06888 0.00052 0.00183 -0.00067 0.00116 2.07003 R10 2.07383 0.00071 0.00162 0.00015 0.00176 2.07559 R11 2.89446 0.00020 0.00035 -0.00027 0.00007 2.89452 R12 2.87618 -0.00024 0.00081 -0.00177 -0.00097 2.87521 R13 2.07736 0.00081 0.00167 0.00040 0.00207 2.07943 R14 2.07317 0.00061 0.00165 -0.00018 0.00147 2.07464 R15 2.06855 0.00051 0.00184 -0.00071 0.00113 2.06968 R16 2.06838 0.00017 0.00171 -0.00158 0.00014 2.06852 R17 2.06863 0.00011 0.00169 -0.00173 -0.00004 2.06859 R18 2.06799 0.00096 0.00170 0.00078 0.00248 2.07047 A1 1.84470 0.00017 0.00038 -0.00131 -0.00095 1.84375 A2 1.93038 -0.00003 -0.00042 0.00136 0.00094 1.93132 A3 1.95596 -0.00018 -0.00026 -0.00190 -0.00215 1.95381 A4 1.93384 -0.00020 -0.00041 -0.00062 -0.00102 1.93282 A5 1.94419 -0.00003 -0.00037 -0.00006 -0.00043 1.94376 A6 1.85641 0.00025 0.00102 0.00249 0.00351 1.85992 A7 1.83770 0.00028 0.00028 -0.00083 -0.00057 1.83713 A8 1.92478 -0.00021 -0.00045 -0.00012 -0.00057 1.92421 A9 1.96729 -0.00019 -0.00011 -0.00228 -0.00238 1.96491 A10 1.91241 -0.00001 -0.00029 0.00159 0.00130 1.91371 A11 1.96183 -0.00011 -0.00041 -0.00008 -0.00050 1.96133 A12 1.86048 0.00022 0.00094 0.00177 0.00271 1.86320 A13 1.81651 -0.00051 -0.00063 -0.00390 -0.00457 1.81194 A14 1.97298 0.00012 -0.00005 0.00109 0.00106 1.97404 A15 1.92925 -0.00007 -0.00075 -0.00134 -0.00208 1.92717 A16 1.97481 0.00024 -0.00032 0.00276 0.00246 1.97727 A17 1.89324 0.00043 0.00100 0.00350 0.00450 1.89774 A18 1.87617 -0.00019 0.00073 -0.00197 -0.00126 1.87491 A19 1.78021 0.00034 0.00010 -0.00251 -0.00244 1.77776 A20 2.00251 -0.00029 -0.00084 -0.00009 -0.00091 2.00160 A21 1.88574 -0.00001 0.00062 -0.00018 0.00044 1.88618 A22 1.99784 -0.00033 -0.00059 -0.00091 -0.00147 1.99637 A23 1.89296 -0.00005 0.00030 -0.00100 -0.00069 1.89227 A24 1.89788 0.00034 0.00048 0.00423 0.00470 1.90257 A25 1.83511 -0.00046 -0.00050 -0.00370 -0.00424 1.83088 A26 1.92778 -0.00016 -0.00080 -0.00217 -0.00296 1.92483 A27 1.97259 0.00005 -0.00005 0.00012 0.00008 1.97268 A28 1.88914 0.00043 0.00085 0.00389 0.00473 1.89387 A29 1.96923 0.00024 -0.00027 0.00262 0.00237 1.97160 A30 1.86923 -0.00009 0.00076 -0.00062 0.00012 1.86935 A31 1.94475 -0.00036 -0.00052 -0.00155 -0.00207 1.94267 A32 1.94576 -0.00048 -0.00062 -0.00232 -0.00294 1.94283 A33 1.92252 0.00038 0.00110 0.00119 0.00230 1.92482 A34 1.88136 0.00037 0.00017 0.00139 0.00156 1.88292 A35 1.88376 0.00004 -0.00009 0.00083 0.00073 1.88450 A36 1.88332 0.00007 -0.00004 0.00062 0.00058 1.88390 D1 0.10766 0.00007 0.00006 -0.00099 -0.00093 0.10674 D2 -1.95391 0.00003 0.00048 -0.00234 -0.00185 -1.95576 D3 2.25227 0.00002 -0.00033 -0.00301 -0.00334 2.24894 D4 2.20171 -0.00008 -0.00042 -0.00178 -0.00221 2.19950 D5 0.14014 -0.00012 0.00000 -0.00313 -0.00313 0.13701 D6 -1.93686 -0.00014 -0.00081 -0.00380 -0.00462 -1.94148 D7 -2.01322 0.00010 0.00042 0.00103 0.00145 -2.01177 D8 2.20840 0.00006 0.00084 -0.00032 0.00052 2.20892 D9 0.13139 0.00004 0.00003 -0.00099 -0.00096 0.13043 D10 0.34550 0.00006 0.00021 0.00904 0.00923 0.35473 D11 -1.68872 -0.00012 -0.00012 0.00758 0.00745 -1.68128 D12 2.50071 0.00007 -0.00049 0.00982 0.00932 2.51003 D13 -1.74627 0.00010 0.00070 0.00852 0.00922 -1.73705 D14 2.50269 -0.00008 0.00037 0.00706 0.00744 2.51013 D15 0.40894 0.00011 0.00000 0.00931 0.00931 0.41825 D16 2.47396 -0.00007 -0.00007 0.00585 0.00576 2.47973 D17 0.43975 -0.00025 -0.00041 0.00439 0.00398 0.44373 D18 -1.65401 -0.00005 -0.00078 0.00664 0.00585 -1.64815 D19 -0.52168 -0.00004 -0.00020 -0.00715 -0.00733 -0.52901 D20 -2.67137 -0.00006 0.00063 -0.00855 -0.00790 -2.67927 D21 1.50787 0.00015 0.00028 -0.00581 -0.00553 1.50234 D22 1.54820 -0.00014 -0.00072 -0.00694 -0.00766 1.54054 D23 -0.60149 -0.00015 0.00011 -0.00834 -0.00823 -0.60972 D24 -2.70544 0.00005 -0.00025 -0.00560 -0.00585 -2.71130 D25 -2.66979 0.00007 0.00000 -0.00373 -0.00372 -2.67351 D26 1.46371 0.00005 0.00083 -0.00513 -0.00429 1.45942 D27 -0.64024 0.00026 0.00047 -0.00239 -0.00192 -0.64216 D28 0.73244 0.00022 0.00032 0.01332 0.01363 0.74608 D29 2.90261 -0.00012 -0.00080 0.01038 0.00958 2.91218 D30 -1.26045 0.00012 -0.00029 0.01564 0.01535 -1.24510 D31 2.88094 0.00016 -0.00034 0.01363 0.01328 2.89422 D32 -1.23208 -0.00018 -0.00146 0.01069 0.00923 -1.22286 D33 0.88805 0.00006 -0.00095 0.01595 0.01499 0.90304 D34 -1.32213 0.00036 0.00106 0.01524 0.01630 -1.30583 D35 0.84803 0.00003 -0.00006 0.01230 0.01225 0.86028 D36 2.96816 0.00027 0.00045 0.01756 0.01802 2.98617 D37 -0.66458 -0.00021 -0.00038 -0.01390 -0.01428 -0.67886 D38 1.39592 -0.00042 -0.00117 -0.01645 -0.01762 1.37830 D39 -2.82194 -0.00010 0.00018 -0.01310 -0.01291 -2.83485 D40 -2.83786 0.00011 0.00091 -0.01153 -0.01062 -2.84848 D41 -0.77735 -0.00011 0.00012 -0.01408 -0.01397 -0.79132 D42 1.28797 0.00021 0.00147 -0.01072 -0.00925 1.27871 D43 1.32297 -0.00007 0.00047 -0.01563 -0.01517 1.30781 D44 -2.89971 -0.00029 -0.00032 -0.01818 -0.01851 -2.91822 D45 -0.83439 0.00003 0.00103 -0.01483 -0.01380 -0.84819 D46 1.07422 0.00006 0.00089 -0.00228 -0.00138 1.07284 D47 -3.10619 -0.00004 0.00034 -0.00317 -0.00281 -3.10901 D48 -1.01594 -0.00001 0.00061 -0.00310 -0.00247 -1.01841 D49 3.12425 0.00005 -0.00003 -0.00637 -0.00642 3.11783 D50 -1.05616 -0.00005 -0.00057 -0.00726 -0.00785 -1.06401 D51 1.03410 -0.00002 -0.00030 -0.00719 -0.00751 1.02659 D52 -1.03928 0.00001 0.00031 -0.00514 -0.00483 -1.04410 D53 1.06350 -0.00009 -0.00024 -0.00603 -0.00627 1.05724 D54 -3.12943 -0.00006 0.00004 -0.00596 -0.00592 -3.13535 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.029321 0.001800 NO RMS Displacement 0.008426 0.001200 NO Predicted change in Energy=-3.881857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005442 -0.005872 -0.004738 2 6 0 -0.002992 -0.007761 1.546937 3 6 0 1.478813 0.004787 1.948709 4 6 0 2.173550 -0.737417 0.805639 5 6 0 1.471993 -0.150584 -0.423019 6 1 0 1.906030 0.835416 -0.634442 7 1 0 1.604688 -0.760642 -1.322877 8 6 0 3.688889 -0.601779 0.788247 9 1 0 4.135678 -1.014974 1.698097 10 1 0 4.125448 -1.125280 -0.068275 11 1 0 3.975013 0.453664 0.720304 12 1 0 1.909922 -1.803123 0.880602 13 1 0 1.661665 -0.444228 2.930994 14 1 0 1.858024 1.035059 1.982289 15 1 0 -0.479482 -0.918185 1.925610 16 1 0 -0.556168 0.836688 1.968994 17 1 0 -0.601016 -0.838961 -0.390903 18 1 0 -0.447314 0.908556 -0.411830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551678 0.000000 3 C 2.453382 1.535358 0.000000 4 C 2.437186 2.412313 1.529750 0.000000 5 C 1.542309 2.465097 2.376822 1.531716 0.000000 6 H 2.181288 3.018894 2.746839 2.149233 1.097854 7 H 2.213524 3.374507 3.362292 2.203344 1.095228 8 C 3.825182 3.815554 2.568858 1.521497 2.566198 9 H 4.589859 4.262149 2.856860 2.173353 3.513049 10 H 4.280346 4.571845 3.514250 2.173492 2.848981 11 H 4.071963 4.089102 2.818064 2.161302 2.817341 12 H 2.771743 2.706763 2.143652 1.100386 2.149906 13 H 3.404398 2.208439 1.095414 2.205701 3.372181 14 H 2.916217 2.177243 1.098357 2.150751 2.709294 15 H 2.187070 1.095129 2.165024 2.885410 3.148575 16 H 2.215586 1.094180 2.198549 3.358952 3.287836 17 H 1.094472 2.191746 3.242127 3.023284 2.184551 18 H 1.094145 2.207674 3.177878 3.325716 2.192178 6 7 8 9 10 6 H 0.000000 7 H 1.764129 0.000000 8 C 2.695952 2.970855 0.000000 9 H 3.719678 3.949288 1.094612 0.000000 10 H 3.015077 2.839228 1.094653 1.769842 0.000000 11 H 2.502351 3.356720 1.095648 1.771663 1.771314 12 H 3.042575 2.456676 2.148600 2.498693 2.503676 13 H 3.795989 4.266004 2.953951 2.822503 3.940770 14 H 2.624774 3.769993 2.730759 3.077516 3.743405 15 H 3.914032 3.862805 4.332324 4.621778 5.022335 16 H 3.583336 4.249374 4.635069 5.051282 5.469671 17 H 3.024587 2.395796 4.455327 5.179881 4.746107 18 H 2.364981 2.797668 4.563932 5.399590 5.016440 11 12 13 14 15 11 H 0.000000 12 H 3.063232 0.000000 13 H 3.323393 2.472314 0.000000 14 H 2.532245 3.044944 1.768300 0.000000 15 H 4.814277 2.753981 2.412456 3.046688 0.000000 16 H 4.715669 3.772903 2.735868 2.422365 1.757083 17 H 4.883206 2.975087 4.038631 3.897547 2.321052 18 H 4.587552 3.818396 4.177594 3.326018 2.966757 16 17 18 16 H 0.000000 17 H 2.894637 0.000000 18 H 2.384394 1.754389 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527343 0.772075 -0.000457 2 6 0 -1.515039 -0.778123 -0.067090 3 6 0 -0.057036 -1.182261 0.194107 4 6 0 0.752432 -0.009743 -0.362758 5 6 0 -0.050500 1.193933 0.139854 6 1 0 0.198464 1.362664 1.195709 7 1 0 0.183850 2.118681 -0.398146 8 6 0 2.218782 -0.000369 0.043054 9 1 0 2.737990 -0.892519 -0.321183 10 1 0 2.736821 0.876956 -0.357196 11 1 0 2.310667 0.022282 1.134607 12 1 0 0.684560 -0.039006 -1.460659 13 1 0 0.209382 -2.144868 -0.255716 14 1 0 0.131565 -1.260109 1.273347 15 1 0 -1.818286 -1.117099 -1.063305 16 1 0 -2.208009 -1.234828 0.645962 17 1 0 -1.966313 1.194140 -0.909871 18 1 0 -2.128462 1.140634 0.836188 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2801724 2.9436426 2.2232092 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3997477334 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000167 -0.000020 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22452480. 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(RHF) = -234.198842840 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3242750403D-01 E2= -0.9462697853D-01 alpha-beta T2 = 0.1990510574D+00 E2= -0.5970783672D+00 beta-beta T2 = 0.3242750403D-01 E2= -0.9462697853D-01 ANorm= 0.1124235770D+01 E2 = -0.7863323243D+00 EUMP2 = -0.23498517516409D+03 IDoAtm=111111111111111111 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=22427213. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-03 Max=2.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.54D-05 Max=6.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=9.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.67D-07 Max=5.02D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.38D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.49D-08 Max=3.45D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.61D-09 Max=6.05D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.06D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-10 Max=4.56D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.89D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.03D-11 Max=1.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011256 0.000159518 -0.000382267 2 6 0.000092032 0.000201901 0.000428081 3 6 -0.000389953 -0.000389721 -0.000253691 4 6 0.000600569 0.000524551 -0.000030529 5 6 -0.000229465 -0.000316131 0.000192473 6 1 0.000108775 0.000032433 0.000086999 7 1 0.000029901 -0.000041125 -0.000136443 8 6 0.000073858 -0.000075306 -0.000010477 9 1 0.000076886 -0.000019142 0.000115575 10 1 0.000072743 -0.000043428 -0.000114068 11 1 -0.000039008 -0.000010538 0.000000797 12 1 -0.000153113 0.000028014 -0.000022755 13 1 0.000064369 -0.000022408 0.000143216 14 1 0.000090580 0.000031704 -0.000041027 15 1 -0.000073285 -0.000114975 -0.000077412 16 1 -0.000159412 0.000109665 -0.000068666 17 1 -0.000046821 -0.000148310 0.000118405 18 1 -0.000129911 0.000093297 0.000051789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600569 RMS 0.000186947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224339 RMS 0.000079205 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.55D-05 DEPred=-3.88D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 8.4853D-01 2.1328D-01 Trust test= 9.13D-01 RLast= 7.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00279 0.00351 0.00495 0.01974 0.02065 Eigenvalues --- 0.03852 0.04040 0.04077 0.04234 0.04864 Eigenvalues --- 0.05035 0.05471 0.05519 0.05574 0.05577 Eigenvalues --- 0.05635 0.06316 0.06911 0.06994 0.07144 Eigenvalues --- 0.07463 0.08956 0.09401 0.11282 0.13350 Eigenvalues --- 0.15980 0.16000 0.16169 0.20134 0.20495 Eigenvalues --- 0.26699 0.26800 0.27706 0.28488 0.29176 Eigenvalues --- 0.29826 0.31787 0.31898 0.31925 0.31958 Eigenvalues --- 0.31962 0.31968 0.31978 0.31989 0.32052 Eigenvalues --- 0.32144 0.32159 0.33118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.81901346D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92221 0.07779 Iteration 1 RMS(Cart)= 0.00157597 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93225 0.00014 -0.00020 0.00083 0.00063 2.93287 R2 2.91454 0.00017 0.00034 -0.00021 0.00013 2.91467 R3 2.06825 0.00010 -0.00004 0.00038 0.00034 2.06859 R4 2.06764 0.00011 -0.00006 0.00045 0.00040 2.06803 R5 2.90141 0.00008 0.00038 -0.00045 -0.00007 2.90134 R6 2.06949 0.00010 -0.00003 0.00037 0.00034 2.06983 R7 2.06770 0.00014 -0.00006 0.00054 0.00048 2.06818 R8 2.89081 0.00005 0.00000 0.00025 0.00025 2.89106 R9 2.07003 0.00015 -0.00009 0.00062 0.00053 2.07057 R10 2.07559 0.00006 -0.00014 0.00046 0.00032 2.07592 R11 2.89452 -0.00001 -0.00001 -0.00005 -0.00006 2.89447 R12 2.87521 0.00017 0.00008 0.00039 0.00047 2.87568 R13 2.07943 0.00001 -0.00016 0.00036 0.00020 2.07963 R14 2.07464 0.00006 -0.00011 0.00040 0.00029 2.07493 R15 2.06968 0.00014 -0.00009 0.00059 0.00050 2.07018 R16 2.06852 0.00013 -0.00001 0.00042 0.00041 2.06893 R17 2.06859 0.00014 0.00000 0.00041 0.00041 2.06901 R18 2.07047 -0.00002 -0.00019 0.00034 0.00015 2.07062 A1 1.84375 -0.00005 0.00007 -0.00017 -0.00009 1.84366 A2 1.93132 -0.00006 -0.00007 -0.00132 -0.00139 1.92993 A3 1.95381 -0.00005 0.00017 -0.00076 -0.00059 1.95322 A4 1.93282 0.00004 0.00008 -0.00007 0.00001 1.93283 A5 1.94376 0.00010 0.00003 0.00119 0.00123 1.94499 A6 1.85992 0.00002 -0.00027 0.00107 0.00080 1.86072 A7 1.83713 -0.00010 0.00004 -0.00003 0.00001 1.83714 A8 1.92421 -0.00004 0.00004 -0.00141 -0.00137 1.92284 A9 1.96491 -0.00005 0.00019 -0.00098 -0.00079 1.96412 A10 1.91371 0.00004 -0.00010 0.00035 0.00025 1.91396 A11 1.96133 0.00014 0.00004 0.00135 0.00139 1.96272 A12 1.86320 0.00000 -0.00021 0.00067 0.00046 1.86366 A13 1.81194 0.00022 0.00036 0.00113 0.00149 1.81343 A14 1.97404 -0.00004 -0.00008 0.00047 0.00038 1.97443 A15 1.92717 -0.00003 0.00016 -0.00062 -0.00045 1.92671 A16 1.97727 -0.00005 -0.00019 0.00046 0.00026 1.97753 A17 1.89774 -0.00014 -0.00035 -0.00077 -0.00112 1.89662 A18 1.87491 0.00003 0.00010 -0.00070 -0.00061 1.87430 A19 1.77776 -0.00013 0.00019 -0.00037 -0.00017 1.77759 A20 2.00160 0.00015 0.00007 0.00114 0.00121 2.00281 A21 1.88618 -0.00008 -0.00003 -0.00121 -0.00124 1.88494 A22 1.99637 0.00011 0.00011 0.00086 0.00098 1.99735 A23 1.89227 -0.00007 0.00005 -0.00171 -0.00165 1.89061 A24 1.90257 -0.00001 -0.00037 0.00093 0.00056 1.90314 A25 1.83088 0.00017 0.00033 0.00030 0.00064 1.83151 A26 1.92483 -0.00002 0.00023 -0.00041 -0.00018 1.92464 A27 1.97268 -0.00003 -0.00001 0.00023 0.00022 1.97290 A28 1.89387 -0.00013 -0.00037 -0.00072 -0.00109 1.89278 A29 1.97160 -0.00003 -0.00018 0.00062 0.00043 1.97203 A30 1.86935 0.00004 -0.00001 -0.00008 -0.00008 1.86927 A31 1.94267 0.00005 0.00016 0.00001 0.00017 1.94284 A32 1.94283 0.00004 0.00023 -0.00018 0.00005 1.94288 A33 1.92482 -0.00007 -0.00018 -0.00018 -0.00036 1.92446 A34 1.88292 -0.00001 -0.00012 0.00042 0.00030 1.88322 A35 1.88450 0.00000 -0.00006 -0.00003 -0.00009 1.88441 A36 1.88390 0.00000 -0.00005 -0.00002 -0.00007 1.88384 D1 0.10674 -0.00003 0.00007 -0.00325 -0.00318 0.10356 D2 -1.95576 0.00000 0.00014 -0.00293 -0.00279 -1.95854 D3 2.24894 0.00006 0.00026 -0.00218 -0.00192 2.24701 D4 2.19950 -0.00003 0.00017 -0.00414 -0.00397 2.19553 D5 0.13701 -0.00001 0.00024 -0.00382 -0.00358 0.13343 D6 -1.94148 0.00005 0.00036 -0.00307 -0.00271 -1.94420 D7 -2.01177 -0.00008 -0.00011 -0.00417 -0.00428 -2.01605 D8 2.20892 -0.00006 -0.00004 -0.00384 -0.00389 2.20504 D9 0.13043 0.00000 0.00008 -0.00310 -0.00302 0.12741 D10 0.35473 -0.00004 -0.00072 0.00243 0.00172 0.35644 D11 -1.68128 0.00003 -0.00058 0.00331 0.00273 -1.67854 D12 2.51003 0.00002 -0.00073 0.00355 0.00282 2.51285 D13 -1.73705 0.00004 -0.00072 0.00415 0.00343 -1.73362 D14 2.51013 0.00011 -0.00058 0.00503 0.00445 2.51458 D15 0.41825 0.00010 -0.00072 0.00527 0.00454 0.42279 D16 2.47973 -0.00008 -0.00045 0.00209 0.00164 2.48137 D17 0.44373 -0.00001 -0.00031 0.00297 0.00266 0.44638 D18 -1.64815 -0.00002 -0.00046 0.00320 0.00274 -1.64541 D19 -0.52901 0.00006 0.00057 0.00283 0.00340 -0.52561 D20 -2.67927 -0.00001 0.00061 0.00124 0.00186 -2.67741 D21 1.50234 0.00001 0.00043 0.00226 0.00269 1.50503 D22 1.54054 -0.00002 0.00060 0.00133 0.00193 1.54246 D23 -0.60972 -0.00009 0.00064 -0.00026 0.00038 -0.60934 D24 -2.71130 -0.00008 0.00046 0.00076 0.00122 -2.71008 D25 -2.67351 0.00010 0.00029 0.00326 0.00355 -2.66996 D26 1.45942 0.00003 0.00033 0.00167 0.00200 1.46142 D27 -0.64216 0.00004 0.00015 0.00269 0.00284 -0.63932 D28 0.74608 -0.00012 -0.00106 -0.00145 -0.00251 0.74356 D29 2.91218 0.00000 -0.00075 0.00000 -0.00074 2.91144 D30 -1.24510 0.00004 -0.00119 0.00107 -0.00013 -1.24523 D31 2.89422 -0.00005 -0.00103 0.00015 -0.00088 2.89334 D32 -1.22286 0.00008 -0.00072 0.00161 0.00089 -1.22197 D33 0.90304 0.00011 -0.00117 0.00267 0.00151 0.90455 D34 -1.30583 -0.00014 -0.00127 -0.00098 -0.00224 -1.30808 D35 0.86028 -0.00001 -0.00095 0.00048 -0.00047 0.85980 D36 2.98617 0.00002 -0.00140 0.00155 0.00014 2.98632 D37 -0.67886 0.00015 0.00111 -0.00042 0.00069 -0.67816 D38 1.37830 0.00015 0.00137 -0.00108 0.00029 1.37859 D39 -2.83485 0.00009 0.00100 -0.00128 -0.00028 -2.83513 D40 -2.84848 -0.00001 0.00083 -0.00206 -0.00124 -2.84971 D41 -0.79132 -0.00001 0.00109 -0.00273 -0.00164 -0.79296 D42 1.27871 -0.00007 0.00072 -0.00293 -0.00221 1.27651 D43 1.30781 -0.00002 0.00118 -0.00258 -0.00140 1.30641 D44 -2.91822 -0.00002 0.00144 -0.00324 -0.00180 -2.92002 D45 -0.84819 -0.00008 0.00107 -0.00344 -0.00237 -0.85055 D46 1.07284 -0.00003 0.00011 -0.00175 -0.00165 1.07119 D47 -3.10901 0.00001 0.00022 -0.00133 -0.00111 -3.11012 D48 -1.01841 -0.00001 0.00019 -0.00159 -0.00140 -1.01981 D49 3.11783 -0.00001 0.00050 -0.00074 -0.00024 3.11759 D50 -1.06401 0.00003 0.00061 -0.00032 0.00030 -1.06372 D51 1.02659 0.00001 0.00058 -0.00058 0.00000 1.02659 D52 -1.04410 -0.00003 0.00038 -0.00167 -0.00129 -1.04539 D53 1.05724 0.00001 0.00049 -0.00124 -0.00075 1.05648 D54 -3.13535 -0.00001 0.00046 -0.00151 -0.00105 -3.13640 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005619 0.001800 NO RMS Displacement 0.001576 0.001200 NO Predicted change in Energy=-3.057929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005810 -0.006589 -0.004887 2 6 0 -0.003364 -0.006341 1.547121 3 6 0 1.478423 0.003749 1.948889 4 6 0 2.174372 -0.736845 0.805337 5 6 0 1.471897 -0.150189 -0.422844 6 1 0 1.905489 0.836473 -0.632881 7 1 0 1.605421 -0.759122 -1.323666 8 6 0 3.690033 -0.602016 0.788013 9 1 0 4.136781 -1.015168 1.698165 10 1 0 4.126468 -1.125692 -0.068742 11 1 0 3.976377 0.453444 0.719959 12 1 0 1.909522 -1.802426 0.879319 13 1 0 1.661039 -0.445990 2.931201 14 1 0 1.858612 1.033806 1.983596 15 1 0 -0.481667 -0.916067 1.925705 16 1 0 -0.556199 0.839591 1.967309 17 1 0 -0.600171 -0.841934 -0.388543 18 1 0 -0.449924 0.906678 -0.412712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552010 0.000000 3 C 2.453630 1.535322 0.000000 4 C 2.437813 2.413797 1.529881 0.000000 5 C 1.542377 2.465329 2.376733 1.531687 0.000000 6 H 2.181329 3.017692 2.746152 2.148510 1.098007 7 H 2.213944 3.375838 3.362695 2.203827 1.095494 8 C 3.826550 3.817363 2.570176 1.521745 2.567188 9 H 4.591153 4.263960 2.857958 2.173857 3.514040 10 H 4.281611 4.573781 3.515482 2.173912 2.850218 11 H 4.073677 4.090714 2.819976 2.161318 2.818296 12 H 2.770442 2.707585 2.142918 1.100491 2.148728 13 H 3.404714 2.208893 1.095696 2.206220 3.372372 14 H 2.917629 2.177010 1.098529 2.150164 2.709677 15 H 2.186499 1.095309 2.165307 2.888233 3.149391 16 H 2.215515 1.094433 2.199695 3.360260 3.287197 17 H 1.094650 2.191162 3.240266 3.022330 2.184754 18 H 1.094355 2.207705 3.179774 3.327422 2.193277 6 7 8 9 10 6 H 0.000000 7 H 1.764412 0.000000 8 C 2.696811 2.971444 0.000000 9 H 3.720351 3.950291 1.094831 0.000000 10 H 3.016802 2.839874 1.094871 1.770390 0.000000 11 H 2.503091 3.356806 1.095728 1.771845 1.771510 12 H 3.041472 2.456440 2.149311 2.500193 2.504323 13 H 3.795675 4.266736 2.955404 2.823764 3.942080 14 H 2.624326 3.770501 2.731197 3.077308 3.744155 15 H 3.913601 3.865098 4.335442 4.625112 5.025602 16 H 3.580629 4.249588 4.636750 5.053378 5.471308 17 H 3.025737 2.397070 4.455075 5.179100 4.745936 18 H 2.366722 2.798065 4.566962 5.402514 5.019184 11 12 13 14 15 11 H 0.000000 12 H 3.063695 0.000000 13 H 3.325562 2.472222 0.000000 14 H 2.533481 3.044049 1.768273 0.000000 15 H 4.817005 2.756509 2.413128 3.046681 0.000000 16 H 4.716909 3.774090 2.738238 2.422663 1.757732 17 H 4.883807 2.971292 4.036155 3.897571 2.318466 18 H 4.591351 3.817796 4.179429 3.329833 2.965064 16 17 18 16 H 0.000000 17 H 2.894737 0.000000 18 H 2.383337 1.755221 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527490 0.772549 -0.001228 2 6 0 -1.515883 -0.778069 -0.065917 3 6 0 -0.057542 -1.182415 0.192846 4 6 0 0.753071 -0.009598 -0.362081 5 6 0 -0.050495 1.193726 0.140271 6 1 0 0.197940 1.360898 1.196658 7 1 0 0.184658 2.119389 -0.396347 8 6 0 2.219879 -0.000591 0.043013 9 1 0 2.738868 -0.893115 -0.321275 10 1 0 2.738010 0.876907 -0.357334 11 1 0 2.311967 0.022052 1.134630 12 1 0 0.683979 -0.037771 -1.460040 13 1 0 0.208587 -2.145031 -0.257817 14 1 0 0.132035 -1.261519 1.271998 15 1 0 -1.821091 -1.116831 -1.061803 16 1 0 -2.208895 -1.232896 0.648681 17 1 0 -1.964749 1.192373 -0.912716 18 1 0 -2.130548 1.141938 0.833929 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2810117 2.9414716 2.2218094 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3571385300 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000006 0.000091 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=22452466. 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(RHF) = -234.198822039 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243097135D-01 E2= -0.9462490711D-01 alpha-beta T2 = 0.1990926569D+00 E2= -0.5971065989D+00 beta-beta T2 = 0.3243097135D-01 E2= -0.9462490711D-01 ANorm= 0.1124257355D+01 E2 = -0.7863564131D+00 EUMP2 = -0.23498517845251D+03 IDoAtm=111111111111111111 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=22427213. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.47D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=6.11D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=8.99D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.67D-07 Max=5.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.49D-08 Max=3.51D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.59D-09 Max=6.07D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.07D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-10 Max=4.54D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.91D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.04D-11 Max=1.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008571 0.000080408 -0.000204811 2 6 -0.000018928 -0.000054413 0.000194274 3 6 -0.000039047 0.000036866 -0.000004124 4 6 0.000099440 0.000030750 0.000007832 5 6 -0.000078457 0.000000565 -0.000018055 6 1 0.000016153 -0.000006307 0.000014542 7 1 0.000000538 0.000033894 0.000030311 8 6 -0.000054229 -0.000013554 0.000012809 9 1 -0.000007656 0.000013640 -0.000023761 10 1 -0.000012632 0.000012827 0.000020533 11 1 -0.000032409 -0.000053382 0.000006869 12 1 0.000024736 0.000000555 0.000002337 13 1 0.000012958 0.000004285 -0.000045478 14 1 0.000031806 -0.000016983 0.000012115 15 1 -0.000031721 0.000040825 0.000002187 16 1 0.000053049 -0.000040050 -0.000022381 17 1 0.000029227 0.000002343 0.000029530 18 1 -0.000001399 -0.000072267 -0.000014730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204811 RMS 0.000050969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156173 RMS 0.000025420 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.29D-06 DEPred=-3.06D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2921D-02 Trust test= 1.08D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00217 0.00352 0.00492 0.01963 0.02063 Eigenvalues --- 0.03855 0.03983 0.04049 0.04317 0.04862 Eigenvalues --- 0.05098 0.05454 0.05517 0.05577 0.05580 Eigenvalues --- 0.05630 0.06593 0.06921 0.07085 0.07187 Eigenvalues --- 0.07413 0.08913 0.09403 0.11339 0.13368 Eigenvalues --- 0.15962 0.16000 0.16166 0.20008 0.20465 Eigenvalues --- 0.26132 0.26783 0.27746 0.28374 0.29161 Eigenvalues --- 0.30455 0.31802 0.31869 0.31924 0.31940 Eigenvalues --- 0.31963 0.31967 0.31989 0.31993 0.32113 Eigenvalues --- 0.32158 0.32942 0.35046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.69055256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08891 -0.08307 -0.00584 Iteration 1 RMS(Cart)= 0.00174888 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93287 0.00016 0.00007 0.00078 0.00085 2.93372 R2 2.91467 -0.00005 -0.00001 -0.00032 -0.00034 2.91433 R3 2.06859 -0.00003 0.00003 -0.00007 -0.00003 2.06855 R4 2.06803 -0.00005 0.00004 -0.00015 -0.00011 2.06792 R5 2.90134 0.00000 -0.00003 -0.00002 -0.00006 2.90128 R6 2.06983 -0.00002 0.00003 -0.00004 -0.00001 2.06983 R7 2.06818 -0.00007 0.00005 -0.00018 -0.00013 2.06805 R8 2.89106 -0.00002 0.00002 -0.00005 -0.00002 2.89103 R9 2.07057 -0.00004 0.00005 -0.00008 -0.00002 2.07054 R10 2.07592 0.00000 0.00004 0.00004 0.00008 2.07600 R11 2.89447 0.00002 0.00000 -0.00001 -0.00002 2.89445 R12 2.87568 -0.00011 0.00004 -0.00039 -0.00035 2.87533 R13 2.07963 -0.00001 0.00003 0.00003 0.00006 2.07968 R14 2.07493 0.00000 0.00003 0.00004 0.00007 2.07501 R15 2.07018 -0.00004 0.00005 -0.00009 -0.00004 2.07014 R16 2.06893 -0.00003 0.00004 -0.00006 -0.00003 2.06890 R17 2.06901 -0.00003 0.00004 -0.00007 -0.00003 2.06898 R18 2.07062 -0.00006 0.00003 -0.00015 -0.00013 2.07050 A1 1.84366 -0.00003 -0.00001 -0.00024 -0.00026 1.84340 A2 1.92993 -0.00001 -0.00012 -0.00037 -0.00049 1.92944 A3 1.95322 0.00003 -0.00007 0.00035 0.00029 1.95350 A4 1.93283 0.00001 0.00000 -0.00016 -0.00017 1.93267 A5 1.94499 0.00000 0.00011 0.00032 0.00043 1.94541 A6 1.86072 -0.00001 0.00009 0.00009 0.00018 1.86090 A7 1.83714 -0.00002 0.00000 0.00006 0.00006 1.83720 A8 1.92284 0.00001 -0.00012 -0.00007 -0.00019 1.92265 A9 1.96412 0.00001 -0.00008 -0.00018 -0.00026 1.96386 A10 1.91396 0.00002 0.00003 0.00040 0.00043 1.91439 A11 1.96272 0.00000 0.00012 -0.00013 -0.00001 1.96271 A12 1.86366 -0.00001 0.00006 -0.00006 0.00000 1.86365 A13 1.81343 0.00001 0.00011 0.00031 0.00042 1.81385 A14 1.97443 0.00000 0.00004 0.00013 0.00017 1.97460 A15 1.92671 0.00002 -0.00005 0.00025 0.00019 1.92691 A16 1.97753 -0.00002 0.00004 -0.00019 -0.00015 1.97738 A17 1.89662 -0.00002 -0.00007 -0.00027 -0.00034 1.89628 A18 1.87430 0.00000 -0.00006 -0.00022 -0.00029 1.87402 A19 1.77759 0.00000 -0.00003 -0.00019 -0.00022 1.77737 A20 2.00281 -0.00001 0.00010 0.00006 0.00016 2.00297 A21 1.88494 0.00001 -0.00011 0.00004 -0.00007 1.88487 A22 1.99735 0.00001 0.00008 0.00021 0.00029 1.99764 A23 1.89061 0.00000 -0.00015 -0.00006 -0.00022 1.89040 A24 1.90314 -0.00001 0.00008 -0.00007 0.00001 1.90315 A25 1.83151 0.00003 0.00003 -0.00022 -0.00019 1.83132 A26 1.92464 0.00001 -0.00003 0.00018 0.00014 1.92479 A27 1.97290 -0.00001 0.00002 0.00004 0.00006 1.97296 A28 1.89278 -0.00001 -0.00007 -0.00008 -0.00014 1.89264 A29 1.97203 -0.00001 0.00005 0.00006 0.00012 1.97215 A30 1.86927 0.00000 -0.00001 0.00001 0.00000 1.86927 A31 1.94284 0.00001 0.00000 0.00007 0.00007 1.94291 A32 1.94288 0.00000 -0.00001 -0.00003 -0.00004 1.94284 A33 1.92446 -0.00003 -0.00002 -0.00021 -0.00023 1.92423 A34 1.88322 0.00000 0.00004 0.00010 0.00014 1.88336 A35 1.88441 0.00001 0.00000 0.00001 0.00001 1.88442 A36 1.88384 0.00001 0.00000 0.00006 0.00006 1.88389 D1 0.10356 0.00000 -0.00029 -0.00318 -0.00347 0.10009 D2 -1.95854 -0.00002 -0.00026 -0.00365 -0.00391 -1.96245 D3 2.24701 -0.00001 -0.00019 -0.00341 -0.00360 2.24342 D4 2.19553 0.00000 -0.00037 -0.00371 -0.00408 2.19145 D5 0.13343 -0.00002 -0.00034 -0.00418 -0.00452 0.12891 D6 -1.94420 -0.00002 -0.00027 -0.00394 -0.00421 -1.94841 D7 -2.01605 0.00000 -0.00037 -0.00361 -0.00399 -2.02004 D8 2.20504 -0.00002 -0.00034 -0.00408 -0.00443 2.20061 D9 0.12741 -0.00001 -0.00027 -0.00384 -0.00412 0.12329 D10 0.35644 0.00000 0.00021 0.00302 0.00323 0.35967 D11 -1.67854 0.00000 0.00029 0.00314 0.00343 -1.67511 D12 2.51285 0.00000 0.00031 0.00297 0.00328 2.51613 D13 -1.73362 0.00001 0.00036 0.00369 0.00405 -1.72957 D14 2.51458 0.00001 0.00044 0.00381 0.00425 2.51883 D15 0.42279 0.00001 0.00046 0.00365 0.00411 0.42690 D16 2.48137 0.00002 0.00018 0.00348 0.00366 2.48502 D17 0.44638 0.00002 0.00026 0.00360 0.00386 0.45024 D18 -1.64541 0.00001 0.00028 0.00343 0.00371 -1.64170 D19 -0.52561 -0.00001 0.00026 0.00215 0.00241 -0.52320 D20 -2.67741 0.00001 0.00012 0.00209 0.00221 -2.67521 D21 1.50503 -0.00001 0.00021 0.00212 0.00232 1.50736 D22 1.54246 0.00000 0.00013 0.00230 0.00243 1.54489 D23 -0.60934 0.00001 -0.00001 0.00224 0.00223 -0.60711 D24 -2.71008 0.00000 0.00007 0.00227 0.00234 -2.70774 D25 -2.66996 0.00000 0.00029 0.00240 0.00270 -2.66726 D26 1.46142 0.00001 0.00015 0.00235 0.00250 1.46392 D27 -0.63932 0.00000 0.00024 0.00238 0.00262 -0.63670 D28 0.74356 0.00001 -0.00014 -0.00026 -0.00041 0.74315 D29 2.91144 0.00002 -0.00001 -0.00010 -0.00011 2.91133 D30 -1.24523 0.00000 0.00008 -0.00012 -0.00004 -1.24527 D31 2.89334 0.00001 0.00000 0.00000 0.00000 2.89333 D32 -1.22197 0.00002 0.00013 0.00016 0.00029 -1.22168 D33 0.90455 0.00000 0.00022 0.00014 0.00036 0.90491 D34 -1.30808 -0.00002 -0.00010 -0.00058 -0.00069 -1.30877 D35 0.85980 -0.00001 0.00003 -0.00042 -0.00039 0.85941 D36 2.98632 -0.00002 0.00012 -0.00044 -0.00032 2.98599 D37 -0.67816 -0.00001 -0.00002 -0.00173 -0.00175 -0.67991 D38 1.37859 0.00000 -0.00008 -0.00167 -0.00175 1.37684 D39 -2.83513 -0.00001 -0.00010 -0.00167 -0.00177 -2.83690 D40 -2.84971 -0.00001 -0.00017 -0.00179 -0.00196 -2.85167 D41 -0.79296 0.00001 -0.00023 -0.00173 -0.00196 -0.79492 D42 1.27651 -0.00001 -0.00025 -0.00173 -0.00198 1.27453 D43 1.30641 0.00000 -0.00021 -0.00179 -0.00201 1.30440 D44 -2.92002 0.00001 -0.00027 -0.00174 -0.00201 -2.92203 D45 -0.85055 0.00000 -0.00029 -0.00174 -0.00203 -0.85258 D46 1.07119 -0.00001 -0.00015 -0.00012 -0.00027 1.07092 D47 -3.11012 0.00000 -0.00012 0.00004 -0.00007 -3.11019 D48 -1.01981 0.00000 -0.00014 -0.00004 -0.00018 -1.01999 D49 3.11759 0.00000 -0.00006 -0.00017 -0.00023 3.11737 D50 -1.06372 0.00000 -0.00002 -0.00001 -0.00003 -1.06374 D51 1.02659 0.00000 -0.00004 -0.00009 -0.00013 1.02646 D52 -1.04539 0.00000 -0.00014 -0.00016 -0.00030 -1.04570 D53 1.05648 0.00001 -0.00010 0.00000 -0.00010 1.05638 D54 -3.13640 0.00000 -0.00013 -0.00008 -0.00021 -3.13660 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006918 0.001800 NO RMS Displacement 0.001749 0.001200 NO Predicted change in Energy=-5.447307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005927 -0.007896 -0.005175 2 6 0 -0.003281 -0.005309 1.547278 3 6 0 1.478515 0.003437 1.948924 4 6 0 2.174421 -0.736618 0.805013 5 6 0 1.471968 -0.148940 -0.422682 6 1 0 1.904601 0.838584 -0.630835 7 1 0 1.606712 -0.756228 -1.324407 8 6 0 3.689963 -0.602540 0.787931 9 1 0 4.136463 -1.016273 1.697923 10 1 0 4.126184 -1.125900 -0.069106 11 1 0 3.976571 0.452815 0.720458 12 1 0 1.909022 -1.802148 0.878199 13 1 0 1.661055 -0.447012 2.930912 14 1 0 1.859642 1.033165 1.984415 15 1 0 -0.483164 -0.913685 1.927094 16 1 0 -0.554863 0.842093 1.965966 17 1 0 -0.598123 -0.845595 -0.386991 18 1 0 -0.452456 0.903414 -0.414583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552458 0.000000 3 C 2.454018 1.535291 0.000000 4 C 2.437490 2.414158 1.529869 0.000000 5 C 1.542199 2.465306 2.376505 1.531678 0.000000 6 H 2.181306 3.016015 2.744846 2.148424 1.098046 7 H 2.213815 3.376763 3.362770 2.203884 1.095474 8 C 3.826516 3.817505 2.570138 1.521557 2.567263 9 H 4.590944 4.264062 2.857883 2.173731 3.514081 10 H 4.281164 4.573938 3.515394 2.173708 2.850321 11 H 4.074199 4.090567 2.819814 2.160937 2.818141 12 H 2.768884 2.707988 2.142878 1.100521 2.148581 13 H 3.404741 2.208973 1.095685 2.206097 3.372120 14 H 2.919354 2.177154 1.098570 2.149932 2.709572 15 H 2.186750 1.095305 2.165589 2.890187 3.151004 16 H 2.215674 1.094364 2.199605 3.359930 3.285701 17 H 1.094631 2.191190 3.238793 3.019892 2.184463 18 H 1.094298 2.208265 3.181945 3.328303 2.193382 6 7 8 9 10 6 H 0.000000 7 H 1.764428 0.000000 8 C 2.697639 2.970779 0.000000 9 H 3.720863 3.949904 1.094816 0.000000 10 H 3.018306 2.839046 1.094855 1.770456 0.000000 11 H 2.503572 3.355517 1.095661 1.771785 1.771479 12 H 3.041491 2.456993 2.149176 2.500208 2.504098 13 H 3.794485 4.266885 2.955169 2.823467 3.941809 14 H 2.622864 3.770173 2.730783 3.076717 3.743758 15 H 3.913422 3.868415 4.336991 4.626446 5.027519 16 H 3.576639 4.248951 4.636084 5.053109 5.470532 17 H 3.026475 2.397506 4.452774 5.176128 4.743280 18 H 2.367844 2.796849 4.568760 5.404263 5.020101 11 12 13 14 15 11 H 0.000000 12 H 3.063414 0.000000 13 H 3.325269 2.472147 0.000000 14 H 2.532940 3.043871 1.768111 0.000000 15 H 4.817939 2.759004 2.413112 3.046679 0.000000 16 H 4.715583 3.774384 2.739198 2.422124 1.757671 17 H 4.882637 2.966728 4.033762 3.897937 2.317939 18 H 4.594305 3.816795 4.181258 3.334340 2.964160 16 17 18 16 H 0.000000 17 H 2.895957 0.000000 18 H 2.383539 1.755281 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527376 0.772860 -0.002570 2 6 0 -1.515987 -0.778297 -0.065070 3 6 0 -0.057409 -1.182487 0.192413 4 6 0 0.753090 -0.009289 -0.361841 5 6 0 -0.050658 1.193465 0.141560 6 1 0 0.196640 1.358633 1.198569 7 1 0 0.185421 2.120003 -0.393096 8 6 0 2.219897 -0.000526 0.042552 9 1 0 2.738762 -0.892836 -0.322394 10 1 0 2.737779 0.877274 -0.357414 11 1 0 2.312216 0.021451 1.134096 12 1 0 0.683495 -0.036577 -1.459821 13 1 0 0.208791 -2.144711 -0.259014 14 1 0 0.133103 -1.262450 1.271379 15 1 0 -1.822938 -1.118262 -1.060007 16 1 0 -2.208074 -1.231749 0.651191 17 1 0 -1.962029 1.191017 -0.916047 18 1 0 -2.132508 1.143850 0.830299 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2808954 2.9414975 2.2217709 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3576979350 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000010 -0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=22452481. 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(RHF) = -234.198822644 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243116257D-01 E2= -0.9462541366D-01 alpha-beta T2 = 0.1990917500D+00 E2= -0.5971058890D+00 beta-beta T2 = 0.3243116257D-01 E2= -0.9462541366D-01 ANorm= 0.1124257121D+01 E2 = -0.7863567163D+00 EUMP2 = -0.23498517936044D+03 IDoAtm=111111111111111111 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=22427213. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=6.13D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=8.98D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.67D-07 Max=5.04D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.48D-08 Max=3.57D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.58D-09 Max=6.09D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.07D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-10 Max=4.52D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.87D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.03D-11 Max=1.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039988 0.000050324 0.000017296 2 6 -0.000056474 -0.000077290 -0.000023773 3 6 0.000068307 0.000086528 0.000036548 4 6 -0.000067203 -0.000055523 -0.000010268 5 6 -0.000022458 0.000014017 -0.000027436 6 1 -0.000005439 -0.000011818 0.000014262 7 1 -0.000003199 0.000018431 0.000015025 8 6 -0.000019716 0.000011790 0.000005514 9 1 -0.000002823 0.000004316 -0.000022009 10 1 0.000000260 0.000007461 0.000021652 11 1 0.000007112 -0.000011204 0.000002528 12 1 0.000030156 0.000004887 -0.000003368 13 1 -0.000008857 -0.000009328 -0.000034465 14 1 -0.000006563 -0.000027603 0.000011820 15 1 -0.000016957 0.000048566 0.000013607 16 1 0.000045183 -0.000005544 0.000005336 17 1 0.000031466 -0.000003417 -0.000000063 18 1 -0.000012783 -0.000044594 -0.000022207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086528 RMS 0.000030838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044924 RMS 0.000012553 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.08D-07 DEPred=-5.45D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00050 0.00352 0.00517 0.01944 0.02060 Eigenvalues --- 0.03854 0.03968 0.04048 0.04324 0.04877 Eigenvalues --- 0.05290 0.05514 0.05572 0.05580 0.05600 Eigenvalues --- 0.05629 0.06573 0.07030 0.07137 0.07160 Eigenvalues --- 0.08182 0.09123 0.09515 0.11375 0.13363 Eigenvalues --- 0.15999 0.16119 0.16326 0.20269 0.21098 Eigenvalues --- 0.26481 0.27710 0.27899 0.28725 0.30149 Eigenvalues --- 0.31087 0.31803 0.31914 0.31930 0.31960 Eigenvalues --- 0.31965 0.31982 0.31991 0.32112 0.32158 Eigenvalues --- 0.32917 0.33582 0.36876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.06002772D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.91444 -1.83650 -0.07144 -0.00650 Iteration 1 RMS(Cart)= 0.00693220 RMS(Int)= 0.00003022 Iteration 2 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93372 0.00001 0.00169 0.00021 0.00189 2.93561 R2 2.91433 -0.00004 -0.00066 -0.00064 -0.00130 2.91304 R3 2.06855 -0.00001 -0.00004 -0.00001 -0.00005 2.06851 R4 2.06792 -0.00002 -0.00017 -0.00004 -0.00021 2.06772 R5 2.90128 0.00002 -0.00015 0.00025 0.00010 2.90138 R6 2.06983 -0.00003 0.00002 -0.00014 -0.00012 2.06971 R7 2.06805 -0.00003 -0.00021 -0.00001 -0.00022 2.06783 R8 2.89103 0.00000 -0.00003 0.00015 0.00013 2.89117 R9 2.07054 -0.00003 0.00001 -0.00003 -0.00003 2.07052 R10 2.07600 -0.00003 0.00019 -0.00011 0.00007 2.07607 R11 2.89445 -0.00001 -0.00003 -0.00023 -0.00026 2.89419 R12 2.87533 -0.00001 -0.00065 0.00010 -0.00055 2.87478 R13 2.07968 -0.00001 0.00014 -0.00001 0.00012 2.07980 R14 2.07501 -0.00002 0.00017 -0.00003 0.00014 2.07515 R15 2.07014 -0.00002 -0.00003 0.00000 -0.00002 2.07012 R16 2.06890 -0.00002 -0.00002 -0.00005 -0.00007 2.06884 R17 2.06898 -0.00002 -0.00002 -0.00005 -0.00007 2.06890 R18 2.07050 -0.00001 -0.00021 0.00006 -0.00015 2.07035 A1 1.84340 0.00001 -0.00050 -0.00004 -0.00059 1.84281 A2 1.92944 0.00000 -0.00104 -0.00036 -0.00139 1.92805 A3 1.95350 0.00001 0.00049 0.00044 0.00094 1.95444 A4 1.93267 -0.00001 -0.00032 -0.00073 -0.00105 1.93162 A5 1.94541 -0.00001 0.00091 0.00063 0.00155 1.94696 A6 1.86090 0.00000 0.00044 0.00005 0.00048 1.86138 A7 1.83720 -0.00001 0.00011 0.00034 0.00042 1.83762 A8 1.92265 0.00001 -0.00048 0.00007 -0.00041 1.92224 A9 1.96386 0.00002 -0.00058 -0.00018 -0.00075 1.96311 A10 1.91439 0.00001 0.00085 0.00051 0.00137 1.91575 A11 1.96271 -0.00002 0.00008 -0.00058 -0.00049 1.96222 A12 1.86365 -0.00001 0.00005 -0.00013 -0.00009 1.86357 A13 1.81385 -0.00002 0.00089 0.00068 0.00155 1.81540 A14 1.97460 0.00000 0.00036 -0.00014 0.00022 1.97482 A15 1.92691 0.00001 0.00032 -0.00011 0.00022 1.92713 A16 1.97738 0.00000 -0.00025 -0.00013 -0.00037 1.97701 A17 1.89628 0.00001 -0.00071 -0.00014 -0.00085 1.89543 A18 1.87402 0.00000 -0.00060 -0.00015 -0.00076 1.87326 A19 1.77737 0.00001 -0.00045 -0.00014 -0.00061 1.77676 A20 2.00297 -0.00002 0.00039 -0.00025 0.00015 2.00312 A21 1.88487 0.00002 -0.00022 0.00034 0.00011 1.88498 A22 1.99764 0.00000 0.00062 0.00009 0.00072 1.99835 A23 1.89040 0.00000 -0.00055 -0.00014 -0.00069 1.88971 A24 1.90315 0.00000 0.00009 0.00011 0.00020 1.90335 A25 1.83132 0.00000 -0.00034 -0.00059 -0.00096 1.83037 A26 1.92479 0.00000 0.00024 0.00006 0.00031 1.92510 A27 1.97296 0.00000 0.00014 0.00010 0.00025 1.97321 A28 1.89264 0.00000 -0.00033 -0.00001 -0.00033 1.89230 A29 1.97215 0.00000 0.00027 0.00026 0.00054 1.97269 A30 1.86927 0.00000 0.00000 0.00018 0.00017 1.86944 A31 1.94291 0.00000 0.00013 -0.00001 0.00012 1.94304 A32 1.94284 0.00001 -0.00009 0.00007 -0.00002 1.94282 A33 1.92423 0.00001 -0.00045 0.00026 -0.00020 1.92403 A34 1.88336 -0.00001 0.00030 -0.00017 0.00013 1.88350 A35 1.88442 -0.00001 0.00002 -0.00010 -0.00008 1.88433 A36 1.88389 -0.00001 0.00011 -0.00006 0.00004 1.88393 D1 0.10009 0.00000 -0.00689 -0.00727 -0.01416 0.08593 D2 -1.96245 -0.00001 -0.00771 -0.00810 -0.01580 -1.97825 D3 2.24342 -0.00002 -0.00706 -0.00787 -0.01493 2.22849 D4 2.19145 0.00000 -0.00813 -0.00836 -0.01649 2.17496 D5 0.12891 -0.00002 -0.00895 -0.00919 -0.01814 0.11078 D6 -1.94841 -0.00002 -0.00830 -0.00896 -0.01726 -1.96567 D7 -2.02004 0.00000 -0.00796 -0.00826 -0.01621 -2.03625 D8 2.20061 -0.00001 -0.00877 -0.00909 -0.01785 2.18276 D9 0.12329 -0.00002 -0.00812 -0.00886 -0.01698 0.10631 D10 0.35967 0.00000 0.00637 0.00636 0.01273 0.37240 D11 -1.67511 0.00000 0.00682 0.00666 0.01349 -1.66163 D12 2.51613 0.00000 0.00656 0.00633 0.01288 2.52902 D13 -1.72957 0.00000 0.00809 0.00721 0.01530 -1.71427 D14 2.51883 0.00000 0.00854 0.00751 0.01606 2.53489 D15 0.42690 0.00000 0.00828 0.00718 0.01545 0.44235 D16 2.48502 0.00002 0.00717 0.00722 0.01438 2.49941 D17 0.45024 0.00002 0.00762 0.00753 0.01515 0.46539 D18 -1.64170 0.00002 0.00736 0.00719 0.01454 -1.62716 D19 -0.52320 0.00000 0.00482 0.00554 0.01037 -0.51284 D20 -2.67521 0.00001 0.00432 0.00533 0.00965 -2.66555 D21 1.50736 0.00000 0.00462 0.00569 0.01032 1.51767 D22 1.54489 0.00001 0.00474 0.00607 0.01081 1.55570 D23 -0.60711 0.00002 0.00424 0.00585 0.01010 -0.59702 D24 -2.70774 0.00001 0.00455 0.00622 0.01076 -2.69698 D25 -2.66726 -0.00001 0.00542 0.00588 0.01130 -2.65596 D26 1.46392 0.00001 0.00492 0.00567 0.01059 1.47451 D27 -0.63670 0.00000 0.00522 0.00603 0.01125 -0.62545 D28 0.74315 0.00001 -0.00089 -0.00160 -0.00250 0.74065 D29 2.91133 0.00001 -0.00021 -0.00174 -0.00195 2.90938 D30 -1.24527 0.00000 0.00001 -0.00151 -0.00151 -1.24678 D31 2.89333 0.00000 0.00001 -0.00140 -0.00140 2.89194 D32 -1.22168 0.00000 0.00069 -0.00153 -0.00084 -1.22252 D33 0.90491 -0.00001 0.00090 -0.00130 -0.00040 0.90451 D34 -1.30877 0.00000 -0.00139 -0.00177 -0.00316 -1.31192 D35 0.85941 0.00000 -0.00071 -0.00190 -0.00260 0.85681 D36 2.98599 -0.00001 -0.00049 -0.00167 -0.00216 2.98383 D37 -0.67991 -0.00002 -0.00339 -0.00296 -0.00635 -0.68627 D38 1.37684 -0.00002 -0.00344 -0.00320 -0.00664 1.37020 D39 -2.83690 -0.00001 -0.00350 -0.00283 -0.00632 -2.84322 D40 -2.85167 0.00001 -0.00392 -0.00261 -0.00652 -2.85820 D41 -0.79492 0.00000 -0.00397 -0.00284 -0.00681 -0.80173 D42 1.27453 0.00001 -0.00402 -0.00247 -0.00649 1.26804 D43 1.30440 0.00001 -0.00405 -0.00270 -0.00675 1.29765 D44 -2.92203 0.00001 -0.00410 -0.00294 -0.00705 -2.92907 D45 -0.85258 0.00001 -0.00416 -0.00257 -0.00672 -0.85931 D46 1.07092 0.00000 -0.00066 0.00018 -0.00048 1.07044 D47 -3.11019 0.00000 -0.00025 0.00000 -0.00024 -3.11043 D48 -1.01999 0.00000 -0.00047 0.00014 -0.00033 -1.02032 D49 3.11737 0.00000 -0.00050 -0.00014 -0.00064 3.11673 D50 -1.06374 0.00000 -0.00008 -0.00031 -0.00039 -1.06413 D51 1.02646 0.00000 -0.00030 -0.00017 -0.00048 1.02598 D52 -1.04570 0.00000 -0.00071 -0.00017 -0.00088 -1.04658 D53 1.05638 0.00000 -0.00029 -0.00034 -0.00064 1.05574 D54 -3.13660 0.00000 -0.00052 -0.00021 -0.00073 -3.13733 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.026702 0.001800 NO RMS Displacement 0.006933 0.001200 NO Predicted change in Energy=-1.584517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006265 -0.013090 -0.005892 2 6 0 -0.003050 -0.000776 1.547516 3 6 0 1.478799 0.001589 1.949264 4 6 0 2.174446 -0.736222 0.803652 5 6 0 1.472156 -0.144648 -0.422090 6 1 0 1.900945 0.846094 -0.623180 7 1 0 1.611176 -0.745783 -1.327267 8 6 0 3.689861 -0.603904 0.787418 9 1 0 4.135651 -1.020075 1.696604 10 1 0 4.125737 -1.125700 -0.070699 11 1 0 3.977498 0.451248 0.722492 12 1 0 1.907544 -1.801665 0.873526 13 1 0 1.659952 -0.452432 2.929847 14 1 0 1.863556 1.029866 1.988631 15 1 0 -0.489780 -0.903139 1.932729 16 1 0 -0.548842 0.853122 1.960248 17 1 0 -0.590076 -0.859725 -0.380773 18 1 0 -0.462009 0.890604 -0.421687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553460 0.000000 3 C 2.455253 1.535345 0.000000 4 C 2.435936 2.415721 1.529940 0.000000 5 C 1.541512 2.465012 2.375868 1.531540 0.000000 6 H 2.180985 3.009039 2.740231 2.148110 1.098120 7 H 2.213366 3.380109 3.363293 2.204128 1.095461 8 C 3.826193 3.818260 2.570078 1.521268 2.567497 9 H 4.589987 4.264979 2.857708 2.173537 3.514177 10 H 4.279667 4.575037 3.515297 2.173412 2.850865 11 H 4.076337 4.090202 2.819691 2.160478 2.818137 12 H 2.763158 2.710689 2.143072 1.100585 2.147997 13 H 3.404095 2.209164 1.095670 2.205889 3.371273 14 H 2.926109 2.177390 1.098609 2.149394 2.710029 15 H 2.187287 1.095241 2.166590 2.898410 3.157479 16 H 2.215947 1.094249 2.199218 3.358576 3.279561 17 H 1.094606 2.191048 3.232828 3.010099 2.183081 18 H 1.094189 2.209743 3.190375 3.331503 2.193796 6 7 8 9 10 6 H 0.000000 7 H 1.764590 0.000000 8 C 2.700463 2.968662 0.000000 9 H 3.722619 3.948671 1.094781 0.000000 10 H 3.023724 2.836603 1.094817 1.770484 0.000000 11 H 2.505755 3.351697 1.095580 1.771637 1.771410 12 H 3.041513 2.458904 2.149117 2.500561 2.503772 13 H 3.790547 4.267487 2.955245 2.823507 3.941657 14 H 2.618535 3.769855 2.729012 3.074078 3.742294 15 H 3.912551 3.881539 4.344040 4.632931 5.036493 16 H 3.560283 4.246167 4.633041 5.052015 5.467374 17 H 3.028822 2.398821 4.443870 5.164659 4.733475 18 H 2.371947 2.792120 4.575316 5.410760 5.023553 11 12 13 14 15 11 H 0.000000 12 H 3.063191 0.000000 13 H 3.325668 2.471879 0.000000 14 H 2.531137 3.043512 1.767640 0.000000 15 H 4.822407 2.770636 2.412204 3.045953 0.000000 16 H 4.709703 3.776598 2.742875 2.419031 1.757469 17 H 4.878378 2.949343 4.023520 3.899351 2.316082 18 H 4.605583 3.813223 4.187987 3.352205 2.959992 16 17 18 16 H 0.000000 17 H 2.901022 0.000000 18 H 2.383812 1.755484 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526681 0.773882 -0.007625 2 6 0 -1.516692 -0.778621 -0.061231 3 6 0 -0.057007 -1.182973 0.189976 4 6 0 0.753065 -0.008031 -0.361397 5 6 0 -0.051095 1.192486 0.146245 6 1 0 0.191780 1.349934 1.205532 7 1 0 0.188268 2.122414 -0.380986 8 6 0 2.220021 -0.000445 0.041394 9 1 0 2.738533 -0.891748 -0.326397 10 1 0 2.737453 0.878478 -0.356577 11 1 0 2.313270 0.018469 1.132834 12 1 0 0.682088 -0.031486 -1.459441 13 1 0 0.208375 -2.143465 -0.265569 14 1 0 0.137215 -1.267288 1.267989 15 1 0 -1.831354 -1.123711 -1.051914 16 1 0 -2.204438 -1.226648 0.662411 17 1 0 -1.951267 1.185971 -0.928533 18 1 0 -2.139596 1.151297 0.816476 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2807821 2.9414614 2.2215975 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3578692702 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 0.000021 0.000037 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22452481. 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(RHF) = -234.198825180 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243138515D-01 E2= -0.9462626934D-01 alpha-beta T2 = 0.1990892789D+00 E2= -0.5971038455D+00 beta-beta T2 = 0.3243138515D-01 E2= -0.9462626934D-01 ANorm= 0.1124256220D+01 E2 = -0.7863563842D+00 EUMP2 = -0.23498518156419D+03 IDoAtm=111111111111111111 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=22427232. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=6.20D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=8.96D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.16D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.66D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=3.71D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=6.12D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.00D-10 Max=4.51D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.79D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.03D-11 Max=1.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053697 0.000003749 0.000473586 2 6 -0.000168817 -0.000143030 -0.000492889 3 6 0.000333559 0.000179525 0.000138168 4 6 -0.000374690 -0.000196217 -0.000035193 5 6 0.000116110 0.000058512 -0.000063268 6 1 -0.000042160 -0.000009274 0.000001607 7 1 -0.000017637 -0.000008192 -0.000002132 8 6 0.000039785 0.000057765 0.000003515 9 1 0.000003706 -0.000014322 -0.000006936 10 1 0.000014193 -0.000006678 0.000012723 11 1 0.000046491 0.000045034 -0.000004367 12 1 0.000061241 0.000011666 -0.000002413 13 1 -0.000048994 -0.000033441 -0.000021579 14 1 -0.000061498 -0.000035886 0.000008098 15 1 -0.000002101 0.000052463 0.000054545 16 1 0.000046238 0.000047229 0.000055367 17 1 0.000028668 -0.000013682 -0.000068210 18 1 -0.000027789 0.000004780 -0.000050621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492889 RMS 0.000131231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281712 RMS 0.000041984 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.20D-06 DEPred=-1.58D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 8.4853D-01 2.2840D-01 Trust test= 1.39D+00 RLast= 7.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00023 0.00351 0.00513 0.01940 0.02054 Eigenvalues --- 0.03856 0.03966 0.04052 0.04311 0.04876 Eigenvalues --- 0.05316 0.05508 0.05575 0.05581 0.05614 Eigenvalues --- 0.05638 0.06577 0.07049 0.07115 0.07167 Eigenvalues --- 0.08515 0.09247 0.09651 0.11339 0.13349 Eigenvalues --- 0.15999 0.16099 0.16289 0.20268 0.21300 Eigenvalues --- 0.26525 0.27733 0.28028 0.29338 0.30123 Eigenvalues --- 0.31515 0.31812 0.31921 0.31933 0.31960 Eigenvalues --- 0.31972 0.31989 0.32006 0.32112 0.32158 Eigenvalues --- 0.32875 0.33822 0.48241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.42011843D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.38807 -6.01222 3.43511 0.16258 0.02646 Iteration 1 RMS(Cart)= 0.01344261 RMS(Int)= 0.00011208 Iteration 2 RMS(Cart)= 0.00013101 RMS(Int)= 0.00002715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93561 -0.00028 0.00127 -0.00016 0.00109 2.93671 R2 2.91304 -0.00001 -0.00180 -0.00031 -0.00212 2.91092 R3 2.06851 0.00002 -0.00007 0.00027 0.00020 2.06871 R4 2.06772 0.00003 -0.00020 0.00023 0.00003 2.06775 R5 2.90138 0.00012 0.00060 0.00089 0.00149 2.90287 R6 2.06971 -0.00002 -0.00034 0.00023 -0.00012 2.06959 R7 2.06783 0.00003 -0.00016 0.00012 -0.00003 2.06780 R8 2.89117 0.00000 0.00036 -0.00008 0.00029 2.89146 R9 2.07052 -0.00001 -0.00012 0.00014 0.00003 2.07054 R10 2.07607 -0.00005 -0.00022 0.00016 -0.00006 2.07602 R11 2.89419 -0.00003 -0.00056 -0.00001 -0.00056 2.89363 R12 2.87478 0.00011 -0.00008 -0.00011 -0.00019 2.87459 R13 2.07980 -0.00003 0.00000 0.00008 0.00008 2.07988 R14 2.07515 -0.00003 -0.00002 0.00025 0.00023 2.07537 R15 2.07012 0.00000 -0.00004 0.00015 0.00011 2.07023 R16 2.06884 0.00000 -0.00014 0.00024 0.00010 2.06894 R17 2.06890 0.00000 -0.00014 0.00021 0.00007 2.06897 R18 2.07035 0.00006 0.00000 0.00000 0.00000 2.07035 A1 1.84281 0.00007 -0.00043 -0.00020 -0.00076 1.84205 A2 1.92805 0.00002 -0.00131 -0.00024 -0.00152 1.92653 A3 1.95444 0.00000 0.00137 0.00059 0.00200 1.95644 A4 1.93162 -0.00005 -0.00187 -0.00081 -0.00264 1.92898 A5 1.94696 -0.00003 0.00193 0.00054 0.00251 1.94947 A6 1.86138 0.00000 0.00023 0.00010 0.00031 1.86169 A7 1.83762 0.00003 0.00080 0.00046 0.00113 1.83874 A8 1.92224 0.00003 0.00000 0.00036 0.00039 1.92263 A9 1.96311 0.00002 -0.00062 -0.00046 -0.00104 1.96207 A10 1.91575 -0.00002 0.00164 0.00069 0.00236 1.91812 A11 1.96222 -0.00006 -0.00138 -0.00089 -0.00223 1.95999 A12 1.86357 0.00000 -0.00035 -0.00010 -0.00048 1.86309 A13 1.81540 -0.00009 0.00203 0.00037 0.00232 1.81772 A14 1.97482 0.00001 -0.00018 -0.00008 -0.00022 1.97459 A15 1.92713 0.00000 -0.00004 0.00006 0.00003 1.92716 A16 1.97701 0.00003 -0.00047 -0.00004 -0.00049 1.97653 A17 1.89543 0.00005 -0.00070 -0.00027 -0.00095 1.89448 A18 1.87326 0.00000 -0.00062 -0.00005 -0.00068 1.87258 A19 1.77676 0.00003 -0.00055 -0.00014 -0.00074 1.77603 A20 2.00312 -0.00005 -0.00043 -0.00024 -0.00065 2.00248 A21 1.88498 0.00003 0.00074 0.00017 0.00092 1.88590 A22 1.99835 -0.00001 0.00052 0.00030 0.00085 1.99920 A23 1.88971 0.00001 -0.00053 0.00008 -0.00044 1.88927 A24 1.90335 0.00000 0.00021 -0.00015 0.00005 1.90340 A25 1.83037 -0.00006 -0.00162 -0.00067 -0.00239 1.82798 A26 1.92510 0.00000 0.00034 0.00004 0.00039 1.92549 A27 1.97321 0.00001 0.00031 -0.00016 0.00019 1.97340 A28 1.89230 0.00004 -0.00019 0.00026 0.00009 1.89240 A29 1.97269 0.00002 0.00072 0.00029 0.00104 1.97372 A30 1.86944 0.00000 0.00041 0.00026 0.00065 1.87009 A31 1.94304 -0.00001 0.00006 0.00004 0.00011 1.94314 A32 1.94282 0.00001 0.00017 -0.00013 0.00004 1.94286 A33 1.92403 0.00005 0.00037 -0.00039 -0.00002 1.92401 A34 1.88350 -0.00002 -0.00029 0.00025 -0.00004 1.88346 A35 1.88433 -0.00001 -0.00024 0.00011 -0.00013 1.88420 A36 1.88393 -0.00002 -0.00011 0.00014 0.00003 1.88397 D1 0.08593 0.00001 -0.02062 -0.00704 -0.02766 0.05827 D2 -1.97825 0.00000 -0.02300 -0.00830 -0.03129 -2.00954 D3 2.22849 -0.00003 -0.02216 -0.00811 -0.03028 2.19821 D4 2.17496 0.00000 -0.02380 -0.00826 -0.03207 2.14289 D5 0.11078 -0.00001 -0.02618 -0.00951 -0.03569 0.07508 D6 -1.96567 -0.00004 -0.02533 -0.00933 -0.03468 -2.00035 D7 -2.03625 0.00001 -0.02349 -0.00792 -0.03140 -2.06764 D8 2.18276 0.00000 -0.02588 -0.00917 -0.03502 2.14774 D9 0.10631 -0.00003 -0.02503 -0.00898 -0.03401 0.07230 D10 0.37240 0.00001 0.01813 0.00632 0.02444 0.39684 D11 -1.66163 0.00000 0.01907 0.00636 0.02544 -1.63618 D12 2.52902 0.00000 0.01810 0.00612 0.02421 2.55322 D13 -1.71427 -0.00003 0.02095 0.00716 0.02811 -1.68616 D14 2.53489 -0.00003 0.02189 0.00720 0.02911 2.56400 D15 0.44235 -0.00003 0.02091 0.00696 0.02787 0.47022 D16 2.49941 0.00003 0.02064 0.00722 0.02784 2.52725 D17 0.46539 0.00002 0.02158 0.00726 0.02884 0.49423 D18 -1.62716 0.00002 0.02060 0.00702 0.02760 -1.59955 D19 -0.51284 -0.00001 0.01559 0.00516 0.02076 -0.49208 D20 -2.66555 0.00000 0.01490 0.00501 0.01991 -2.64564 D21 1.51767 0.00000 0.01585 0.00508 0.02091 1.53859 D22 1.55570 0.00003 0.01686 0.00619 0.02305 1.57875 D23 -0.59702 0.00004 0.01618 0.00603 0.02221 -0.57481 D24 -2.69698 0.00004 0.01712 0.00610 0.02321 -2.67377 D25 -2.65596 -0.00003 0.01664 0.00595 0.02260 -2.63336 D26 1.47451 -0.00001 0.01595 0.00580 0.02176 1.49627 D27 -0.62545 -0.00001 0.01690 0.00586 0.02276 -0.60269 D28 0.74065 0.00002 -0.00438 -0.00131 -0.00571 0.73494 D29 2.90938 -0.00001 -0.00437 -0.00117 -0.00554 2.90384 D30 -1.24678 -0.00002 -0.00383 -0.00140 -0.00523 -1.25201 D31 2.89194 -0.00001 -0.00350 -0.00117 -0.00470 2.88724 D32 -1.22252 -0.00004 -0.00348 -0.00104 -0.00453 -1.22705 D33 0.90451 -0.00005 -0.00294 -0.00127 -0.00421 0.90029 D34 -1.31192 0.00004 -0.00505 -0.00144 -0.00650 -1.31842 D35 0.85681 0.00002 -0.00503 -0.00130 -0.00633 0.85048 D36 2.98383 0.00001 -0.00449 -0.00153 -0.00601 2.97782 D37 -0.68627 -0.00004 -0.00858 -0.00326 -0.01182 -0.69808 D38 1.37020 -0.00005 -0.00911 -0.00344 -0.01255 1.35765 D39 -2.84322 -0.00002 -0.00828 -0.00277 -0.01104 -2.85426 D40 -2.85820 0.00002 -0.00796 -0.00303 -0.01098 -2.86918 D41 -0.80173 0.00000 -0.00850 -0.00321 -0.01171 -0.81345 D42 1.26804 0.00003 -0.00767 -0.00254 -0.01020 1.25783 D43 1.29765 0.00002 -0.00819 -0.00310 -0.01129 1.28636 D44 -2.92907 0.00000 -0.00873 -0.00328 -0.01202 -2.94110 D45 -0.85931 0.00003 -0.00790 -0.00262 -0.01051 -0.86982 D46 1.07044 0.00002 0.00019 -0.00069 -0.00049 1.06995 D47 -3.11043 0.00000 -0.00002 -0.00043 -0.00044 -3.11087 D48 -1.02032 0.00001 0.00020 -0.00059 -0.00038 -1.02070 D49 3.11673 0.00000 -0.00047 -0.00083 -0.00132 3.11542 D50 -1.06413 -0.00002 -0.00068 -0.00057 -0.00126 -1.06540 D51 1.02598 -0.00001 -0.00046 -0.00074 -0.00121 1.02477 D52 -1.04658 0.00001 -0.00064 -0.00063 -0.00127 -1.04785 D53 1.05574 -0.00001 -0.00085 -0.00037 -0.00122 1.05453 D54 -3.13733 0.00000 -0.00063 -0.00053 -0.00116 -3.13849 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.049855 0.001800 NO RMS Displacement 0.013444 0.001200 NO Predicted change in Energy=-1.452608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006845 -0.023087 -0.006585 2 6 0 -0.002719 0.008243 1.547132 3 6 0 1.479550 -0.002742 1.950199 4 6 0 2.174203 -0.736104 0.800926 5 6 0 1.472365 -0.136995 -0.421041 6 1 0 1.893560 0.859636 -0.609321 7 1 0 1.618547 -0.726913 -1.332519 8 6 0 3.689695 -0.605639 0.786335 9 1 0 4.134453 -1.026451 1.693951 10 1 0 4.125561 -1.124083 -0.073865 11 1 0 3.978682 0.449443 0.726463 12 1 0 1.905839 -1.801616 0.864507 13 1 0 1.656450 -0.464888 2.927773 14 1 0 1.871338 1.022487 1.997998 15 1 0 -0.503525 -0.881245 1.943896 16 1 0 -0.535700 0.875550 1.948446 17 1 0 -0.574502 -0.886107 -0.369020 18 1 0 -0.479652 0.865875 -0.434937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554039 0.000000 3 C 2.457394 1.536133 0.000000 4 C 2.432578 2.418650 1.530095 0.000000 5 C 1.540393 2.463873 2.375047 1.531245 0.000000 6 H 2.180374 2.995169 2.732442 2.148009 1.098239 7 H 2.212548 3.385461 3.364517 2.204637 1.095521 8 C 3.825244 3.819631 2.569592 1.521167 2.567866 9 H 4.587909 4.267123 2.856948 2.173563 3.514404 10 H 4.277089 4.577389 3.515054 2.173380 2.852073 11 H 4.079837 4.088975 2.819160 2.160374 2.818209 12 H 2.753239 2.717382 2.143921 1.100626 2.147440 13 H 3.401793 2.209721 1.095684 2.205698 3.369860 14 H 2.939243 2.178086 1.098580 2.148802 2.712070 15 H 2.188037 1.095180 2.168962 2.915077 3.170327 16 H 2.215712 1.094231 2.198326 3.355265 3.266808 17 H 1.094713 2.190534 3.221527 2.991095 2.180261 18 H 1.094205 2.211695 3.206531 3.337160 2.194609 6 7 8 9 10 6 H 0.000000 7 H 1.765159 0.000000 8 C 2.705732 2.965451 0.000000 9 H 3.726122 3.947028 1.094833 0.000000 10 H 3.033757 2.833209 1.094854 1.770532 0.000000 11 H 2.510042 3.345663 1.095581 1.771598 1.771463 12 H 3.042135 2.462609 2.149096 2.501116 2.503349 13 H 3.784391 4.268510 2.956290 2.824565 3.942191 14 H 2.612494 3.770497 2.724948 3.067944 3.739237 15 H 3.910960 3.906649 4.358784 4.646977 5.055568 16 H 3.527567 4.239504 4.625839 5.049030 5.460368 17 H 3.032605 2.400653 4.426836 5.142937 4.715330 18 H 2.379619 2.782996 4.586971 5.422456 5.029740 11 12 13 14 15 11 H 0.000000 12 H 3.063169 0.000000 13 H 3.327842 2.471053 0.000000 14 H 2.527069 3.043280 1.767185 0.000000 15 H 4.831466 2.795925 2.409743 3.044191 0.000000 16 H 4.696218 3.781964 2.749796 2.412028 1.757095 17 H 4.869832 2.917505 4.002926 3.902260 2.314010 18 H 4.625906 3.807181 4.200200 3.386865 2.951584 16 17 18 16 H 0.000000 17 H 2.911286 0.000000 18 H 2.384061 1.755785 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525279 0.775107 -0.017098 2 6 0 -1.518190 -0.778492 -0.053377 3 6 0 -0.055827 -1.184187 0.184558 4 6 0 0.752828 -0.005448 -0.361190 5 6 0 -0.051997 1.190671 0.154820 6 1 0 0.182297 1.333987 1.218161 7 1 0 0.192678 2.126839 -0.358882 8 6 0 2.220140 -0.000184 0.039955 9 1 0 2.738295 -0.889484 -0.333302 10 1 0 2.737232 0.880930 -0.353694 11 1 0 2.314596 0.012593 1.131381 12 1 0 0.680554 -0.021521 -1.459323 13 1 0 0.206642 -2.140929 -0.280500 14 1 0 0.145717 -1.277908 1.260418 15 1 0 -1.848880 -1.134609 -1.034826 16 1 0 -2.196030 -1.216262 0.685698 17 1 0 -1.930716 1.176449 -0.951412 18 1 0 -2.152436 1.165105 0.790280 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2809973 2.9414052 2.2214799 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3569692234 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 0.000020 0.000051 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22452481. 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(RHF) = -234.198822161 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243208506D-01 E2= -0.9462713515D-01 alpha-beta T2 = 0.1990943969D+00 E2= -0.5971091565D+00 beta-beta T2 = 0.3243208506D-01 E2= -0.9462713515D-01 ANorm= 0.1124259119D+01 E2 = -0.7863634268D+00 EUMP2 = -0.23498518558777D+03 IDoAtm=111111111111111111 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=22427232. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=6.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=9.12D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.22D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.66D-07 Max=5.06D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=3.84D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=6.14D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.15D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.99D-10 Max=4.62D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.71D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.02D-11 Max=1.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002651 -0.000017175 0.000613230 2 6 -0.000229826 -0.000122347 -0.000607446 3 6 0.000387793 0.000140914 0.000175796 4 6 -0.000419552 -0.000192641 -0.000040465 5 6 0.000200172 0.000031551 -0.000100917 6 1 -0.000057369 -0.000032890 -0.000000270 7 1 -0.000024389 -0.000004918 0.000010102 8 6 0.000111848 0.000055436 -0.000006079 9 1 -0.000018331 -0.000004624 -0.000030491 10 1 0.000001247 0.000005476 0.000034520 11 1 0.000051515 0.000048058 -0.000006444 12 1 0.000044768 0.000028907 -0.000017025 13 1 -0.000066875 -0.000020251 -0.000035444 14 1 -0.000096496 -0.000045139 0.000009201 15 1 0.000032885 0.000071894 0.000059258 16 1 0.000045964 0.000044752 0.000056354 17 1 0.000043853 0.000009797 -0.000084265 18 1 -0.000009856 0.000003201 -0.000029615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613230 RMS 0.000158487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384229 RMS 0.000053827 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.02D-06 DEPred=-1.45D-07 R= 2.77D+01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4479D-01 Trust test= 2.77D+01 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00351 0.00527 0.01936 0.02057 Eigenvalues --- 0.03852 0.03966 0.04057 0.04285 0.04880 Eigenvalues --- 0.05256 0.05502 0.05571 0.05581 0.05594 Eigenvalues --- 0.05634 0.06558 0.07059 0.07108 0.07172 Eigenvalues --- 0.08442 0.09224 0.09601 0.11327 0.13327 Eigenvalues --- 0.16005 0.16085 0.16263 0.20303 0.21116 Eigenvalues --- 0.26538 0.27750 0.27846 0.29412 0.30039 Eigenvalues --- 0.31485 0.31806 0.31917 0.31921 0.31959 Eigenvalues --- 0.31964 0.31986 0.31993 0.32111 0.32158 Eigenvalues --- 0.32786 0.33601 0.51992 Eigenvalue 1 is 9.35D-05 Eigenvector: D5 D8 D6 D9 D4 1 0.24018 0.23502 0.23426 0.22910 0.21692 D7 D2 D3 D14 D17 1 0.21175 0.21108 0.20516 -0.19403 -0.19194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.19392514D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.64230 -1.28086 -3.59122 3.17783 0.05195 Iteration 1 RMS(Cart)= 0.02041700 RMS(Int)= 0.00026200 Iteration 2 RMS(Cart)= 0.00030034 RMS(Int)= 0.00007997 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93671 -0.00038 -0.00029 -0.00017 -0.00051 2.93620 R2 2.91092 0.00004 -0.00287 0.00015 -0.00275 2.90817 R3 2.06871 0.00000 0.00041 -0.00014 0.00027 2.06898 R4 2.06775 0.00002 0.00030 -0.00023 0.00007 2.06782 R5 2.90287 0.00013 0.00268 0.00042 0.00309 2.90596 R6 2.06959 -0.00005 -0.00023 -0.00013 -0.00036 2.06923 R7 2.06780 0.00003 0.00027 -0.00022 0.00004 2.06784 R8 2.89146 0.00001 0.00059 -0.00002 0.00062 2.89208 R9 2.07054 -0.00003 0.00008 -0.00022 -0.00015 2.07039 R10 2.07602 -0.00008 -0.00033 -0.00004 -0.00037 2.07564 R11 2.89363 -0.00007 -0.00096 -0.00016 -0.00108 2.89255 R12 2.87459 0.00015 0.00061 -0.00026 0.00035 2.87494 R13 2.07988 -0.00004 -0.00002 -0.00007 -0.00009 2.07979 R14 2.07537 -0.00005 0.00017 -0.00006 0.00011 2.07548 R15 2.07023 -0.00001 0.00028 -0.00020 0.00008 2.07032 R16 2.06894 -0.00003 0.00021 -0.00022 -0.00001 2.06892 R17 2.06897 -0.00003 0.00016 -0.00020 -0.00004 2.06894 R18 2.07035 0.00006 0.00035 -0.00024 0.00010 2.07045 A1 1.84205 0.00010 -0.00063 0.00015 -0.00089 1.84117 A2 1.92653 0.00003 -0.00135 0.00015 -0.00110 1.92543 A3 1.95644 -0.00002 0.00273 0.00014 0.00299 1.95943 A4 1.92898 -0.00007 -0.00418 -0.00049 -0.00455 1.92443 A5 1.94947 -0.00004 0.00324 0.00001 0.00337 1.95283 A6 1.86169 0.00001 0.00004 0.00003 0.00001 1.86170 A7 1.83874 0.00003 0.00181 0.00016 0.00159 1.84033 A8 1.92263 0.00003 0.00119 0.00051 0.00180 1.92443 A9 1.96207 0.00003 -0.00108 -0.00018 -0.00115 1.96092 A10 1.91812 -0.00003 0.00298 0.00009 0.00317 1.92129 A11 1.95999 -0.00005 -0.00388 -0.00046 -0.00422 1.95577 A12 1.86309 0.00000 -0.00083 -0.00009 -0.00097 1.86212 A13 1.81772 -0.00010 0.00294 0.00051 0.00320 1.82091 A14 1.97459 0.00000 -0.00084 -0.00009 -0.00083 1.97376 A15 1.92716 -0.00002 -0.00047 -0.00024 -0.00066 1.92650 A16 1.97653 0.00005 -0.00047 0.00000 -0.00039 1.97614 A17 1.89448 0.00006 -0.00071 -0.00005 -0.00069 1.89379 A18 1.87258 0.00000 -0.00043 -0.00013 -0.00061 1.87197 A19 1.77603 0.00003 -0.00071 0.00036 -0.00047 1.77556 A20 2.00248 -0.00005 -0.00159 0.00003 -0.00148 2.00100 A21 1.88590 0.00002 0.00183 -0.00007 0.00175 1.88765 A22 1.99920 -0.00002 0.00067 0.00013 0.00086 2.00007 A23 1.88927 0.00000 -0.00019 -0.00045 -0.00064 1.88863 A24 1.90340 0.00001 0.00009 -0.00003 0.00004 1.90344 A25 1.82798 -0.00008 -0.00369 -0.00022 -0.00418 1.82380 A26 1.92549 -0.00001 0.00030 0.00009 0.00043 1.92593 A27 1.97340 0.00002 0.00018 -0.00010 0.00020 1.97359 A28 1.89240 0.00004 0.00056 0.00004 0.00066 1.89306 A29 1.97372 0.00003 0.00150 0.00013 0.00171 1.97543 A30 1.87009 -0.00001 0.00113 0.00007 0.00116 1.87125 A31 1.94314 -0.00003 -0.00002 -0.00012 -0.00013 1.94301 A32 1.94286 0.00001 0.00018 -0.00010 0.00008 1.94294 A33 1.92401 0.00006 0.00065 -0.00040 0.00025 1.92426 A34 1.88346 -0.00001 -0.00048 0.00030 -0.00019 1.88327 A35 1.88420 -0.00001 -0.00026 0.00017 -0.00010 1.88411 A36 1.88397 -0.00002 -0.00010 0.00018 0.00008 1.88405 D1 0.05827 0.00001 -0.03919 -0.00314 -0.04233 0.01593 D2 -2.00954 0.00001 -0.04434 -0.00360 -0.04791 -2.05745 D3 2.19821 -0.00003 -0.04341 -0.00371 -0.04715 2.15105 D4 2.14289 -0.00001 -0.04524 -0.00356 -0.04884 2.09405 D5 0.07508 0.00000 -0.05039 -0.00402 -0.05442 0.02066 D6 -2.00035 -0.00004 -0.04946 -0.00413 -0.05366 -2.05402 D7 -2.06764 0.00000 -0.04433 -0.00333 -0.04763 -2.11527 D8 2.14774 0.00001 -0.04948 -0.00379 -0.05320 2.09453 D9 0.07230 -0.00003 -0.04854 -0.00390 -0.05244 0.01985 D10 0.39684 0.00001 0.03423 0.00206 0.03627 0.43311 D11 -1.63618 0.00001 0.03545 0.00209 0.03756 -1.59862 D12 2.55322 0.00001 0.03367 0.00200 0.03565 2.58887 D13 -1.68616 -0.00004 0.03843 0.00205 0.04049 -1.64567 D14 2.56400 -0.00005 0.03964 0.00208 0.04178 2.60579 D15 0.47022 -0.00005 0.03786 0.00199 0.03987 0.51009 D16 2.52725 0.00002 0.03903 0.00233 0.04131 2.56856 D17 0.49423 0.00002 0.04024 0.00236 0.04260 0.53683 D18 -1.59955 0.00002 0.03846 0.00227 0.04069 -1.55887 D19 -0.49208 0.00000 0.02989 0.00306 0.03296 -0.45912 D20 -2.64564 0.00000 0.02896 0.00277 0.03175 -2.61389 D21 1.53859 0.00001 0.03043 0.00317 0.03357 1.57216 D22 1.57875 0.00004 0.03383 0.00380 0.03761 1.61636 D23 -0.57481 0.00004 0.03290 0.00351 0.03640 -0.53841 D24 -2.67377 0.00005 0.03437 0.00391 0.03822 -2.63555 D25 -2.63336 -0.00002 0.03231 0.00345 0.03580 -2.59756 D26 1.49627 -0.00002 0.03138 0.00316 0.03459 1.53086 D27 -0.60269 -0.00001 0.03285 0.00356 0.03641 -0.56628 D28 0.73494 0.00001 -0.00884 -0.00170 -0.01060 0.72434 D29 2.90384 -0.00002 -0.00941 -0.00126 -0.01069 2.89314 D30 -1.25201 -0.00001 -0.00899 -0.00133 -0.01033 -1.26234 D31 2.88724 -0.00002 -0.00816 -0.00147 -0.00968 2.87756 D32 -1.22705 -0.00005 -0.00873 -0.00103 -0.00977 -1.23682 D33 0.90029 -0.00005 -0.00831 -0.00110 -0.00941 0.89088 D34 -1.31842 0.00005 -0.00947 -0.00167 -0.01115 -1.32957 D35 0.85048 0.00002 -0.01004 -0.00123 -0.01125 0.83923 D36 2.97782 0.00003 -0.00962 -0.00130 -0.01088 2.96694 D37 -0.69808 -0.00002 -0.01608 -0.00021 -0.01621 -0.71429 D38 1.35765 -0.00005 -0.01737 -0.00020 -0.01754 1.34011 D39 -2.85426 -0.00001 -0.01467 0.00000 -0.01460 -2.86886 D40 -2.86918 0.00003 -0.01400 -0.00057 -0.01454 -2.88372 D41 -0.81345 0.00000 -0.01529 -0.00056 -0.01588 -0.82933 D42 1.25783 0.00004 -0.01259 -0.00037 -0.01294 1.24489 D43 1.28636 0.00002 -0.01443 -0.00029 -0.01470 1.27166 D44 -2.94110 -0.00001 -0.01572 -0.00028 -0.01604 -2.95713 D45 -0.86982 0.00003 -0.01302 -0.00009 -0.01310 -0.88291 D46 1.06995 0.00002 0.00000 -0.00085 -0.00083 1.06912 D47 -3.11087 -0.00001 -0.00051 -0.00062 -0.00111 -3.11197 D48 -1.02070 0.00001 -0.00009 -0.00072 -0.00079 -1.02149 D49 3.11542 0.00001 -0.00164 -0.00025 -0.00191 3.11350 D50 -1.06540 -0.00002 -0.00214 -0.00002 -0.00219 -1.06759 D51 1.02477 0.00000 -0.00173 -0.00012 -0.00187 1.02290 D52 -1.04785 0.00001 -0.00136 -0.00077 -0.00212 -1.04997 D53 1.05453 -0.00002 -0.00186 -0.00054 -0.00240 1.05213 D54 -3.13849 0.00000 -0.00145 -0.00064 -0.00208 -3.14057 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.072008 0.001800 NO RMS Displacement 0.020417 0.001200 NO Predicted change in Energy=-1.278668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007430 -0.038110 -0.006796 2 6 0 -0.002307 0.022339 1.545788 3 6 0 1.480485 -0.010510 1.951971 4 6 0 2.173732 -0.736365 0.796660 5 6 0 1.472477 -0.126498 -0.419588 6 1 0 1.882144 0.878228 -0.589761 7 1 0 1.628110 -0.700252 -1.339830 8 6 0 3.689526 -0.607014 0.784451 9 1 0 4.132918 -1.034496 1.689607 10 1 0 4.125914 -1.120044 -0.078702 11 1 0 3.979702 0.448205 0.732213 12 1 0 1.904409 -1.802130 0.850388 13 1 0 1.649139 -0.486251 2.924379 14 1 0 1.882729 1.009672 2.014210 15 1 0 -0.525133 -0.845658 1.960798 16 1 0 -0.513871 0.910349 1.929368 17 1 0 -0.550634 -0.924212 -0.350980 18 1 0 -0.504610 0.828110 -0.453838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553768 0.000000 3 C 2.459963 1.537770 0.000000 4 C 2.427049 2.423215 1.530424 0.000000 5 C 1.538940 2.461675 2.374407 1.530672 0.000000 6 H 2.179453 2.973932 2.722422 2.148045 1.098298 7 H 2.211425 3.392225 3.366525 2.205357 1.095564 8 C 3.823246 3.821695 2.568809 1.521353 2.568251 9 H 4.583999 4.270559 2.855308 2.173626 3.514415 10 H 4.273205 4.581071 3.514681 2.173587 2.853780 11 H 4.084098 4.086522 2.818565 2.160761 2.818351 12 H 2.738916 2.729073 2.145483 1.100580 2.146427 13 H 3.396592 2.210532 1.095606 2.205662 3.367900 14 H 2.958887 2.178900 1.098383 2.148431 2.717087 15 H 2.188967 1.094989 2.172569 2.941264 3.189651 16 H 2.214675 1.094255 2.196804 3.349314 3.246263 17 H 1.094856 2.189600 3.203729 2.962184 2.175784 18 H 1.094245 2.213612 3.229830 3.344374 2.195751 6 7 8 9 10 6 H 0.000000 7 H 1.765994 0.000000 8 C 2.713122 2.961537 0.000000 9 H 3.730953 3.945032 1.094827 0.000000 10 H 3.047749 2.829434 1.094836 1.770391 0.000000 11 H 2.516403 3.338009 1.095635 1.771576 1.771543 12 H 3.042835 2.467292 2.149254 2.501960 2.502705 13 H 3.776939 4.269628 2.959233 2.827436 3.943932 14 H 2.607286 3.773361 2.718547 3.057342 3.734681 15 H 3.907956 3.943570 4.382248 4.669759 5.085969 16 H 3.476770 4.227266 4.613217 5.043070 5.448159 17 H 3.037140 2.403104 4.400998 5.109973 4.688559 18 H 2.391147 2.769362 4.602577 5.437860 5.037636 11 12 13 14 15 11 H 0.000000 12 H 3.063464 0.000000 13 H 3.333215 2.469442 0.000000 14 H 2.521122 3.043219 1.766566 0.000000 15 H 4.845311 2.837345 2.405228 3.040214 0.000000 16 H 4.673217 3.790755 2.760281 2.400157 1.756325 17 H 4.856005 2.870760 3.969734 3.905802 2.313253 18 H 4.654041 3.797702 4.216459 3.438548 2.938092 16 17 18 16 H 0.000000 17 H 2.926936 0.000000 18 H 2.384642 1.755941 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522726 0.776439 -0.030955 2 6 0 -1.520784 -0.777297 -0.040846 3 6 0 -0.054224 -1.186331 0.175091 4 6 0 0.752411 -0.001501 -0.361299 5 6 0 -0.053118 1.188061 0.166924 6 1 0 0.168426 1.311142 1.235581 7 1 0 0.198503 2.132891 -0.327288 8 6 0 2.220188 -0.000044 0.038880 9 1 0 2.737719 -0.886286 -0.342410 10 1 0 2.737359 0.884097 -0.347765 11 1 0 2.315702 0.003316 1.130339 12 1 0 0.679313 -0.005937 -1.459440 13 1 0 0.202058 -2.136682 -0.306057 14 1 0 0.158402 -1.296100 1.247092 15 1 0 -1.876994 -1.150803 -1.006562 16 1 0 -2.181706 -1.199139 0.722453 17 1 0 -1.899526 1.162228 -0.983792 18 1 0 -2.169737 1.185301 0.751080 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2817466 2.9415445 2.2216244 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3645082062 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000830 0.000012 0.000167 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=22452554. 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(RHF) = -234.198826711 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243170948D-01 E2= -0.9462784246D-01 alpha-beta T2 = 0.1990896486D+00 E2= -0.5971074703D+00 beta-beta T2 = 0.3243170948D-01 E2= -0.9462784246D-01 ANorm= 0.1124256673D+01 E2 = -0.7863631552D+00 EUMP2 = -0.23498518986579D+03 IDoAtm=111111111111111111 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=22427302. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=7.07D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=9.74D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.27D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.66D-07 Max=5.06D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.44D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=4.08D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=6.27D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-10 Max=4.86D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.66D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.02D-11 Max=1.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057108 -0.000007597 0.000293632 2 6 -0.000125604 -0.000041488 -0.000286270 3 6 0.000158564 0.000008035 0.000068592 4 6 -0.000110291 -0.000031261 0.000006242 5 6 0.000104306 0.000006980 -0.000062632 6 1 -0.000030467 -0.000016431 -0.000013779 7 1 -0.000014301 -0.000019367 0.000023133 8 6 0.000074956 0.000017852 0.000001077 9 1 -0.000009874 0.000003374 -0.000014259 10 1 -0.000006709 0.000006045 0.000016601 11 1 0.000013599 0.000013158 -0.000002594 12 1 0.000007554 0.000017200 -0.000005688 13 1 -0.000015562 -0.000019204 -0.000024744 14 1 -0.000036773 -0.000017587 0.000007772 15 1 0.000008087 0.000022846 0.000012697 16 1 0.000018243 0.000032114 -0.000014578 17 1 0.000020459 -0.000000533 -0.000030612 18 1 0.000000919 0.000025863 0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293632 RMS 0.000070018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234793 RMS 0.000029114 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.28D-06 DEPred=-1.28D-06 R= 3.35D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7731D-01 Trust test= 3.35D+00 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00010 0.00351 0.00548 0.01935 0.02084 Eigenvalues --- 0.03856 0.03968 0.04070 0.04260 0.04876 Eigenvalues --- 0.05125 0.05497 0.05535 0.05577 0.05580 Eigenvalues --- 0.05630 0.06555 0.07000 0.07084 0.07185 Eigenvalues --- 0.07883 0.09080 0.09459 0.11341 0.13310 Eigenvalues --- 0.16003 0.16097 0.16265 0.20328 0.20789 Eigenvalues --- 0.26521 0.27608 0.27839 0.29145 0.30081 Eigenvalues --- 0.31055 0.31799 0.31908 0.31924 0.31959 Eigenvalues --- 0.31963 0.31983 0.31990 0.32117 0.32158 Eigenvalues --- 0.32679 0.33407 0.39430 Eigenvalue 1 is 9.85D-05 Eigenvector: D5 D6 D8 D9 D4 1 0.24197 0.23766 0.23579 0.23147 0.21684 D2 D7 D3 D1 D14 1 0.21344 0.21066 0.20912 0.18831 -0.18359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.88112740D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99953 0.31812 -0.18692 -1.68696 1.55623 Iteration 1 RMS(Cart)= 0.00367881 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00001369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93620 -0.00023 -0.00072 -0.00020 -0.00093 2.93527 R2 2.90817 0.00006 -0.00032 0.00005 -0.00028 2.90790 R3 2.06898 0.00000 0.00011 -0.00005 0.00006 2.06904 R4 2.06782 0.00001 0.00015 -0.00011 0.00004 2.06787 R5 2.90596 0.00010 0.00058 0.00033 0.00091 2.90688 R6 2.06923 -0.00002 -0.00004 -0.00004 -0.00008 2.06915 R7 2.06784 0.00001 0.00017 -0.00014 0.00003 2.06787 R8 2.89208 -0.00002 0.00015 -0.00008 0.00007 2.89216 R9 2.07039 -0.00002 0.00004 -0.00012 -0.00008 2.07032 R10 2.07564 -0.00003 -0.00013 0.00000 -0.00013 2.07551 R11 2.89255 -0.00001 -0.00019 0.00005 -0.00012 2.89243 R12 2.87494 0.00008 0.00042 -0.00019 0.00023 2.87517 R13 2.07979 -0.00002 -0.00005 -0.00002 -0.00007 2.07973 R14 2.07548 -0.00002 -0.00002 -0.00001 -0.00003 2.07545 R15 2.07032 -0.00001 0.00009 -0.00012 -0.00003 2.07029 R16 2.06892 -0.00002 0.00007 -0.00010 -0.00004 2.06889 R17 2.06894 -0.00002 0.00006 -0.00010 -0.00005 2.06889 R18 2.07045 0.00002 0.00018 -0.00015 0.00003 2.07048 A1 1.84117 0.00004 0.00008 0.00007 0.00008 1.84125 A2 1.92543 0.00001 0.00009 0.00001 0.00013 1.92556 A3 1.95943 -0.00003 0.00031 -0.00009 0.00023 1.95967 A4 1.92443 -0.00003 -0.00071 -0.00025 -0.00094 1.92348 A5 1.95283 -0.00001 0.00034 0.00009 0.00044 1.95327 A6 1.86170 0.00001 -0.00013 0.00017 0.00003 1.86173 A7 1.84033 0.00002 0.00032 0.00022 0.00048 1.84081 A8 1.92443 0.00000 0.00037 0.00021 0.00060 1.92502 A9 1.96092 -0.00001 -0.00002 -0.00044 -0.00044 1.96048 A10 1.92129 -0.00001 0.00026 0.00034 0.00062 1.92190 A11 1.95577 -0.00001 -0.00075 -0.00035 -0.00108 1.95469 A12 1.86212 0.00001 -0.00016 0.00004 -0.00013 1.86199 A13 1.82091 -0.00002 0.00029 0.00048 0.00072 1.82163 A14 1.97376 0.00001 -0.00030 0.00004 -0.00025 1.97351 A15 1.92650 -0.00002 -0.00026 -0.00005 -0.00030 1.92620 A16 1.97614 0.00001 0.00003 -0.00025 -0.00021 1.97593 A17 1.89379 0.00002 0.00012 -0.00010 0.00003 1.89382 A18 1.87197 0.00000 0.00013 -0.00011 0.00001 1.87198 A19 1.77556 0.00000 0.00003 0.00036 0.00037 1.77593 A20 2.00100 0.00000 -0.00043 -0.00004 -0.00046 2.00054 A21 1.88765 0.00000 0.00041 -0.00014 0.00027 1.88792 A22 2.00007 0.00000 -0.00009 0.00012 0.00004 2.00011 A23 1.88863 0.00000 0.00011 -0.00024 -0.00013 1.88850 A24 1.90344 0.00001 0.00003 -0.00007 -0.00005 1.90339 A25 1.82380 -0.00003 -0.00059 0.00004 -0.00059 1.82321 A26 1.92593 -0.00001 -0.00006 0.00001 -0.00005 1.92588 A27 1.97359 0.00001 -0.00001 -0.00015 -0.00014 1.97346 A28 1.89306 0.00002 0.00021 0.00019 0.00041 1.89347 A29 1.97543 0.00001 0.00022 -0.00014 0.00009 1.97552 A30 1.87125 0.00000 0.00022 0.00006 0.00028 1.87153 A31 1.94301 -0.00001 -0.00006 0.00000 -0.00006 1.94294 A32 1.94294 0.00000 0.00007 -0.00009 -0.00002 1.94293 A33 1.92426 0.00002 0.00032 -0.00025 0.00008 1.92434 A34 1.88327 0.00000 -0.00021 0.00017 -0.00004 1.88323 A35 1.88411 0.00000 -0.00007 0.00008 0.00001 1.88412 A36 1.88405 -0.00001 -0.00007 0.00010 0.00003 1.88408 D1 0.01593 0.00000 -0.00522 -0.00224 -0.00747 0.00846 D2 -2.05745 0.00000 -0.00590 -0.00288 -0.00879 -2.06624 D3 2.15105 -0.00001 -0.00595 -0.00278 -0.00874 2.14231 D4 2.09405 -0.00001 -0.00597 -0.00250 -0.00848 2.08557 D5 0.02066 -0.00001 -0.00665 -0.00314 -0.00979 0.01087 D6 -2.05402 -0.00001 -0.00670 -0.00304 -0.00975 -2.06376 D7 -2.11527 0.00000 -0.00587 -0.00234 -0.00820 -2.12347 D8 2.09453 0.00000 -0.00655 -0.00298 -0.00952 2.08502 D9 0.01985 -0.00001 -0.00659 -0.00288 -0.00947 0.01038 D10 0.43311 0.00000 0.00439 0.00108 0.00547 0.43858 D11 -1.59862 0.00000 0.00449 0.00084 0.00534 -1.59328 D12 2.58887 0.00000 0.00425 0.00085 0.00510 2.59397 D13 -1.64567 -0.00002 0.00460 0.00116 0.00576 -1.63991 D14 2.60579 -0.00002 0.00471 0.00091 0.00563 2.61142 D15 0.51009 -0.00002 0.00447 0.00092 0.00539 0.51548 D16 2.56856 -0.00001 0.00501 0.00106 0.00607 2.57462 D17 0.53683 -0.00001 0.00512 0.00082 0.00593 0.54276 D18 -1.55887 -0.00001 0.00488 0.00082 0.00569 -1.55317 D19 -0.45912 0.00000 0.00419 0.00255 0.00673 -0.45239 D20 -2.61389 0.00001 0.00413 0.00251 0.00665 -2.60724 D21 1.57216 0.00001 0.00436 0.00266 0.00702 1.57918 D22 1.61636 0.00001 0.00494 0.00309 0.00803 1.62439 D23 -0.53841 0.00001 0.00489 0.00306 0.00795 -0.53046 D24 -2.63555 0.00001 0.00511 0.00321 0.00831 -2.62723 D25 -2.59756 0.00001 0.00444 0.00315 0.00759 -2.58996 D26 1.53086 0.00001 0.00439 0.00311 0.00751 1.53837 D27 -0.56628 0.00001 0.00461 0.00327 0.00788 -0.55840 D28 0.72434 -0.00002 -0.00150 -0.00189 -0.00339 0.72095 D29 2.89314 -0.00002 -0.00184 -0.00151 -0.00334 2.88980 D30 -1.26234 -0.00001 -0.00179 -0.00173 -0.00351 -1.26585 D31 2.87756 -0.00002 -0.00166 -0.00166 -0.00333 2.87423 D32 -1.23682 -0.00002 -0.00200 -0.00128 -0.00328 -1.24010 D33 0.89088 -0.00001 -0.00195 -0.00150 -0.00345 0.88743 D34 -1.32957 0.00001 -0.00140 -0.00203 -0.00342 -1.33300 D35 0.83923 0.00001 -0.00173 -0.00165 -0.00338 0.83585 D36 2.96694 0.00001 -0.00168 -0.00187 -0.00355 2.96339 D37 -0.71429 0.00001 -0.00185 0.00047 -0.00135 -0.71564 D38 1.34011 -0.00001 -0.00212 0.00060 -0.00152 1.33859 D39 -2.86886 0.00001 -0.00157 0.00072 -0.00084 -2.86970 D40 -2.88372 0.00002 -0.00128 0.00021 -0.00107 -2.88479 D41 -0.82933 0.00000 -0.00156 0.00033 -0.00123 -0.83056 D42 1.24489 0.00002 -0.00100 0.00045 -0.00055 1.24434 D43 1.27166 0.00001 -0.00134 0.00040 -0.00093 1.27073 D44 -2.95713 -0.00001 -0.00161 0.00052 -0.00110 -2.95823 D45 -0.88291 0.00001 -0.00106 0.00064 -0.00042 -0.88333 D46 1.06912 0.00000 0.00021 -0.00064 -0.00042 1.06869 D47 -3.11197 0.00000 -0.00006 -0.00048 -0.00053 -3.11250 D48 -1.02149 0.00000 0.00012 -0.00057 -0.00045 -1.02194 D49 3.11350 0.00000 -0.00014 -0.00010 -0.00024 3.11326 D50 -1.06759 -0.00001 -0.00041 0.00006 -0.00035 -1.06794 D51 1.02290 0.00000 -0.00024 -0.00003 -0.00027 1.02263 D52 -1.04997 0.00000 -0.00005 -0.00038 -0.00042 -1.05039 D53 1.05213 0.00000 -0.00031 -0.00022 -0.00053 1.05160 D54 -3.14057 0.00000 -0.00014 -0.00031 -0.00045 -3.14102 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013808 0.001800 NO RMS Displacement 0.003679 0.001200 NO Predicted change in Energy=-4.436713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007566 -0.040447 -0.006595 2 6 0 -0.002304 0.025068 1.545290 3 6 0 1.480575 -0.012809 1.952546 4 6 0 2.173812 -0.736633 0.795903 5 6 0 1.472351 -0.125504 -0.419510 6 1 0 1.880234 0.880248 -0.587788 7 1 0 1.628846 -0.697484 -1.340691 8 6 0 3.689650 -0.606338 0.784106 9 1 0 4.133074 -1.034626 1.688843 10 1 0 4.126478 -1.118171 -0.079503 11 1 0 3.979280 0.449110 0.733133 12 1 0 1.905186 -1.802622 0.847888 13 1 0 1.647056 -0.492015 2.923580 14 1 0 1.884934 1.006228 2.018511 15 1 0 -0.529914 -0.838351 1.963667 16 1 0 -0.509056 0.917326 1.925421 17 1 0 -0.547155 -0.929910 -0.347886 18 1 0 -0.508181 0.822295 -0.456576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553276 0.000000 3 C 2.460398 1.538253 0.000000 4 C 2.426331 2.424303 1.530464 0.000000 5 C 1.538794 2.461243 2.374745 1.530606 0.000000 6 H 2.179278 2.970741 2.722237 2.148276 1.098282 7 H 2.211188 3.392878 3.366923 2.205347 1.095549 8 C 3.822936 3.822119 2.568567 1.521473 2.568327 9 H 4.583426 4.271406 2.854715 2.173672 3.514414 10 H 4.272835 4.581897 3.514519 2.173663 2.854011 11 H 4.084336 4.085636 2.818486 2.160936 2.818415 12 H 2.737521 2.732277 2.145692 1.100543 2.146245 13 H 3.395233 2.210756 1.095565 2.205520 3.367655 14 H 2.962792 2.179055 1.098314 2.148437 2.719373 15 H 2.188934 1.094945 2.173410 2.946889 3.193235 16 H 2.213935 1.094268 2.196479 3.348010 3.242248 17 H 1.094888 2.189283 3.200742 2.957916 2.174995 18 H 1.094268 2.213358 3.233639 3.345451 2.195952 6 7 8 9 10 6 H 0.000000 7 H 1.766153 0.000000 8 C 2.714040 2.961416 0.000000 9 H 3.731632 3.944985 1.094808 0.000000 10 H 3.049203 2.829441 1.094812 1.770331 0.000000 11 H 2.517282 3.337659 1.095652 1.771583 1.771557 12 H 3.042956 2.467301 2.149296 2.502101 2.502532 13 H 3.777193 4.269257 2.960171 2.828301 3.944378 14 H 2.609347 3.775243 2.716822 3.054160 3.733531 15 H 3.907982 3.949541 4.387472 4.675202 5.092625 16 H 3.467896 4.224421 4.610128 5.041374 5.445286 17 H 3.037506 2.403053 4.397342 5.105269 4.685116 18 H 2.392719 2.767358 4.604570 5.439874 5.038616 11 12 13 14 15 11 H 0.000000 12 H 3.063549 0.000000 13 H 3.335123 2.468364 0.000000 14 H 2.519695 3.043092 1.766485 0.000000 15 H 4.848155 2.846839 2.404283 3.039239 0.000000 16 H 4.667541 3.793120 2.762495 2.397448 1.756218 17 H 4.853752 2.864520 3.963433 3.906856 2.313429 18 H 4.657466 3.796862 4.218757 3.447737 2.935268 16 17 18 16 H 0.000000 17 H 2.929447 0.000000 18 H 2.383893 1.756005 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522395 0.776389 -0.032913 2 6 0 -1.521349 -0.776878 -0.038172 3 6 0 -0.053808 -1.186922 0.172566 4 6 0 0.752492 -0.000776 -0.361527 5 6 0 -0.053330 1.187819 0.168233 6 1 0 0.166380 1.308673 1.237506 7 1 0 0.198848 2.133612 -0.323813 8 6 0 2.220177 0.000011 0.039451 9 1 0 2.737784 -0.885716 -0.342878 10 1 0 2.737599 0.884613 -0.345732 11 1 0 2.315209 0.001809 1.130972 12 1 0 0.680023 -0.003173 -1.459679 13 1 0 0.200840 -2.135630 -0.312582 14 1 0 0.161201 -1.300662 1.243607 15 1 0 -1.883177 -1.153663 -1.000470 16 1 0 -2.178288 -1.195632 0.730267 17 1 0 -1.895068 1.159704 -0.988405 18 1 0 -2.172081 1.188204 0.745379 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2818229 2.9414468 2.2214764 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3615590292 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000020 0.000016 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=22452554. 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(RHF) = -234.198834970 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243079469D-01 E2= -0.9462645077D-01 alpha-beta T2 = 0.1990853079D+00 E2= -0.5971026616D+00 beta-beta T2 = 0.3243079469D-01 E2= -0.9462645077D-01 ANorm= 0.1124253929D+01 E2 = -0.7863555632D+00 EUMP2 = -0.23498519053318D+03 IDoAtm=111111111111111111 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=22427222. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=7.22D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=9.92D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.66D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.45D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=4.10D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=6.54D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-10 Max=4.88D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.70D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.02D-11 Max=1.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036490 -0.000022584 0.000049521 2 6 -0.000033715 -0.000012093 -0.000033927 3 6 0.000021841 0.000007798 -0.000004602 4 6 -0.000016910 -0.000004948 0.000008753 5 6 0.000041144 0.000022618 -0.000016326 6 1 -0.000002138 -0.000007040 -0.000007428 7 1 0.000001648 -0.000011832 0.000009229 8 6 0.000026144 0.000000710 -0.000002577 9 1 -0.000002060 0.000001801 -0.000001537 10 1 -0.000000037 0.000001408 0.000001672 11 1 -0.000001083 0.000000651 -0.000000366 12 1 -0.000003573 0.000001735 -0.000007771 13 1 0.000005091 -0.000010737 -0.000007816 14 1 -0.000009225 0.000000282 0.000010484 15 1 -0.000000786 0.000008344 0.000003118 16 1 0.000002779 0.000011773 -0.000011399 17 1 0.000002657 0.000003089 -0.000003664 18 1 0.000004714 0.000009024 0.000014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049521 RMS 0.000015133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041144 RMS 0.000007374 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -6.67D-07 DEPred=-4.44D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.05D-02 DXMaxT set to 6.77D-01 ITU= 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00009 0.00352 0.00474 0.01931 0.02031 Eigenvalues --- 0.03871 0.03961 0.04052 0.04247 0.04880 Eigenvalues --- 0.05105 0.05494 0.05524 0.05577 0.05581 Eigenvalues --- 0.05634 0.06584 0.07013 0.07106 0.07203 Eigenvalues --- 0.07542 0.08954 0.09411 0.11380 0.13317 Eigenvalues --- 0.15998 0.16140 0.16272 0.20004 0.20472 Eigenvalues --- 0.25369 0.26566 0.27874 0.28083 0.29903 Eigenvalues --- 0.30542 0.31792 0.31917 0.31933 0.31960 Eigenvalues --- 0.31963 0.31977 0.31990 0.32122 0.32158 Eigenvalues --- 0.32533 0.33988 0.34459 Eigenvalue 1 is 8.75D-05 Eigenvector: D5 D6 D8 D9 D4 1 -0.24181 -0.23779 -0.23536 -0.23134 -0.21641 D2 D3 D7 D1 D14 1 -0.21414 -0.21011 -0.20997 -0.18874 0.18205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.49146242D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48821 -0.45420 -0.01330 0.12360 -0.14431 Iteration 1 RMS(Cart)= 0.00383307 RMS(Int)= 0.00002151 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00001964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93527 -0.00004 -0.00018 0.00004 -0.00015 2.93512 R2 2.90790 0.00004 -0.00046 0.00012 -0.00034 2.90756 R3 2.06904 0.00000 0.00004 0.00000 0.00004 2.06908 R4 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R5 2.90688 0.00003 0.00060 0.00003 0.00062 2.90750 R6 2.06915 -0.00001 -0.00007 0.00000 -0.00007 2.06907 R7 2.06787 0.00000 -0.00002 0.00003 0.00001 2.06788 R8 2.89216 0.00000 0.00008 0.00003 0.00012 2.89228 R9 2.07032 0.00000 -0.00005 0.00002 -0.00003 2.07029 R10 2.07551 0.00000 -0.00007 0.00002 -0.00005 2.07546 R11 2.89243 -0.00001 -0.00015 -0.00005 -0.00019 2.89224 R12 2.87517 0.00002 0.00004 0.00006 0.00010 2.87527 R13 2.07973 0.00000 -0.00002 0.00001 0.00000 2.07972 R14 2.07545 -0.00001 0.00001 0.00000 0.00002 2.07547 R15 2.07029 0.00000 -0.00001 0.00002 0.00001 2.07029 R16 2.06889 0.00000 -0.00003 0.00002 -0.00001 2.06888 R17 2.06889 0.00000 -0.00003 0.00002 -0.00001 2.06888 R18 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A1 1.84125 0.00001 -0.00009 0.00001 -0.00018 1.84107 A2 1.92556 0.00000 -0.00021 0.00006 -0.00013 1.92543 A3 1.95967 -0.00001 0.00039 -0.00013 0.00030 1.95997 A4 1.92348 0.00000 -0.00082 0.00010 -0.00069 1.92279 A5 1.95327 0.00000 0.00060 -0.00007 0.00056 1.95384 A6 1.86173 0.00001 0.00009 0.00003 0.00011 1.86184 A7 1.84081 0.00000 0.00037 -0.00005 0.00023 1.84104 A8 1.92502 0.00000 0.00030 0.00007 0.00039 1.92542 A9 1.96048 0.00000 -0.00038 -0.00009 -0.00044 1.96004 A10 1.92190 0.00000 0.00066 0.00007 0.00075 1.92265 A11 1.95469 0.00000 -0.00079 -0.00001 -0.00077 1.95392 A12 1.86199 0.00000 -0.00012 0.00001 -0.00012 1.86187 A13 1.82163 0.00001 0.00073 0.00006 0.00073 1.82236 A14 1.97351 0.00000 -0.00012 0.00001 -0.00009 1.97342 A15 1.92620 0.00000 -0.00014 -0.00001 -0.00014 1.92606 A16 1.97593 -0.00001 -0.00018 -0.00015 -0.00031 1.97562 A17 1.89382 0.00000 -0.00015 0.00013 -0.00001 1.89381 A18 1.87198 0.00000 -0.00014 -0.00003 -0.00018 1.87180 A19 1.77593 0.00000 0.00006 -0.00001 0.00002 1.77596 A20 2.00054 0.00000 -0.00027 0.00003 -0.00021 2.00033 A21 1.88792 0.00000 0.00023 0.00004 0.00027 1.88819 A22 2.00011 0.00000 0.00017 0.00000 0.00019 2.00029 A23 1.88850 0.00000 -0.00019 -0.00009 -0.00029 1.88821 A24 1.90339 0.00000 0.00001 0.00002 0.00002 1.90341 A25 1.82321 -0.00001 -0.00062 -0.00009 -0.00077 1.82244 A26 1.92588 0.00000 0.00005 0.00014 0.00020 1.92608 A27 1.97346 0.00001 -0.00002 0.00000 0.00001 1.97347 A28 1.89347 0.00000 0.00017 0.00008 0.00028 1.89374 A29 1.97552 0.00000 0.00020 -0.00014 0.00008 1.97560 A30 1.87153 0.00000 0.00022 0.00002 0.00022 1.87175 A31 1.94294 0.00000 -0.00002 0.00000 -0.00001 1.94293 A32 1.94293 0.00000 -0.00001 0.00003 0.00002 1.94295 A33 1.92434 0.00000 0.00002 -0.00005 -0.00003 1.92431 A34 1.88323 0.00000 -0.00001 0.00002 0.00001 1.88324 A35 1.88412 0.00000 -0.00001 0.00000 -0.00001 1.88411 A36 1.88408 0.00000 0.00002 0.00000 0.00002 1.88410 D1 0.00846 0.00000 -0.00770 -0.00034 -0.00804 0.00042 D2 -2.06624 0.00000 -0.00885 -0.00042 -0.00926 -2.07550 D3 2.14231 0.00000 -0.00865 -0.00043 -0.00909 2.13322 D4 2.08557 0.00000 -0.00885 -0.00018 -0.00903 2.07654 D5 0.01087 0.00000 -0.00999 -0.00027 -0.01025 0.00062 D6 -2.06376 0.00000 -0.00979 -0.00027 -0.01008 -2.07384 D7 -2.12347 0.00000 -0.00861 -0.00018 -0.00879 -2.13226 D8 2.08502 0.00000 -0.00976 -0.00027 -0.01001 2.07501 D9 0.01038 0.00000 -0.00956 -0.00027 -0.00984 0.00055 D10 0.43858 0.00000 0.00625 0.00033 0.00657 0.44515 D11 -1.59328 0.00000 0.00636 0.00021 0.00658 -1.58670 D12 2.59397 0.00000 0.00606 0.00009 0.00615 2.60012 D13 -1.63991 0.00000 0.00698 0.00020 0.00718 -1.63273 D14 2.61142 0.00000 0.00709 0.00008 0.00719 2.61860 D15 0.51548 -0.00001 0.00680 -0.00004 0.00676 0.52224 D16 2.57462 -0.00001 0.00702 0.00014 0.00715 2.58177 D17 0.54276 -0.00001 0.00713 0.00002 0.00715 0.54991 D18 -1.55317 -0.00001 0.00683 -0.00010 0.00672 -1.54645 D19 -0.45239 0.00000 0.00633 0.00022 0.00656 -0.44583 D20 -2.60724 0.00001 0.00613 0.00036 0.00650 -2.60074 D21 1.57918 0.00001 0.00649 0.00040 0.00688 1.58606 D22 1.62439 0.00000 0.00724 0.00031 0.00755 1.63193 D23 -0.53046 0.00001 0.00703 0.00045 0.00748 -0.52298 D24 -2.62723 0.00001 0.00739 0.00049 0.00787 -2.61937 D25 -2.58996 0.00001 0.00702 0.00037 0.00740 -2.58256 D26 1.53837 0.00001 0.00682 0.00050 0.00734 1.54571 D27 -0.55840 0.00001 0.00718 0.00054 0.00772 -0.55068 D28 0.72095 0.00000 -0.00250 0.00001 -0.00250 0.71844 D29 2.88980 0.00000 -0.00239 0.00002 -0.00238 2.88742 D30 -1.26585 0.00000 -0.00239 0.00011 -0.00229 -1.26814 D31 2.87423 0.00000 -0.00225 -0.00002 -0.00229 2.87194 D32 -1.24010 0.00000 -0.00215 -0.00001 -0.00217 -1.24227 D33 0.88743 0.00000 -0.00215 0.00007 -0.00208 0.88535 D34 -1.33300 0.00000 -0.00264 -0.00007 -0.00271 -1.33571 D35 0.83585 0.00000 -0.00254 -0.00006 -0.00259 0.83327 D36 2.96339 0.00000 -0.00254 0.00003 -0.00250 2.96089 D37 -0.71564 0.00000 -0.00237 -0.00018 -0.00254 -0.71818 D38 1.33859 0.00000 -0.00256 -0.00003 -0.00258 1.33601 D39 -2.86970 0.00000 -0.00205 -0.00004 -0.00207 -2.87176 D40 -2.88479 0.00000 -0.00218 -0.00021 -0.00239 -2.88718 D41 -0.83056 0.00000 -0.00237 -0.00006 -0.00244 -0.83300 D42 1.24434 0.00000 -0.00186 -0.00007 -0.00192 1.24242 D43 1.27073 0.00000 -0.00216 -0.00017 -0.00233 1.26839 D44 -2.95823 0.00000 -0.00235 -0.00002 -0.00237 -2.96060 D45 -0.88333 0.00000 -0.00184 -0.00003 -0.00186 -0.88519 D46 1.06869 0.00000 -0.00032 -0.00005 -0.00036 1.06833 D47 -3.11250 0.00000 -0.00034 -0.00001 -0.00034 -3.11284 D48 -1.02194 0.00000 -0.00030 -0.00002 -0.00031 -1.02225 D49 3.11326 0.00000 -0.00030 -0.00004 -0.00035 3.11291 D50 -1.06794 0.00000 -0.00033 0.00001 -0.00033 -1.06826 D51 1.02263 0.00000 -0.00029 -0.00001 -0.00030 1.02233 D52 -1.05039 0.00000 -0.00043 -0.00015 -0.00058 -1.05097 D53 1.05160 0.00000 -0.00046 -0.00010 -0.00056 1.05104 D54 -3.14102 0.00000 -0.00042 -0.00011 -0.00053 -3.14156 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013493 0.001800 NO RMS Displacement 0.003833 0.001200 NO Predicted change in Energy=-1.013736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007701 -0.043242 -0.006557 2 6 0 -0.002271 0.027776 1.545006 3 6 0 1.480646 -0.014548 1.952929 4 6 0 2.173815 -0.736661 0.795092 5 6 0 1.472333 -0.123750 -0.419287 6 1 0 1.878147 0.883320 -0.584716 7 1 0 1.630417 -0.693166 -1.341789 8 6 0 3.689704 -0.606321 0.783742 9 1 0 4.132950 -1.035713 1.688039 10 1 0 4.126723 -1.117061 -0.080411 11 1 0 3.979296 0.449204 0.734165 12 1 0 1.905172 -1.802738 0.845116 13 1 0 1.645499 -0.496747 2.922744 14 1 0 1.887021 1.003442 2.022166 15 1 0 -0.534320 -0.831211 1.966773 16 1 0 -0.504661 0.924066 1.921438 17 1 0 -0.542945 -0.936661 -0.344398 18 1 0 -0.512525 0.815375 -0.459714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553196 0.000000 3 C 2.460810 1.538583 0.000000 4 C 2.425382 2.425301 1.530528 0.000000 5 C 1.538612 2.460867 2.374743 1.530508 0.000000 6 H 2.179267 2.967094 2.720996 2.148401 1.098290 7 H 2.211035 3.393967 3.367213 2.205319 1.095552 8 C 3.822621 3.822602 2.568488 1.521525 2.568441 9 H 4.582755 4.272180 2.854410 2.173706 3.514454 10 H 4.272236 4.582710 3.514503 2.173721 2.854346 11 H 4.085010 4.085088 2.818457 2.160960 2.818438 12 H 2.735006 2.734770 2.145949 1.100542 2.145942 13 H 3.394044 2.210980 1.095551 2.205352 3.367237 14 H 2.966687 2.179227 1.098288 2.148468 2.720886 15 H 2.189121 1.094907 2.174217 2.952248 3.196942 16 H 2.213553 1.094272 2.196231 3.346774 3.238119 17 H 1.094908 2.189136 3.197332 2.952833 2.174346 18 H 1.094268 2.213498 3.237647 3.346607 2.196190 6 7 8 9 10 6 H 0.000000 7 H 1.766306 0.000000 8 C 2.715409 2.960758 0.000000 9 H 3.732592 3.944600 1.094805 0.000000 10 H 3.051547 2.828835 1.094807 1.770331 0.000000 11 H 2.518477 3.336439 1.095652 1.771571 1.771568 12 H 3.043035 2.467629 2.149357 2.502367 2.502407 13 H 3.776372 4.269080 2.960762 2.828850 3.944642 14 H 2.609663 3.776309 2.715639 3.051883 3.732777 15 H 3.907648 3.956226 4.392325 4.680056 5.098823 16 H 3.458359 4.221688 4.607508 5.040103 5.442730 17 H 3.038383 2.403660 4.392852 5.099472 4.680603 18 H 2.394902 2.765132 4.607183 5.442409 5.039921 11 12 13 14 15 11 H 0.000000 12 H 3.063583 0.000000 13 H 3.336362 2.467707 0.000000 14 H 2.518678 3.043094 1.766335 0.000000 15 H 4.850929 2.855364 2.403613 3.038406 0.000000 16 H 4.662722 3.794895 2.764870 2.395117 1.756113 17 H 4.851246 2.856276 3.956896 3.907603 2.313592 18 H 4.662176 3.795044 4.221345 3.457300 2.932501 16 17 18 16 H 0.000000 17 H 2.932198 0.000000 18 H 2.383645 1.756090 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521924 0.776607 -0.035424 2 6 0 -1.521911 -0.776589 -0.035684 3 6 0 -0.053581 -1.187354 0.170512 4 6 0 0.752487 -0.000045 -0.361528 5 6 0 -0.053501 1.187389 0.170295 6 1 0 0.163987 1.305002 1.240392 7 1 0 0.199890 2.134487 -0.318615 8 6 0 2.220224 -0.000020 0.039454 9 1 0 2.737727 -0.885214 -0.344241 10 1 0 2.737747 0.885118 -0.344348 11 1 0 2.315233 0.000049 1.130979 12 1 0 0.679985 -0.000150 -1.459679 13 1 0 0.199861 -2.134593 -0.318095 14 1 0 0.163621 -1.304661 1.240699 15 1 0 -1.888955 -1.156620 -0.994682 16 1 0 -2.175341 -1.191985 0.737561 17 1 0 -1.889564 1.156972 -0.994062 18 1 0 -2.174955 1.191660 0.738336 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2819292 2.9413322 2.2214199 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3596229515 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000156 -0.000005 0.000044 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=22452554. 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(RHF) = -234.198836494 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243071056D-01 E2= -0.9462598617D-01 alpha-beta T2 = 0.1990855948D+00 E2= -0.5971021788D+00 beta-beta T2 = 0.3243071056D-01 E2= -0.9462598617D-01 ANorm= 0.1124253982D+01 E2 = -0.7863541511D+00 EUMP2 = -0.23498519064517D+03 IDoAtm=111111111111111111 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=22427222. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.39D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=7.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.66D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.45D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=4.77D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=7.21D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.36D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-10 Max=5.68D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.70D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.02D-11 Max=1.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003825 0.000006132 -0.000003210 2 6 0.000003093 -0.000000195 0.000002032 3 6 -0.000005085 -0.000012746 0.000005778 4 6 0.000016130 0.000015557 0.000006372 5 6 -0.000005042 -0.000007220 -0.000011258 6 1 -0.000006365 -0.000001049 -0.000002409 7 1 -0.000001164 -0.000005998 0.000000598 8 6 -0.000001712 0.000001381 0.000002142 9 1 0.000000180 0.000000287 0.000000531 10 1 -0.000002146 -0.000000225 -0.000000158 11 1 -0.000000879 -0.000000363 0.000000204 12 1 -0.000001445 0.000002630 0.000001864 13 1 0.000003558 -0.000004563 0.000001170 14 1 0.000001030 -0.000001903 0.000001058 15 1 -0.000001671 -0.000001782 -0.000001126 16 1 0.000001142 0.000004430 -0.000010468 17 1 0.000004916 -0.000002024 -0.000000387 18 1 -0.000000715 0.000007652 0.000007269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016130 RMS 0.000005230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011702 RMS 0.000002938 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.12D-07 DEPred=-1.01D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.24D-02 DXMaxT set to 6.77D-01 ITU= 0 0 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00008 0.00352 0.00395 0.01880 0.01951 Eigenvalues --- 0.03880 0.03973 0.04051 0.04301 0.04886 Eigenvalues --- 0.05149 0.05496 0.05529 0.05577 0.05582 Eigenvalues --- 0.05640 0.06644 0.07061 0.07156 0.07230 Eigenvalues --- 0.07506 0.08855 0.09410 0.11406 0.13316 Eigenvalues --- 0.16003 0.16127 0.16276 0.19656 0.20509 Eigenvalues --- 0.25218 0.26539 0.27858 0.28361 0.29964 Eigenvalues --- 0.30650 0.31792 0.31916 0.31928 0.31958 Eigenvalues --- 0.31963 0.31989 0.32003 0.32123 0.32159 Eigenvalues --- 0.32533 0.34010 0.35065 Eigenvalue 1 is 7.60D-05 Eigenvector: D5 D6 D8 D9 D4 1 0.24304 0.23784 0.23676 0.23155 0.21695 D2 D7 D3 D1 D14 1 0.21433 0.21067 0.20912 0.18824 -0.18045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.53317556D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94690 0.34968 -0.41475 0.24334 -0.12517 Iteration 1 RMS(Cart)= 0.00027703 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93512 0.00000 -0.00007 0.00008 0.00000 2.93512 R2 2.90756 0.00000 0.00000 -0.00002 -0.00003 2.90753 R3 2.06908 0.00000 0.00001 -0.00001 0.00000 2.06907 R4 2.06787 0.00000 0.00001 0.00000 0.00000 2.06787 R5 2.90750 0.00000 0.00006 -0.00004 0.00002 2.90752 R6 2.06907 0.00000 0.00001 -0.00001 0.00000 2.06907 R7 2.06788 0.00000 0.00000 0.00000 0.00000 2.06787 R8 2.89228 0.00000 -0.00002 0.00002 0.00000 2.89228 R9 2.07029 0.00000 0.00000 0.00001 0.00001 2.07030 R10 2.07546 0.00000 0.00000 -0.00001 0.00000 2.07546 R11 2.89224 0.00001 0.00003 0.00000 0.00003 2.89227 R12 2.87527 0.00000 0.00000 -0.00001 -0.00001 2.87525 R13 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R14 2.07547 0.00000 0.00000 -0.00001 -0.00001 2.07546 R15 2.07029 0.00000 0.00000 0.00001 0.00001 2.07030 R16 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R17 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R18 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A1 1.84107 0.00000 0.00004 0.00002 0.00003 1.84110 A2 1.92543 0.00000 -0.00002 0.00002 0.00001 1.92544 A3 1.95997 0.00000 -0.00005 0.00000 -0.00004 1.95992 A4 1.92279 0.00000 -0.00004 -0.00003 -0.00006 1.92273 A5 1.95384 0.00000 0.00002 -0.00001 0.00002 1.95385 A6 1.86184 0.00000 0.00004 0.00001 0.00004 1.86188 A7 1.84104 0.00000 0.00008 0.00001 0.00006 1.84110 A8 1.92542 0.00000 -0.00001 0.00003 0.00003 1.92544 A9 1.96004 -0.00001 -0.00010 -0.00002 -0.00011 1.95993 A10 1.92265 0.00000 0.00006 -0.00001 0.00006 1.92271 A11 1.95392 0.00000 -0.00006 -0.00001 -0.00006 1.95387 A12 1.86187 0.00000 0.00002 0.00000 0.00002 1.86189 A13 1.82236 0.00000 0.00009 0.00001 0.00008 1.82244 A14 1.97342 0.00001 0.00000 0.00001 0.00002 1.97344 A15 1.92606 0.00000 0.00000 -0.00002 -0.00002 1.92604 A16 1.97562 0.00000 -0.00006 -0.00001 -0.00006 1.97556 A17 1.89381 0.00000 -0.00003 0.00002 0.00000 1.89381 A18 1.87180 0.00000 0.00000 -0.00002 -0.00002 1.87178 A19 1.77596 0.00000 0.00007 0.00007 0.00013 1.77609 A20 2.00033 0.00000 -0.00003 0.00000 -0.00003 2.00030 A21 1.88819 0.00000 -0.00003 -0.00001 -0.00004 1.88815 A22 2.00029 0.00000 0.00001 -0.00001 0.00000 2.00029 A23 1.88821 0.00000 0.00000 -0.00005 -0.00006 1.88815 A24 1.90341 0.00000 -0.00001 0.00001 -0.00001 1.90340 A25 1.82244 0.00000 0.00006 -0.00003 0.00001 1.82245 A26 1.92608 0.00000 -0.00003 -0.00001 -0.00003 1.92605 A27 1.97347 0.00000 -0.00004 0.00002 -0.00001 1.97345 A28 1.89374 0.00000 0.00004 0.00001 0.00005 1.89379 A29 1.97560 0.00000 -0.00005 0.00001 -0.00004 1.97556 A30 1.87175 0.00000 0.00002 0.00000 0.00002 1.87177 A31 1.94293 0.00000 0.00001 -0.00001 0.00000 1.94293 A32 1.94295 0.00000 -0.00001 0.00000 -0.00001 1.94294 A33 1.92431 0.00000 -0.00001 0.00000 -0.00001 1.92430 A34 1.88324 0.00000 0.00001 0.00000 0.00001 1.88325 A35 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 A36 1.88410 0.00000 0.00000 0.00001 0.00001 1.88411 D1 0.00042 0.00000 -0.00025 -0.00012 -0.00037 0.00005 D2 -2.07550 0.00000 -0.00037 -0.00013 -0.00049 -2.07599 D3 2.13322 0.00000 -0.00033 -0.00014 -0.00046 2.13276 D4 2.07654 0.00000 -0.00028 -0.00014 -0.00042 2.07612 D5 0.00062 0.00000 -0.00040 -0.00014 -0.00054 0.00008 D6 -2.07384 0.00000 -0.00036 -0.00015 -0.00051 -2.07435 D7 -2.13226 0.00000 -0.00027 -0.00012 -0.00039 -2.13265 D8 2.07501 0.00000 -0.00039 -0.00013 -0.00051 2.07450 D9 0.00055 0.00000 -0.00035 -0.00014 -0.00048 0.00006 D10 0.44515 -0.00001 0.00005 0.00004 0.00009 0.44524 D11 -1.58670 0.00000 -0.00002 0.00005 0.00003 -1.58667 D12 2.60012 0.00000 0.00000 0.00004 0.00004 2.60016 D13 -1.63273 0.00000 0.00006 0.00003 0.00009 -1.63264 D14 2.61860 0.00000 -0.00001 0.00004 0.00004 2.61864 D15 0.52224 0.00000 0.00002 0.00003 0.00004 0.52228 D16 2.58177 -0.00001 0.00002 0.00004 0.00006 2.58183 D17 0.54991 0.00000 -0.00004 0.00006 0.00001 0.54993 D18 -1.54645 0.00000 -0.00002 0.00004 0.00002 -1.54643 D19 -0.44583 0.00000 0.00035 0.00016 0.00052 -0.44531 D20 -2.60074 0.00000 0.00037 0.00015 0.00052 -2.60022 D21 1.58606 0.00000 0.00037 0.00019 0.00055 1.58661 D22 1.63193 0.00000 0.00042 0.00020 0.00062 1.63255 D23 -0.52298 0.00000 0.00044 0.00019 0.00062 -0.52236 D24 -2.61937 0.00000 0.00044 0.00022 0.00065 -2.61872 D25 -2.58256 0.00001 0.00046 0.00018 0.00064 -2.58192 D26 1.54571 0.00001 0.00047 0.00017 0.00065 1.54636 D27 -0.55068 0.00000 0.00047 0.00020 0.00068 -0.55000 D28 0.71844 -0.00001 -0.00033 -0.00011 -0.00045 0.71799 D29 2.88742 0.00000 -0.00030 -0.00007 -0.00037 2.88705 D30 -1.26814 0.00000 -0.00035 -0.00008 -0.00043 -1.26857 D31 2.87194 0.00000 -0.00031 -0.00009 -0.00041 2.87153 D32 -1.24227 0.00000 -0.00027 -0.00006 -0.00033 -1.24260 D33 0.88535 0.00000 -0.00033 -0.00006 -0.00039 0.88496 D34 -1.33571 0.00000 -0.00037 -0.00010 -0.00047 -1.33619 D35 0.83327 0.00000 -0.00033 -0.00007 -0.00039 0.83287 D36 2.96089 0.00000 -0.00039 -0.00007 -0.00045 2.96043 D37 -0.71818 0.00001 0.00017 0.00004 0.00022 -0.71796 D38 1.33601 0.00000 0.00019 0.00002 0.00021 1.33622 D39 -2.87176 0.00000 0.00021 0.00003 0.00024 -2.87152 D40 -2.88718 0.00000 0.00015 0.00000 0.00016 -2.88703 D41 -0.83300 0.00000 0.00017 -0.00002 0.00015 -0.83285 D42 1.24242 0.00000 0.00019 -0.00001 0.00019 1.24260 D43 1.26839 0.00000 0.00017 0.00004 0.00021 1.26860 D44 -2.96060 0.00000 0.00019 0.00002 0.00020 -2.96040 D45 -0.88519 0.00000 0.00021 0.00003 0.00024 -0.88495 D46 1.06833 0.00000 -0.00007 -0.00004 -0.00011 1.06823 D47 -3.11284 0.00000 -0.00006 -0.00004 -0.00010 -3.11295 D48 -1.02225 0.00000 -0.00007 -0.00004 -0.00011 -1.02236 D49 3.11291 0.00000 0.00001 0.00004 0.00005 3.11296 D50 -1.06826 0.00000 0.00001 0.00004 0.00005 -1.06821 D51 1.02233 0.00000 0.00001 0.00005 0.00005 1.02238 D52 -1.05097 0.00000 0.00000 -0.00003 -0.00003 -1.05100 D53 1.05104 0.00000 0.00000 -0.00003 -0.00003 1.05101 D54 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.820639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5386 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5305 -DE/DX = 0.0 ! ! R12 R(4,8) 1.5215 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1005 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0948 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0948 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4856 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.3192 -DE/DX = 0.0 ! ! A3 A(2,1,18) 112.2978 -DE/DX = 0.0 ! ! A4 A(5,1,17) 110.1678 -DE/DX = 0.0 ! ! A5 A(5,1,18) 111.9466 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.4836 -DE/DX = 0.0 ! ! A8 A(1,2,15) 110.3182 -DE/DX = 0.0 ! ! A9 A(1,2,16) 112.3019 -DE/DX = 0.0 ! ! A10 A(3,2,15) 110.1597 -DE/DX = 0.0 ! ! A11 A(3,2,16) 111.9516 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6773 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.4135 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0689 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.3551 -DE/DX = 0.0 ! ! A16 A(4,3,13) 113.195 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.5074 -DE/DX = 0.0 ! ! A18 A(13,3,14) 107.2464 -DE/DX = 0.0 ! ! A19 A(3,4,5) 101.7547 -DE/DX = 0.0 ! ! A20 A(3,4,8) 114.6103 -DE/DX = 0.0 ! ! A21 A(3,4,12) 108.1855 -DE/DX = 0.0 ! ! A22 A(5,4,8) 114.6082 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.1863 -DE/DX = 0.0 ! ! A24 A(8,4,12) 109.0575 -DE/DX = 0.0 ! ! A25 A(1,5,4) 104.4181 -DE/DX = 0.0 ! ! A26 A(1,5,6) 110.3561 -DE/DX = 0.0 ! ! A27 A(1,5,7) 113.0713 -DE/DX = 0.0 ! ! A28 A(4,5,6) 108.5034 -DE/DX = 0.0 ! ! A29 A(4,5,7) 113.1937 -DE/DX = 0.0 ! ! A30 A(6,5,7) 107.2436 -DE/DX = 0.0 ! ! A31 A(4,8,9) 111.3216 -DE/DX = 0.0 ! ! A32 A(4,8,10) 111.3228 -DE/DX = 0.0 ! ! A33 A(4,8,11) 110.2548 -DE/DX = 0.0 ! ! A34 A(9,8,10) 107.902 -DE/DX = 0.0 ! ! A35 A(9,8,11) 107.9514 -DE/DX = 0.0 ! ! A36 A(10,8,11) 107.951 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.024 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -118.9175 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) 122.2247 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 118.9769 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) 0.0354 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -118.8224 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -122.1694 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) 118.8891 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 0.0313 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 25.5053 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -90.9115 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 148.9758 -DE/DX = 0.0 ! ! D13 D(17,1,5,4) -93.5483 -DE/DX = 0.0 ! ! D14 D(17,1,5,6) 150.0349 -DE/DX = 0.0 ! ! D15 D(17,1,5,7) 29.9222 -DE/DX = 0.0 ! ! D16 D(18,1,5,4) 147.9245 -DE/DX = 0.0 ! ! D17 D(18,1,5,6) 31.5077 -DE/DX = 0.0 ! ! D18 D(18,1,5,7) -88.605 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -25.544 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -149.0116 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 90.8744 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 93.5029 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) -29.9647 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -150.0787 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -147.9699 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 88.5625 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -31.5515 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 41.1639 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 165.4372 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -72.6591 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 164.5499 -DE/DX = 0.0 ! ! D32 D(13,3,4,8) -71.1768 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) 50.7269 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -76.5307 -DE/DX = 0.0 ! ! D35 D(14,3,4,8) 47.7426 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 169.6463 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) -41.1487 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 76.5476 -DE/DX = 0.0 ! ! D39 D(3,4,5,7) -164.5399 -DE/DX = 0.0 ! ! D40 D(8,4,5,1) -165.4234 -DE/DX = 0.0 ! ! D41 D(8,4,5,6) -47.7271 -DE/DX = 0.0 ! ! D42 D(8,4,5,7) 71.1853 -DE/DX = 0.0 ! ! D43 D(12,4,5,1) 72.6736 -DE/DX = 0.0 ! ! D44 D(12,4,5,6) -169.6301 -DE/DX = 0.0 ! ! D45 D(12,4,5,7) -50.7176 -DE/DX = 0.0 ! ! D46 D(3,4,8,9) 61.211 -DE/DX = 0.0 ! ! D47 D(3,4,8,10) -178.3527 -DE/DX = 0.0 ! ! D48 D(3,4,8,11) -58.5707 -DE/DX = 0.0 ! ! D49 D(5,4,8,9) 178.3567 -DE/DX = 0.0 ! ! D50 D(5,4,8,10) -61.207 -DE/DX = 0.0 ! ! D51 D(5,4,8,11) 58.575 -DE/DX = 0.0 ! ! D52 D(12,4,8,9) -60.2163 -DE/DX = 0.0 ! ! D53 D(12,4,8,10) 60.22 -DE/DX = 0.0 ! ! D54 D(12,4,8,11) -179.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007701 -0.043242 -0.006557 2 6 0 -0.002271 0.027776 1.545006 3 6 0 1.480646 -0.014548 1.952929 4 6 0 2.173815 -0.736661 0.795092 5 6 0 1.472333 -0.123750 -0.419287 6 1 0 1.878147 0.883320 -0.584716 7 1 0 1.630417 -0.693166 -1.341789 8 6 0 3.689704 -0.606321 0.783742 9 1 0 4.132950 -1.035713 1.688039 10 1 0 4.126723 -1.117061 -0.080411 11 1 0 3.979296 0.449204 0.734165 12 1 0 1.905172 -1.802738 0.845116 13 1 0 1.645499 -0.496747 2.922744 14 1 0 1.887021 1.003442 2.022166 15 1 0 -0.534320 -0.831211 1.966773 16 1 0 -0.504661 0.924066 1.921438 17 1 0 -0.542945 -0.936661 -0.344398 18 1 0 -0.512525 0.815375 -0.459714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553196 0.000000 3 C 2.460810 1.538583 0.000000 4 C 2.425382 2.425301 1.530528 0.000000 5 C 1.538612 2.460867 2.374743 1.530508 0.000000 6 H 2.179267 2.967094 2.720996 2.148401 1.098290 7 H 2.211035 3.393967 3.367213 2.205319 1.095552 8 C 3.822621 3.822602 2.568488 1.521525 2.568441 9 H 4.582755 4.272180 2.854410 2.173706 3.514454 10 H 4.272236 4.582710 3.514503 2.173721 2.854346 11 H 4.085010 4.085088 2.818457 2.160960 2.818438 12 H 2.735006 2.734770 2.145949 1.100542 2.145942 13 H 3.394044 2.210980 1.095551 2.205352 3.367237 14 H 2.966687 2.179227 1.098288 2.148468 2.720886 15 H 2.189121 1.094907 2.174217 2.952248 3.196942 16 H 2.213553 1.094272 2.196231 3.346774 3.238119 17 H 1.094908 2.189136 3.197332 2.952833 2.174346 18 H 1.094268 2.213498 3.237647 3.346607 2.196190 6 7 8 9 10 6 H 0.000000 7 H 1.766306 0.000000 8 C 2.715409 2.960758 0.000000 9 H 3.732592 3.944600 1.094805 0.000000 10 H 3.051547 2.828835 1.094807 1.770331 0.000000 11 H 2.518477 3.336439 1.095652 1.771571 1.771568 12 H 3.043035 2.467629 2.149357 2.502367 2.502407 13 H 3.776372 4.269080 2.960762 2.828850 3.944642 14 H 2.609663 3.776309 2.715639 3.051883 3.732777 15 H 3.907648 3.956226 4.392325 4.680056 5.098823 16 H 3.458359 4.221688 4.607508 5.040103 5.442730 17 H 3.038383 2.403660 4.392852 5.099472 4.680603 18 H 2.394902 2.765132 4.607183 5.442409 5.039921 11 12 13 14 15 11 H 0.000000 12 H 3.063583 0.000000 13 H 3.336362 2.467707 0.000000 14 H 2.518678 3.043094 1.766335 0.000000 15 H 4.850929 2.855364 2.403613 3.038406 0.000000 16 H 4.662722 3.794895 2.764870 2.395117 1.756113 17 H 4.851246 2.856276 3.956896 3.907603 2.313592 18 H 4.662176 3.795044 4.221345 3.457300 2.932501 16 17 18 16 H 0.000000 17 H 2.932198 0.000000 18 H 2.383645 1.756090 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521924 0.776607 -0.035424 2 6 0 -1.521911 -0.776589 -0.035684 3 6 0 -0.053581 -1.187354 0.170512 4 6 0 0.752487 -0.000045 -0.361528 5 6 0 -0.053501 1.187389 0.170295 6 1 0 0.163987 1.305002 1.240392 7 1 0 0.199890 2.134487 -0.318615 8 6 0 2.220224 -0.000020 0.039454 9 1 0 2.737727 -0.885214 -0.344241 10 1 0 2.737747 0.885118 -0.344348 11 1 0 2.315233 0.000049 1.130979 12 1 0 0.679985 -0.000150 -1.459679 13 1 0 0.199861 -2.134593 -0.318095 14 1 0 0.163621 -1.304661 1.240699 15 1 0 -1.888955 -1.156620 -0.994682 16 1 0 -2.175341 -1.191985 0.737561 17 1 0 -1.889564 1.156972 -0.994062 18 1 0 -2.174955 1.191660 0.738336 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2819292 2.9413322 2.2214199 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21731 -11.21302 -11.21250 -11.21073 -11.21070 Alpha occ. eigenvalues -- -11.20931 -1.12316 -1.00134 -0.95574 -0.88660 Alpha occ. eigenvalues -- -0.76861 -0.75753 -0.65118 -0.62139 -0.58693 Alpha occ. eigenvalues -- -0.57369 -0.54973 -0.51801 -0.47421 -0.46647 Alpha occ. eigenvalues -- -0.45980 -0.44816 -0.44795 -0.43823 Alpha virt. eigenvalues -- 0.22164 0.24707 0.25784 0.29214 0.30201 Alpha virt. eigenvalues -- 0.31508 0.32813 0.33532 0.34037 0.34508 Alpha virt. eigenvalues -- 0.35284 0.38539 0.38548 0.41325 0.42481 Alpha virt. eigenvalues -- 0.44966 0.48515 0.49870 0.71165 0.72969 Alpha virt. eigenvalues -- 0.74874 0.76180 0.76325 0.79303 0.87526 Alpha virt. eigenvalues -- 0.90589 0.92305 0.94564 0.94655 0.97777 Alpha virt. eigenvalues -- 0.99672 1.01489 1.03231 1.09732 1.11390 Alpha virt. eigenvalues -- 1.14446 1.14969 1.15400 1.15833 1.17499 Alpha virt. eigenvalues -- 1.18760 1.20134 1.21000 1.21800 1.22253 Alpha virt. eigenvalues -- 1.25018 1.25160 1.27163 1.47228 1.55107 Alpha virt. eigenvalues -- 1.58632 1.62928 1.68508 1.88460 1.91457 Alpha virt. eigenvalues -- 1.99080 2.02747 2.08918 2.11999 2.13419 Alpha virt. eigenvalues -- 2.18556 2.21301 2.22979 2.29268 2.32203 Alpha virt. eigenvalues -- 2.33188 2.36905 2.41888 2.46305 2.48694 Alpha virt. eigenvalues -- 2.53057 2.56007 2.56312 2.64296 2.70457 Alpha virt. eigenvalues -- 2.73858 2.82016 2.85398 2.91474 2.98361 Alpha virt. eigenvalues -- 2.99729 3.03702 3.11330 3.22571 4.58416 Alpha virt. eigenvalues -- 4.67103 4.71619 4.78673 5.05931 5.06058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131950 0.325144 -0.063292 -0.072549 0.340281 -0.041291 2 C 0.325144 5.131941 0.340309 -0.072573 -0.063275 0.001871 3 C -0.063292 0.340309 5.144993 0.359832 -0.094400 -0.002710 4 C -0.072549 -0.072573 0.359832 5.089879 0.359833 -0.046844 5 C 0.340281 -0.063275 -0.094400 0.359833 5.145003 0.397506 6 H -0.041291 0.001871 -0.002710 -0.046844 0.397506 0.562112 7 H -0.031788 0.003866 0.005522 -0.033997 0.396557 -0.027279 8 C 0.004637 0.004637 -0.054060 0.353682 -0.054065 -0.003995 9 H -0.000144 -0.000025 -0.003568 -0.037055 0.004555 -0.000027 10 H -0.000025 -0.000144 0.004554 -0.037054 -0.003568 0.000068 11 H -0.000014 -0.000014 -0.004379 -0.040032 -0.004380 0.003385 12 H -0.000737 -0.000741 -0.047062 0.403699 -0.047062 0.004988 13 H 0.003868 -0.031792 0.396557 -0.033995 0.005521 -0.000137 14 H 0.001867 -0.041296 0.397497 -0.046836 -0.002711 0.002515 15 H -0.038509 0.400352 -0.039035 0.000001 0.003326 -0.000047 16 H -0.034788 0.400732 -0.035651 0.004722 0.002779 -0.000058 17 H 0.400349 -0.038502 0.003330 0.000007 -0.039017 0.003809 18 H 0.400734 -0.034796 0.002776 0.004721 -0.035659 -0.005312 7 8 9 10 11 12 1 C -0.031788 0.004637 -0.000144 -0.000025 -0.000014 -0.000737 2 C 0.003866 0.004637 -0.000025 -0.000144 -0.000014 -0.000741 3 C 0.005522 -0.054060 -0.003568 0.004554 -0.004379 -0.047062 4 C -0.033997 0.353682 -0.037055 -0.037054 -0.040032 0.403699 5 C 0.396557 -0.054065 0.004555 -0.003568 -0.004380 -0.047062 6 H -0.027279 -0.003995 -0.000027 0.000068 0.003385 0.004988 7 H 0.531639 -0.000135 -0.000104 0.001268 0.000024 -0.003841 8 C -0.000135 5.086338 0.392749 0.392750 0.389965 -0.039434 9 H -0.000104 0.392749 0.542492 -0.027908 -0.027771 -0.002514 10 H 0.001268 0.392750 -0.027908 0.542494 -0.027773 -0.002514 11 H 0.000024 0.389965 -0.027771 -0.027773 0.551225 0.004441 12 H -0.003841 -0.039434 -0.002514 -0.002514 0.004441 0.575416 13 H -0.000091 -0.000135 0.001268 -0.000104 0.000024 -0.003840 14 H -0.000137 -0.003993 0.000068 -0.000027 0.003383 0.004987 15 H -0.000159 -0.000100 0.000000 0.000003 -0.000001 0.001022 16 H -0.000055 -0.000097 -0.000001 0.000002 0.000000 -0.000063 17 H -0.004394 -0.000100 0.000003 0.000000 -0.000001 0.001019 18 H 0.000966 -0.000097 0.000002 -0.000001 0.000000 -0.000063 13 14 15 16 17 18 1 C 0.003868 0.001867 -0.038509 -0.034788 0.400349 0.400734 2 C -0.031792 -0.041296 0.400352 0.400732 -0.038502 -0.034796 3 C 0.396557 0.397497 -0.039035 -0.035651 0.003330 0.002776 4 C -0.033995 -0.046836 0.000001 0.004722 0.000007 0.004721 5 C 0.005521 -0.002711 0.003326 0.002779 -0.039017 -0.035659 6 H -0.000137 0.002515 -0.000047 -0.000058 0.003809 -0.005312 7 H -0.000091 -0.000137 -0.000159 -0.000055 -0.004394 0.000966 8 C -0.000135 -0.003993 -0.000100 -0.000097 -0.000100 -0.000097 9 H 0.001268 0.000068 0.000000 -0.000001 0.000003 0.000002 10 H -0.000104 -0.000027 0.000003 0.000002 0.000000 -0.000001 11 H 0.000024 0.003383 -0.000001 0.000000 -0.000001 0.000000 12 H -0.003840 0.004987 0.001022 -0.000063 0.001019 -0.000063 13 H 0.531646 -0.027277 -0.004395 0.000964 -0.000158 -0.000056 14 H -0.027277 0.562118 0.003811 -0.005308 -0.000047 -0.000058 15 H -0.004395 0.003811 0.544482 -0.027904 -0.006581 0.002600 16 H 0.000964 -0.005308 -0.027904 0.532965 0.002598 -0.004942 17 H -0.000158 -0.000047 -0.006581 0.002598 0.544453 -0.027906 18 H -0.000056 -0.000058 0.002600 -0.004942 -0.027906 0.532987 Mulliken charges: 1 1 C -0.325694 2 C -0.325695 3 C -0.311214 4 C -0.155440 5 C -0.311224 6 H 0.151446 7 H 0.162138 8 C -0.468549 9 H 0.157981 10 H 0.157981 11 H 0.151917 12 H 0.152301 13 H 0.162132 14 H 0.151441 15 H 0.161132 16 H 0.164106 17 H 0.161141 18 H 0.164102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000451 2 C -0.000457 3 C 0.002359 4 C -0.003139 5 C 0.002360 8 C -0.000671 Electronic spatial extent (au): = 637.7248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0262 Y= 0.0000 Z= -0.0722 Tot= 0.0768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3015 YY= -40.6804 ZZ= -39.6429 XY= 0.0002 XZ= -0.2337 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7599 YY= -0.1388 ZZ= 0.8986 XY= 0.0002 XZ= -0.2337 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4436 YYY= -0.0008 ZZZ= 0.3868 XYY= 1.0134 XXY= -0.0001 XXZ= -0.0480 XZZ= -0.9449 YZZ= 0.0006 YYZ= -1.5379 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8814 YYYY= -258.6251 ZZZZ= -90.4920 XXXY= 0.0016 XXXZ= -4.5381 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= 1.6265 ZZZY= 0.0010 XXYY= -131.4911 XXZZ= -102.4159 YYZZ= -57.8412 XXYZ= -0.0023 YYXZ= -1.9564 ZZXY= -0.0002 N-N= 2.533596229515D+02 E-N=-1.051100036777D+03 KE= 2.339876960591D+02 B after Tr= 0.000391 -0.002691 -0.000009 Rot= 1.000000 0.000562 0.000245 -0.000154 Ang= 0.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 C,4,B7,3,A6,2,D5,0 H,8,B8,4,A7,3,D6,0 H,8,B9,4,A8,3,D7,0 H,8,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,5,D12,0 H,2,B15,1,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.55319619 B2=1.53858308 B3=1.53052781 B4=1.53050775 B5=1.09829024 B6=1.09555237 B7=1.52152509 B8=1.09480497 B9=1.09480652 B10=1.0956525 B11=1.10054166 B12=1.09555106 B13=1.09828841 B14=1.09490723 B15=1.09427243 B16=1.0949078 B17=1.09426785 A1=105.48355053 A2=104.41354276 A3=101.75474708 A4=108.50344833 A5=113.19366985 A6=114.61027742 A7=111.32164506 A8=111.32276316 A9=110.25475352 A10=108.18548019 A11=113.06892141 A12=110.35508136 A13=110.31816289 A14=112.30190088 A15=110.31924926 A16=112.29775611 D1=-25.54400048 D2=41.16386562 D3=76.54763886 D4=-164.53991393 D5=165.43723992 D6=61.21100183 D7=-178.35269369 D8=-58.57073012 D9=-72.65905828 D10=-149.01156349 D11=90.87440907 D12=-118.91748868 D13=122.22472588 D14=118.97686575 D15=-122.16941502 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C6H12\ZDANOVSKAIA\06-Apr-20 19\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Methylcyclopentane ( C6H12)\\0,1\C,-0.008004802,-0.0419090264,-0.0055466411\C,-0.0025756319 ,0.0291082188,1.5460156266\C,1.4803420805,-0.0132156534,1.9539391934\C ,2.1735102886,-0.7353283647,0.7961022299\C,1.4720286901,-0.1224171753, -0.4182772022\H,1.8778429771,0.8846525735,-0.5837061489\H,1.630113178, -0.6918332773,-1.3407790183\C,3.6893998872,-0.6049884339,0.7847520224\ H,4.1326454619,-1.0343806646,1.6890493215\H,4.1264191967,-1.1157280346 ,-0.0794010319\H,3.9789914487,0.450536665,0.7351749564\H,1.9048682042, -1.8014057467,0.8461260785\H,1.6451942609,-0.4954146508,2.9237536197\H ,1.8867166549,1.004774251,2.0231756275\H,-0.5346243487,-0.8298787319,1 .9677826582\H,-0.5049648475,0.9253981276,1.9224483923\H,-0.5432496241, -0.9353288186,-0.3433885379\H,-0.5128297079,0.8167072291,-0.4587045343 \\Version=EM64L-G09RevD.01\State=1-A\HF=-234.1988365\MP2=-234.9851906\ RMSD=8.107e-09\RMSF=5.230e-06\Dipole=-0.0089058,-0.0251333,0.0011907\P G=C01 [X(C6H12)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 4 minutes 1.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:11:06 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" -------------------------- Methylcyclopentane (C6H12) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0077005405,-0.0432415281,-0.0065565675 C,0,-0.0022713705,0.0277757171,1.5450057002 C,0,1.480646342,-0.0145481551,1.952929267 C,0,2.17381455,-0.7366608663,0.7950923035 C,0,1.4723329515,-0.123749677,-0.4192871286 H,0,1.8781472385,0.8833200719,-0.5847160753 H,0,1.6304174394,-0.693165779,-1.3417889447 C,0,3.6897041486,-0.6063209356,0.783742096 H,0,4.1329497233,-1.0357131663,1.688039395 H,0,4.1267234581,-1.1170605363,-0.0804109583 H,0,3.9792957101,0.4492041633,0.73416503 H,0,1.9051724656,-1.8027382484,0.8451161521 H,0,1.6454985224,-0.4967471524,2.9227436933 H,0,1.8870209164,1.0034417493,2.0221657011 H,0,-0.5343200873,-0.8312112336,1.9667727318 H,0,-0.5046605861,0.9240656259,1.9214384659 H,0,-0.5429453627,-0.9366613203,-0.3443984643 H,0,-0.5125254465,0.8153747274,-0.4597144607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5386 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5386 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0943 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5305 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5305 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.5215 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.1005 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.4856 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.3192 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 112.2978 calculate D2E/DX2 analytically ! ! A4 A(5,1,17) 110.1678 calculate D2E/DX2 analytically ! ! A5 A(5,1,18) 111.9466 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 106.6756 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.4836 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 110.3182 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 112.3019 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 110.1597 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 111.9516 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 106.6773 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 104.4135 calculate D2E/DX2 analytically ! ! A14 A(2,3,13) 113.0689 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.3551 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 113.195 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 108.5074 calculate D2E/DX2 analytically ! ! A18 A(13,3,14) 107.2464 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 101.7547 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 114.6103 calculate D2E/DX2 analytically ! ! A21 A(3,4,12) 108.1855 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 114.6082 calculate D2E/DX2 analytically ! ! A23 A(5,4,12) 108.1863 calculate D2E/DX2 analytically ! ! A24 A(8,4,12) 109.0575 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 104.4181 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 110.3561 calculate D2E/DX2 analytically ! ! A27 A(1,5,7) 113.0713 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 108.5034 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 113.1937 calculate D2E/DX2 analytically ! ! A30 A(6,5,7) 107.2436 calculate D2E/DX2 analytically ! ! A31 A(4,8,9) 111.3216 calculate D2E/DX2 analytically ! ! A32 A(4,8,10) 111.3228 calculate D2E/DX2 analytically ! ! A33 A(4,8,11) 110.2548 calculate D2E/DX2 analytically ! ! A34 A(9,8,10) 107.902 calculate D2E/DX2 analytically ! ! A35 A(9,8,11) 107.9514 calculate D2E/DX2 analytically ! ! A36 A(10,8,11) 107.951 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.024 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,15) -118.9175 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,16) 122.2247 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) 118.9769 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,15) 0.0354 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,16) -118.8224 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) -122.1694 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,15) 118.8891 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 0.0313 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 25.5053 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -90.9115 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,7) 148.9758 calculate D2E/DX2 analytically ! ! D13 D(17,1,5,4) -93.5483 calculate D2E/DX2 analytically ! ! D14 D(17,1,5,6) 150.0349 calculate D2E/DX2 analytically ! ! D15 D(17,1,5,7) 29.9222 calculate D2E/DX2 analytically ! ! D16 D(18,1,5,4) 147.9245 calculate D2E/DX2 analytically ! ! D17 D(18,1,5,6) 31.5077 calculate D2E/DX2 analytically ! ! D18 D(18,1,5,7) -88.605 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -25.544 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -149.0116 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 90.8744 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 93.5029 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,13) -29.9647 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -150.0787 calculate D2E/DX2 analytically ! ! D25 D(16,2,3,4) -147.9699 calculate D2E/DX2 analytically ! ! D26 D(16,2,3,13) 88.5625 calculate D2E/DX2 analytically ! ! D27 D(16,2,3,14) -31.5515 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 41.1639 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 165.4372 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,12) -72.6591 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,5) 164.5499 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,8) -71.1768 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,12) 50.7269 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,5) -76.5307 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,8) 47.7426 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,12) 169.6463 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) -41.1487 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 76.5476 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,7) -164.5399 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,1) -165.4234 calculate D2E/DX2 analytically ! ! D41 D(8,4,5,6) -47.7271 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,7) 71.1853 calculate D2E/DX2 analytically ! ! D43 D(12,4,5,1) 72.6736 calculate D2E/DX2 analytically ! ! D44 D(12,4,5,6) -169.6301 calculate D2E/DX2 analytically ! ! D45 D(12,4,5,7) -50.7176 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,9) 61.211 calculate D2E/DX2 analytically ! ! D47 D(3,4,8,10) -178.3527 calculate D2E/DX2 analytically ! ! D48 D(3,4,8,11) -58.5707 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,9) 178.3567 calculate D2E/DX2 analytically ! ! D50 D(5,4,8,10) -61.207 calculate D2E/DX2 analytically ! ! D51 D(5,4,8,11) 58.575 calculate D2E/DX2 analytically ! ! D52 D(12,4,8,9) -60.2163 calculate D2E/DX2 analytically ! ! D53 D(12,4,8,10) 60.22 calculate D2E/DX2 analytically ! ! D54 D(12,4,8,11) -179.9981 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007701 -0.043242 -0.006557 2 6 0 -0.002271 0.027776 1.545006 3 6 0 1.480646 -0.014548 1.952929 4 6 0 2.173815 -0.736661 0.795092 5 6 0 1.472333 -0.123750 -0.419287 6 1 0 1.878147 0.883320 -0.584716 7 1 0 1.630417 -0.693166 -1.341789 8 6 0 3.689704 -0.606321 0.783742 9 1 0 4.132950 -1.035713 1.688039 10 1 0 4.126723 -1.117061 -0.080411 11 1 0 3.979296 0.449204 0.734165 12 1 0 1.905172 -1.802738 0.845116 13 1 0 1.645499 -0.496747 2.922744 14 1 0 1.887021 1.003442 2.022166 15 1 0 -0.534320 -0.831211 1.966773 16 1 0 -0.504661 0.924066 1.921438 17 1 0 -0.542945 -0.936661 -0.344398 18 1 0 -0.512525 0.815375 -0.459714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553196 0.000000 3 C 2.460810 1.538583 0.000000 4 C 2.425382 2.425301 1.530528 0.000000 5 C 1.538612 2.460867 2.374743 1.530508 0.000000 6 H 2.179267 2.967094 2.720996 2.148401 1.098290 7 H 2.211035 3.393967 3.367213 2.205319 1.095552 8 C 3.822621 3.822602 2.568488 1.521525 2.568441 9 H 4.582755 4.272180 2.854410 2.173706 3.514454 10 H 4.272236 4.582710 3.514503 2.173721 2.854346 11 H 4.085010 4.085088 2.818457 2.160960 2.818438 12 H 2.735006 2.734770 2.145949 1.100542 2.145942 13 H 3.394044 2.210980 1.095551 2.205352 3.367237 14 H 2.966687 2.179227 1.098288 2.148468 2.720886 15 H 2.189121 1.094907 2.174217 2.952248 3.196942 16 H 2.213553 1.094272 2.196231 3.346774 3.238119 17 H 1.094908 2.189136 3.197332 2.952833 2.174346 18 H 1.094268 2.213498 3.237647 3.346607 2.196190 6 7 8 9 10 6 H 0.000000 7 H 1.766306 0.000000 8 C 2.715409 2.960758 0.000000 9 H 3.732592 3.944600 1.094805 0.000000 10 H 3.051547 2.828835 1.094807 1.770331 0.000000 11 H 2.518477 3.336439 1.095652 1.771571 1.771568 12 H 3.043035 2.467629 2.149357 2.502367 2.502407 13 H 3.776372 4.269080 2.960762 2.828850 3.944642 14 H 2.609663 3.776309 2.715639 3.051883 3.732777 15 H 3.907648 3.956226 4.392325 4.680056 5.098823 16 H 3.458359 4.221688 4.607508 5.040103 5.442730 17 H 3.038383 2.403660 4.392852 5.099472 4.680603 18 H 2.394902 2.765132 4.607183 5.442409 5.039921 11 12 13 14 15 11 H 0.000000 12 H 3.063583 0.000000 13 H 3.336362 2.467707 0.000000 14 H 2.518678 3.043094 1.766335 0.000000 15 H 4.850929 2.855364 2.403613 3.038406 0.000000 16 H 4.662722 3.794895 2.764870 2.395117 1.756113 17 H 4.851246 2.856276 3.956896 3.907603 2.313592 18 H 4.662176 3.795044 4.221345 3.457300 2.932501 16 17 18 16 H 0.000000 17 H 2.932198 0.000000 18 H 2.383645 1.756090 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521924 0.776607 -0.035424 2 6 0 -1.521911 -0.776589 -0.035684 3 6 0 -0.053581 -1.187354 0.170512 4 6 0 0.752487 -0.000045 -0.361528 5 6 0 -0.053501 1.187389 0.170295 6 1 0 0.163987 1.305002 1.240392 7 1 0 0.199890 2.134487 -0.318615 8 6 0 2.220224 -0.000020 0.039454 9 1 0 2.737727 -0.885214 -0.344241 10 1 0 2.737747 0.885118 -0.344348 11 1 0 2.315233 0.000049 1.130979 12 1 0 0.679985 -0.000150 -1.459679 13 1 0 0.199861 -2.134593 -0.318095 14 1 0 0.163621 -1.304661 1.240699 15 1 0 -1.888955 -1.156620 -0.994682 16 1 0 -2.175341 -1.191985 0.737561 17 1 0 -1.889564 1.156972 -0.994062 18 1 0 -2.174955 1.191660 0.738336 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2819292 2.9413322 2.2214199 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.3596229515 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.12D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/359148/Gau-14971.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=22452554. 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(RHF) = -234.198836494 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 6 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 5770980 words. Estimated scratch disk usage= 52817810 words. Actual scratch disk usage= 48225170 words. JobTyp=1 Pass 1: I= 7 to 24 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243071066D-01 E2= -0.9462598707D-01 alpha-beta T2 = 0.1990855957D+00 E2= -0.5971021838D+00 beta-beta T2 = 0.3243071066D-01 E2= -0.9462598707D-01 ANorm= 0.1124253982D+01 E2 = -0.7863541579D+00 EUMP2 = -0.23498519065193D+03 G2DrvN: will do 19 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=111111111111111111 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=22423786. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 3.79D-15 1.75D-09 XBig12= 1.48D+01 1.16D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.79D-15 1.75D-09 XBig12= 3.33D-01 9.43D-02. 54 vectors produced by pass 2 Test12= 3.79D-15 1.75D-09 XBig12= 2.02D-03 1.03D-02. 54 vectors produced by pass 3 Test12= 3.79D-15 1.75D-09 XBig12= 1.18D-05 6.54D-04. 54 vectors produced by pass 4 Test12= 3.79D-15 1.75D-09 XBig12= 7.44D-08 5.25D-05. 54 vectors produced by pass 5 Test12= 3.79D-15 1.75D-09 XBig12= 2.51D-10 2.98D-06. 23 vectors produced by pass 6 Test12= 3.79D-15 1.75D-09 XBig12= 1.06D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 3.79D-15 1.75D-09 XBig12= 4.89D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 350 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9331200 In DefCFB: NBatch= 1 ICI= 24 ICA= 90 LFMax= 18 Large arrays: LIAPS= 112285440 LIARS= 25855200 words. Semi-Direct transformation. ModeAB= 2 MOrb= 24 LenV= 33102478 LASXX= 15056166 LTotXX= 15056166 LenRXX= 15056166 LTotAB= 15477300 MaxLAS= 17934480 LenRXY= 17934480 NonZer= 30112332 LenScr= 45946368 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 78937014 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 24. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3243071066D-01 E2= -0.9462598707D-01 alpha-beta T2 = 0.1990855957D+00 E2= -0.5971021838D+00 beta-beta T2 = 0.3243071066D-01 E2= -0.9462598707D-01 ANorm= 0.1589935229D+01 E2 = -0.7863541579D+00 EUMP2 = -0.23498519065193D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.39D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.29D-03 Max=1.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=2.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.55D-05 Max=7.31D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.57D-06 Max=2.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.66D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.33D-07 Max=1.45D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-08 Max=4.77D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.56D-09 Max=7.21D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-09 Max=1.36D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.98D-10 Max=5.68D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.26D-10 Max=9.70D-10 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.02D-11 Max=1.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. Would need an additional 10240408 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 600 NAB= 300 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 600 IRICut= 750 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 600 NMatS0= 0 NMatT0= 300 NMatD0= 600 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Discarding MO integrals. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21731 -11.21302 -11.21250 -11.21073 -11.21070 Alpha occ. eigenvalues -- -11.20931 -1.12316 -1.00134 -0.95574 -0.88660 Alpha occ. eigenvalues -- -0.76861 -0.75753 -0.65118 -0.62139 -0.58693 Alpha occ. eigenvalues -- -0.57369 -0.54973 -0.51801 -0.47421 -0.46647 Alpha occ. eigenvalues -- -0.45980 -0.44816 -0.44795 -0.43823 Alpha virt. eigenvalues -- 0.22164 0.24707 0.25784 0.29214 0.30201 Alpha virt. eigenvalues -- 0.31508 0.32813 0.33532 0.34037 0.34508 Alpha virt. eigenvalues -- 0.35284 0.38539 0.38548 0.41325 0.42481 Alpha virt. eigenvalues -- 0.44966 0.48515 0.49870 0.71165 0.72969 Alpha virt. eigenvalues -- 0.74874 0.76179 0.76325 0.79303 0.87526 Alpha virt. eigenvalues -- 0.90589 0.92305 0.94564 0.94655 0.97777 Alpha virt. eigenvalues -- 0.99672 1.01489 1.03231 1.09732 1.11390 Alpha virt. eigenvalues -- 1.14446 1.14969 1.15400 1.15833 1.17499 Alpha virt. eigenvalues -- 1.18760 1.20134 1.21000 1.21800 1.22253 Alpha virt. eigenvalues -- 1.25018 1.25160 1.27163 1.47228 1.55107 Alpha virt. eigenvalues -- 1.58632 1.62928 1.68508 1.88460 1.91457 Alpha virt. eigenvalues -- 1.99080 2.02747 2.08918 2.11999 2.13419 Alpha virt. eigenvalues -- 2.18556 2.21301 2.22979 2.29268 2.32203 Alpha virt. eigenvalues -- 2.33188 2.36905 2.41888 2.46305 2.48694 Alpha virt. eigenvalues -- 2.53057 2.56007 2.56312 2.64296 2.70457 Alpha virt. eigenvalues -- 2.73858 2.82016 2.85398 2.91474 2.98361 Alpha virt. eigenvalues -- 2.99729 3.03702 3.11330 3.22571 4.58416 Alpha virt. eigenvalues -- 4.67103 4.71619 4.78673 5.05931 5.06058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131950 0.325144 -0.063292 -0.072549 0.340281 -0.041291 2 C 0.325144 5.131941 0.340309 -0.072573 -0.063275 0.001871 3 C -0.063292 0.340309 5.144993 0.359832 -0.094400 -0.002710 4 C -0.072549 -0.072573 0.359832 5.089879 0.359833 -0.046844 5 C 0.340281 -0.063275 -0.094400 0.359833 5.145003 0.397506 6 H -0.041291 0.001871 -0.002710 -0.046844 0.397506 0.562112 7 H -0.031788 0.003866 0.005522 -0.033997 0.396557 -0.027279 8 C 0.004637 0.004637 -0.054060 0.353682 -0.054065 -0.003995 9 H -0.000144 -0.000025 -0.003568 -0.037055 0.004555 -0.000027 10 H -0.000025 -0.000144 0.004554 -0.037054 -0.003568 0.000068 11 H -0.000014 -0.000014 -0.004379 -0.040032 -0.004380 0.003385 12 H -0.000737 -0.000741 -0.047062 0.403699 -0.047062 0.004988 13 H 0.003868 -0.031792 0.396557 -0.033995 0.005521 -0.000137 14 H 0.001867 -0.041296 0.397497 -0.046836 -0.002711 0.002515 15 H -0.038509 0.400352 -0.039035 0.000001 0.003326 -0.000047 16 H -0.034788 0.400732 -0.035651 0.004722 0.002779 -0.000058 17 H 0.400349 -0.038502 0.003330 0.000007 -0.039017 0.003809 18 H 0.400734 -0.034796 0.002776 0.004721 -0.035659 -0.005312 7 8 9 10 11 12 1 C -0.031788 0.004637 -0.000144 -0.000025 -0.000014 -0.000737 2 C 0.003866 0.004637 -0.000025 -0.000144 -0.000014 -0.000741 3 C 0.005522 -0.054060 -0.003568 0.004554 -0.004379 -0.047062 4 C -0.033997 0.353682 -0.037055 -0.037054 -0.040032 0.403699 5 C 0.396557 -0.054065 0.004555 -0.003568 -0.004380 -0.047062 6 H -0.027279 -0.003995 -0.000027 0.000068 0.003385 0.004988 7 H 0.531639 -0.000135 -0.000104 0.001268 0.000024 -0.003841 8 C -0.000135 5.086338 0.392749 0.392750 0.389965 -0.039434 9 H -0.000104 0.392749 0.542492 -0.027908 -0.027771 -0.002514 10 H 0.001268 0.392750 -0.027908 0.542494 -0.027773 -0.002514 11 H 0.000024 0.389965 -0.027771 -0.027773 0.551225 0.004441 12 H -0.003841 -0.039434 -0.002514 -0.002514 0.004441 0.575416 13 H -0.000091 -0.000135 0.001268 -0.000104 0.000024 -0.003840 14 H -0.000137 -0.003993 0.000068 -0.000027 0.003383 0.004987 15 H -0.000159 -0.000100 0.000000 0.000003 -0.000001 0.001022 16 H -0.000055 -0.000097 -0.000001 0.000002 0.000000 -0.000063 17 H -0.004394 -0.000100 0.000003 0.000000 -0.000001 0.001019 18 H 0.000966 -0.000097 0.000002 -0.000001 0.000000 -0.000063 13 14 15 16 17 18 1 C 0.003868 0.001867 -0.038509 -0.034788 0.400349 0.400734 2 C -0.031792 -0.041296 0.400352 0.400732 -0.038502 -0.034796 3 C 0.396557 0.397497 -0.039035 -0.035651 0.003330 0.002776 4 C -0.033995 -0.046836 0.000001 0.004722 0.000007 0.004721 5 C 0.005521 -0.002711 0.003326 0.002779 -0.039017 -0.035659 6 H -0.000137 0.002515 -0.000047 -0.000058 0.003809 -0.005312 7 H -0.000091 -0.000137 -0.000159 -0.000055 -0.004394 0.000966 8 C -0.000135 -0.003993 -0.000100 -0.000097 -0.000100 -0.000097 9 H 0.001268 0.000068 0.000000 -0.000001 0.000003 0.000002 10 H -0.000104 -0.000027 0.000003 0.000002 0.000000 -0.000001 11 H 0.000024 0.003383 -0.000001 0.000000 -0.000001 0.000000 12 H -0.003840 0.004987 0.001022 -0.000063 0.001019 -0.000063 13 H 0.531646 -0.027277 -0.004395 0.000964 -0.000158 -0.000056 14 H -0.027277 0.562118 0.003811 -0.005308 -0.000047 -0.000058 15 H -0.004395 0.003811 0.544482 -0.027904 -0.006581 0.002600 16 H 0.000964 -0.005308 -0.027904 0.532965 0.002598 -0.004942 17 H -0.000158 -0.000047 -0.006581 0.002598 0.544453 -0.027906 18 H -0.000056 -0.000058 0.002600 -0.004942 -0.027906 0.532987 Mulliken charges: 1 1 C -0.325694 2 C -0.325695 3 C -0.311214 4 C -0.155440 5 C -0.311224 6 H 0.151446 7 H 0.162138 8 C -0.468549 9 H 0.157981 10 H 0.157980 11 H 0.151917 12 H 0.152301 13 H 0.162132 14 H 0.151441 15 H 0.161132 16 H 0.164106 17 H 0.161141 18 H 0.164102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000451 2 C -0.000457 3 C 0.002359 4 C -0.003139 5 C 0.002360 8 C -0.000671 APT charges: 1 1 C 0.077113 2 C 0.077118 3 C 0.059153 4 C 0.083700 5 C 0.059161 6 H -0.036052 7 H -0.033712 8 C 0.064627 9 H -0.024019 10 H -0.024020 11 H -0.017820 12 H -0.058822 13 H -0.033710 14 H -0.036048 15 H -0.039038 16 H -0.039294 17 H -0.039036 18 H -0.039299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001221 2 C -0.001214 3 C -0.010606 4 C 0.024878 5 C -0.010604 8 C -0.001233 Electronic spatial extent (au): = 637.7248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0262 Y= 0.0000 Z= -0.0722 Tot= 0.0768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3014 YY= -40.6804 ZZ= -39.6429 XY= 0.0002 XZ= -0.2337 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7599 YY= -0.1388 ZZ= 0.8986 XY= 0.0002 XZ= -0.2337 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4436 YYY= -0.0008 ZZZ= 0.3868 XYY= 1.0134 XXY= -0.0001 XXZ= -0.0480 XZZ= -0.9449 YZZ= 0.0006 YYZ= -1.5379 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8814 YYYY= -258.6251 ZZZZ= -90.4920 XXXY= 0.0016 XXXZ= -4.5381 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= 1.6265 ZZZY= 0.0010 XXYY= -131.4911 XXZZ= -102.4159 YYZZ= -57.8412 XXYZ= -0.0023 YYXZ= -1.9564 ZZXY= -0.0002 N-N= 2.533596229515D+02 E-N=-1.051100039004D+03 KE= 2.339876966158D+02 Exact polarizability: 64.331 0.000 59.180 -0.115 0.000 54.724 Approx polarizability: 50.006 0.000 51.042 -0.008 0.000 53.776 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8187 -0.7938 -0.0004 0.0005 0.0008 1.8462 Low frequencies --- 39.5644 188.2718 252.5149 Diagonal vibrational polarizability: 0.3823836 0.5336118 0.6670762 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 -- 39.5642 188.2718 252.5149 Red. masses -- 1.5507 2.1207 1.0363 Frc consts -- 0.0014 0.0443 0.0389 IR Inten -- 0.0002 0.0097 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.13 -0.01 0.00 0.09 0.00 0.00 0.01 2 6 0.02 -0.01 -0.13 -0.01 0.00 0.10 0.00 0.00 -0.01 3 6 -0.01 0.02 0.08 0.01 -0.03 -0.15 0.01 0.00 -0.03 4 6 0.00 -0.03 0.00 0.03 0.00 -0.08 0.00 0.02 0.00 5 6 0.01 0.02 -0.08 0.01 0.03 -0.15 -0.01 0.00 0.03 6 1 0.12 0.16 -0.12 0.14 0.17 -0.19 -0.02 -0.04 0.04 7 1 -0.04 -0.04 -0.22 -0.06 -0.03 -0.30 -0.02 0.03 0.07 8 6 0.00 -0.01 0.00 -0.03 0.00 0.16 0.00 -0.01 0.00 9 1 0.00 -0.03 0.05 0.04 0.00 0.26 -0.16 -0.30 0.47 10 1 0.00 -0.03 -0.05 0.04 0.00 0.26 0.16 -0.30 -0.47 11 1 0.00 0.06 0.00 -0.25 0.00 0.18 0.00 0.55 0.00 12 1 0.00 -0.12 0.00 0.18 0.00 -0.09 0.00 0.03 0.00 13 1 0.04 -0.04 0.22 -0.06 0.03 -0.30 0.02 0.03 -0.07 14 1 -0.12 0.16 0.12 0.14 -0.17 -0.19 0.02 -0.04 -0.04 15 1 0.26 0.16 -0.29 -0.20 0.00 0.17 -0.01 0.00 -0.01 16 1 -0.14 -0.17 -0.36 0.13 0.01 0.22 0.02 -0.01 0.00 17 1 -0.26 0.16 0.29 -0.20 0.00 0.17 0.01 0.00 0.01 18 1 0.14 -0.17 0.36 0.13 -0.01 0.22 -0.02 -0.01 0.00 4 5 6 A A A Frequencies -- 308.8670 443.3307 542.9996 Red. masses -- 2.2882 1.8155 2.9011 Frc consts -- 0.1286 0.2102 0.5040 IR Inten -- 0.0494 0.1681 0.4793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.01 -0.03 0.00 -0.01 0.14 0.02 -0.01 2 6 0.06 -0.05 0.01 -0.03 0.00 -0.01 0.14 -0.02 -0.01 3 6 0.08 0.11 0.00 -0.03 -0.09 -0.03 0.07 -0.11 0.02 4 6 0.00 0.14 0.00 0.02 0.00 0.20 -0.16 0.00 0.05 5 6 -0.08 0.11 0.00 -0.03 0.09 -0.03 0.07 0.11 0.02 6 1 -0.10 0.17 -0.01 -0.08 0.44 -0.06 0.15 0.31 -0.02 7 1 -0.19 0.12 -0.04 -0.06 -0.06 -0.33 0.11 -0.03 -0.22 8 6 0.00 -0.21 0.00 0.11 0.00 -0.03 -0.26 0.00 -0.02 9 1 -0.28 -0.32 -0.14 0.01 0.00 -0.18 -0.25 0.00 0.00 10 1 0.28 -0.32 0.14 0.01 0.00 -0.18 -0.25 0.00 0.00 11 1 0.00 -0.44 0.00 0.41 0.00 -0.06 -0.31 0.00 -0.02 12 1 0.00 0.17 0.00 0.03 0.00 0.19 -0.29 0.00 0.06 13 1 0.19 0.12 0.04 -0.06 0.06 -0.33 0.11 0.03 -0.22 14 1 0.10 0.17 0.01 -0.08 -0.44 -0.06 0.15 -0.31 -0.02 15 1 0.09 -0.10 0.02 -0.07 0.01 0.00 0.24 0.05 -0.07 16 1 0.10 -0.09 0.02 -0.03 0.02 0.00 0.01 -0.01 -0.12 17 1 -0.09 -0.10 -0.02 -0.07 -0.01 0.00 0.24 -0.05 -0.07 18 1 -0.10 -0.09 -0.02 -0.03 -0.02 0.00 0.01 0.01 -0.12 7 8 9 A A A Frequencies -- 633.5748 784.5788 846.7986 Red. masses -- 2.4978 1.2311 1.6312 Frc consts -- 0.5907 0.4465 0.6891 IR Inten -- 0.4246 0.7969 0.2716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 -0.04 -0.02 -0.01 0.06 0.08 -0.06 -0.05 2 6 0.15 0.14 0.04 -0.02 0.01 0.06 -0.08 -0.06 0.05 3 6 0.12 -0.07 0.05 -0.02 -0.02 0.02 -0.06 0.02 0.08 4 6 0.00 -0.07 0.00 0.01 0.00 -0.07 0.00 0.10 0.00 5 6 -0.12 -0.07 -0.05 -0.02 0.02 0.02 0.06 0.02 -0.08 6 1 -0.28 -0.34 0.01 0.13 0.10 -0.03 -0.11 -0.35 0.00 7 1 0.09 0.01 0.22 -0.17 0.01 -0.08 0.08 0.21 0.30 8 6 0.00 -0.02 0.00 0.06 0.00 0.00 0.00 0.03 0.00 9 1 -0.02 -0.03 -0.02 0.11 0.00 0.07 -0.12 -0.03 -0.04 10 1 0.02 -0.03 0.02 0.11 0.00 0.07 0.12 -0.03 0.04 11 1 0.00 -0.06 0.00 -0.07 0.00 0.01 0.00 -0.05 0.00 12 1 0.00 -0.18 0.00 0.01 0.00 -0.07 0.00 -0.06 0.00 13 1 -0.09 0.01 -0.22 -0.17 -0.01 -0.08 -0.08 0.21 -0.30 14 1 0.28 -0.34 -0.01 0.13 -0.10 -0.03 0.11 -0.35 0.00 15 1 0.35 0.13 -0.03 0.31 0.27 -0.17 0.20 -0.03 -0.07 16 1 0.01 0.06 -0.12 -0.25 -0.26 -0.28 -0.32 -0.05 -0.14 17 1 -0.35 0.13 0.03 0.31 -0.27 -0.17 -0.20 -0.03 0.07 18 1 -0.01 0.06 0.12 -0.25 0.26 -0.28 0.32 -0.05 0.14 10 11 12 A A A Frequencies -- 884.2279 925.8257 951.7563 Red. masses -- 2.3632 2.4296 1.8377 Frc consts -- 1.0886 1.2270 0.9808 IR Inten -- 1.1791 1.0006 0.1781 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.12 0.19 0.01 -0.07 -0.03 -0.02 2 6 0.01 0.06 0.03 -0.12 -0.19 0.01 0.07 -0.03 0.02 3 6 0.01 0.20 -0.06 0.10 -0.03 -0.03 -0.07 0.13 -0.03 4 6 0.01 0.00 0.11 -0.01 0.00 0.03 0.00 -0.10 0.00 5 6 0.01 -0.20 -0.06 0.10 0.03 -0.03 0.07 0.13 0.03 6 1 0.04 -0.08 -0.08 0.09 -0.10 -0.01 -0.02 -0.03 0.07 7 1 0.02 -0.27 -0.17 0.44 -0.01 0.06 0.17 0.17 0.16 8 6 -0.11 0.00 0.04 -0.02 0.00 0.02 0.00 -0.10 0.00 9 1 -0.28 0.02 -0.23 -0.07 0.01 -0.07 0.47 0.14 0.10 10 1 -0.28 -0.02 -0.23 -0.07 -0.01 -0.07 -0.47 0.14 -0.10 11 1 0.34 0.00 -0.01 0.13 0.00 0.01 0.00 0.18 0.00 12 1 0.24 0.00 0.10 0.09 0.00 0.02 0.00 -0.10 0.00 13 1 0.02 0.27 -0.17 0.44 0.01 0.06 -0.18 0.17 -0.16 14 1 0.04 0.08 -0.08 0.09 0.10 -0.01 0.02 -0.03 -0.07 15 1 0.14 0.18 -0.06 -0.05 -0.06 -0.07 0.18 -0.12 0.02 16 1 0.05 -0.19 -0.08 -0.08 -0.42 -0.07 0.14 -0.17 0.01 17 1 0.14 -0.18 -0.06 -0.05 0.06 -0.07 -0.18 -0.12 -0.02 18 1 0.05 0.19 -0.08 -0.08 0.42 -0.07 -0.14 -0.17 -0.01 13 14 15 A A A Frequencies -- 963.4648 1003.0600 1032.1631 Red. masses -- 1.5329 1.2316 1.6384 Frc consts -- 0.8384 0.7301 1.0284 IR Inten -- 0.0106 1.1679 2.5474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.03 0.01 0.00 -0.08 -0.11 -0.01 0.00 2 6 -0.07 0.00 -0.03 -0.01 0.00 0.08 0.11 -0.01 0.00 3 6 0.05 0.10 0.06 -0.02 -0.03 -0.05 -0.11 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.04 0.00 5 6 0.05 -0.10 0.06 0.02 -0.03 0.05 0.11 -0.01 0.00 6 1 0.17 0.23 0.00 -0.23 0.25 0.07 0.21 -0.05 -0.02 7 1 0.05 -0.27 -0.27 0.21 -0.19 -0.17 0.38 -0.10 -0.04 8 6 0.03 0.00 -0.05 0.00 -0.01 0.00 0.00 0.09 0.00 9 1 0.16 -0.03 0.19 0.05 0.01 0.02 -0.37 -0.10 -0.07 10 1 0.16 0.03 0.19 -0.05 0.01 -0.02 0.37 -0.10 0.07 11 1 -0.37 0.00 -0.01 0.00 0.04 0.00 0.00 -0.14 0.00 12 1 -0.33 0.00 0.02 0.00 0.49 0.00 0.00 0.04 0.00 13 1 0.05 0.27 -0.27 -0.21 -0.19 0.17 -0.38 -0.10 0.04 14 1 0.17 -0.23 0.00 0.23 0.25 -0.07 -0.21 -0.05 0.02 15 1 0.02 -0.22 0.02 0.26 0.03 -0.04 0.09 -0.12 0.05 16 1 -0.06 0.10 0.02 -0.22 -0.04 -0.12 0.25 -0.12 0.06 17 1 0.02 0.22 0.02 -0.26 0.03 0.04 -0.09 -0.12 -0.05 18 1 -0.06 -0.10 0.02 0.22 -0.04 0.12 -0.25 -0.12 -0.06 16 17 18 A A A Frequencies -- 1054.6406 1091.2696 1147.1813 Red. masses -- 1.3381 2.1566 1.9813 Frc consts -- 0.8769 1.5132 1.5362 IR Inten -- 0.9214 0.2939 0.0289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 0.09 0.15 -0.01 -0.02 0.04 -0.01 2 6 -0.06 0.03 -0.01 0.09 -0.15 -0.01 -0.02 -0.04 -0.01 3 6 0.04 -0.03 0.04 -0.11 0.05 0.02 0.00 0.00 0.03 4 6 0.04 0.00 -0.06 -0.06 0.00 -0.06 0.24 0.00 0.03 5 6 0.04 0.03 0.04 -0.11 -0.05 0.02 0.00 0.00 0.03 6 1 0.32 0.03 -0.02 0.12 0.04 -0.04 -0.16 0.18 0.05 7 1 -0.11 0.06 -0.01 -0.28 -0.07 -0.11 -0.36 0.10 0.03 8 6 -0.06 0.00 0.05 0.05 0.00 0.05 -0.12 0.00 -0.09 9 1 -0.17 0.03 -0.18 0.00 0.02 -0.07 -0.11 -0.04 0.03 10 1 -0.17 -0.03 -0.18 0.00 -0.02 -0.07 -0.11 0.04 0.03 11 1 0.30 0.00 0.02 0.27 0.00 0.03 -0.42 0.00 -0.07 12 1 0.37 0.00 -0.08 0.04 0.00 -0.07 0.36 0.00 0.03 13 1 -0.12 -0.06 -0.01 -0.28 0.07 -0.11 -0.36 -0.10 0.03 14 1 0.32 -0.03 -0.02 0.12 -0.04 -0.04 -0.16 -0.18 0.05 15 1 0.08 -0.20 0.02 0.24 -0.45 0.05 -0.01 -0.10 0.01 16 1 -0.23 0.29 -0.02 0.13 -0.10 0.06 0.16 -0.24 0.03 17 1 0.08 0.20 0.02 0.24 0.45 0.05 -0.01 0.10 0.01 18 1 -0.23 -0.29 -0.02 0.13 0.10 0.06 0.16 0.24 0.03 19 20 21 A A A Frequencies -- 1203.9086 1237.7996 1253.3522 Red. masses -- 2.0224 1.4883 1.4270 Frc consts -- 1.7271 1.3435 1.3208 IR Inten -- 0.7443 0.5354 0.4570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.04 0.04 -0.01 0.12 0.04 0.05 0.05 2 6 0.07 0.01 -0.04 -0.04 -0.01 -0.12 0.04 -0.05 0.05 3 6 -0.06 -0.09 0.07 0.05 0.03 0.06 -0.07 0.01 -0.04 4 6 0.00 0.19 0.00 0.00 -0.01 0.00 0.06 0.00 0.05 5 6 0.06 -0.09 -0.07 -0.05 0.03 -0.06 -0.07 -0.01 -0.04 6 1 0.18 -0.15 -0.09 -0.37 -0.04 0.01 -0.08 -0.08 -0.03 7 1 -0.14 0.00 0.00 0.45 -0.07 0.02 0.30 -0.10 -0.02 8 6 0.00 -0.10 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.07 9 1 0.36 0.10 0.04 0.02 0.00 0.00 0.03 -0.03 0.08 10 1 -0.36 0.10 -0.04 -0.02 0.00 0.00 0.03 0.03 0.08 11 1 0.00 0.20 0.00 0.00 0.02 0.00 -0.27 0.00 -0.04 12 1 0.00 0.53 0.00 0.00 0.23 0.00 0.32 0.00 0.03 13 1 0.14 0.00 0.00 -0.45 -0.07 -0.02 0.30 0.10 -0.02 14 1 -0.18 -0.15 0.09 0.37 -0.04 -0.01 -0.08 0.08 -0.03 15 1 -0.03 -0.08 0.04 -0.15 -0.23 0.01 0.15 -0.05 0.01 16 1 0.01 0.24 0.03 0.08 0.14 0.07 -0.34 0.35 -0.05 17 1 0.03 -0.08 -0.04 0.15 -0.23 -0.01 0.15 0.05 0.01 18 1 -0.01 0.24 -0.03 -0.09 0.14 -0.07 -0.34 -0.35 -0.05 22 23 24 A A A Frequencies -- 1288.7086 1298.1910 1329.9919 Red. masses -- 1.5921 1.2357 1.2883 Frc consts -- 1.5579 1.2270 1.3427 IR Inten -- 0.4891 0.4002 0.0243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.03 0.01 0.04 -0.04 -0.05 -0.01 2 6 -0.03 0.03 0.01 0.03 0.01 -0.04 0.04 -0.05 0.01 3 6 0.03 -0.01 -0.09 -0.06 0.00 -0.03 0.07 0.04 -0.05 4 6 -0.04 0.00 0.16 0.00 -0.07 0.00 0.00 0.03 0.00 5 6 0.03 0.01 -0.09 0.06 0.00 0.03 -0.07 0.04 0.05 6 1 0.22 -0.26 -0.09 -0.15 0.13 0.06 0.31 -0.04 -0.02 7 1 -0.26 0.22 0.16 -0.29 0.10 0.05 0.27 -0.10 -0.05 8 6 0.02 0.00 -0.04 0.00 0.04 0.00 0.00 -0.01 0.00 9 1 0.05 -0.05 0.11 -0.11 -0.03 -0.01 0.04 0.01 0.00 10 1 0.05 0.05 0.11 0.11 -0.03 0.01 -0.04 0.01 0.00 11 1 -0.17 0.00 -0.02 0.00 -0.08 0.00 0.00 0.02 0.00 12 1 -0.18 0.00 0.17 0.00 -0.03 0.00 0.00 -0.32 0.00 13 1 -0.26 -0.22 0.16 0.29 0.10 -0.05 -0.27 -0.10 0.05 14 1 0.22 0.26 -0.09 0.15 0.13 -0.06 -0.31 -0.04 0.02 15 1 0.26 -0.28 0.02 0.21 -0.38 0.04 0.03 -0.03 0.00 16 1 -0.01 -0.04 -0.01 -0.13 0.35 0.00 -0.30 0.39 -0.04 17 1 0.26 0.28 0.02 -0.21 -0.38 -0.04 -0.03 -0.03 0.00 18 1 -0.01 0.04 -0.01 0.13 0.35 0.00 0.30 0.39 0.04 25 26 27 A A A Frequencies -- 1360.1579 1369.8476 1377.4256 Red. masses -- 1.2678 1.2954 1.3997 Frc consts -- 1.3819 1.4321 1.5647 IR Inten -- 1.2495 0.1343 0.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 0.09 -0.02 0.09 0.07 0.00 2 6 0.01 0.02 -0.04 0.03 -0.09 -0.02 -0.09 0.07 0.00 3 6 -0.06 -0.02 0.04 0.02 0.04 0.00 0.06 -0.01 -0.02 4 6 -0.05 0.00 0.04 0.02 0.00 0.04 0.00 0.02 0.00 5 6 -0.06 0.02 0.04 0.02 -0.04 0.00 -0.06 -0.01 0.02 6 1 0.45 -0.11 -0.04 0.24 -0.06 -0.04 0.32 -0.11 -0.05 7 1 0.12 -0.07 -0.04 -0.29 0.06 0.03 0.02 -0.07 -0.05 8 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.11 -0.02 0.12 -0.05 -0.02 0.00 0.04 0.01 0.01 10 1 0.11 0.02 0.12 -0.05 0.02 0.00 -0.04 0.01 -0.01 11 1 -0.10 0.00 -0.04 -0.02 0.00 0.01 0.00 0.02 0.00 12 1 0.51 0.00 0.01 -0.25 0.00 0.07 0.00 0.07 0.00 13 1 0.12 0.07 -0.04 -0.29 -0.06 0.03 -0.02 -0.07 0.05 14 1 0.45 0.11 -0.04 0.24 0.06 -0.04 -0.32 -0.11 0.05 15 1 -0.14 0.12 -0.02 -0.33 0.34 -0.05 0.33 -0.44 0.04 16 1 0.20 -0.13 0.04 -0.17 0.20 -0.03 0.10 -0.20 0.02 17 1 -0.14 -0.12 -0.02 -0.33 -0.34 -0.05 -0.33 -0.44 -0.04 18 1 0.20 0.13 0.04 -0.17 -0.20 -0.03 -0.10 -0.20 -0.02 28 29 30 A A A Frequencies -- 1399.2962 1438.8805 1465.8138 Red. masses -- 1.4208 1.6257 1.3014 Frc consts -- 1.6391 1.9831 1.6475 IR Inten -- 1.2161 0.6741 3.7902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 3 6 -0.03 -0.05 -0.03 0.09 0.03 0.00 0.01 0.00 0.01 4 6 0.00 0.16 0.00 -0.18 0.00 0.01 -0.05 0.00 -0.01 5 6 0.03 -0.05 0.03 0.09 -0.03 0.00 0.01 0.00 0.01 6 1 -0.27 0.16 0.06 -0.30 0.08 0.07 -0.01 0.02 0.01 7 1 0.05 -0.10 -0.06 -0.25 0.04 -0.02 0.00 0.00 0.00 8 6 0.00 -0.04 0.00 0.01 0.00 -0.05 0.15 0.00 0.03 9 1 0.09 0.04 -0.04 0.17 0.00 0.15 -0.45 -0.21 -0.24 10 1 -0.09 0.04 0.04 0.17 0.00 0.15 -0.45 0.21 -0.24 11 1 0.00 0.14 0.00 0.05 0.00 -0.04 -0.58 0.00 0.08 12 1 0.00 -0.80 0.00 0.69 0.00 -0.04 0.15 0.00 -0.02 13 1 -0.05 -0.10 0.06 -0.25 -0.04 -0.02 0.00 0.00 0.00 14 1 0.27 0.16 -0.06 -0.30 -0.08 0.07 -0.01 -0.02 0.01 15 1 0.03 -0.10 0.02 -0.03 0.05 -0.01 -0.01 0.01 0.00 16 1 0.07 -0.09 0.00 -0.08 0.08 0.00 0.02 -0.01 0.01 17 1 -0.03 -0.10 -0.02 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 18 1 -0.07 -0.09 0.00 -0.08 -0.08 0.00 0.02 0.01 0.01 31 32 33 A A A Frequencies -- 1544.6229 1557.0278 1557.1107 Red. masses -- 1.0830 1.0902 1.0850 Frc consts -- 1.5224 1.5573 1.5500 IR Inten -- 0.1173 2.0471 2.1225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.04 0.03 0.00 -0.02 0.01 0.00 2 6 0.02 0.02 0.01 0.04 0.03 0.00 -0.02 -0.02 -0.01 3 6 0.02 -0.04 0.02 -0.01 0.03 -0.01 -0.01 0.04 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 5 6 -0.02 -0.04 -0.02 0.01 0.03 0.01 -0.01 -0.04 -0.02 6 1 0.13 0.39 -0.09 -0.07 -0.23 0.05 0.11 0.39 -0.08 7 1 0.12 0.14 0.37 -0.07 -0.08 -0.22 0.09 0.14 0.36 8 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 9 1 0.02 -0.01 0.05 0.02 0.00 0.03 0.14 0.16 -0.17 10 1 -0.02 -0.01 -0.05 0.00 -0.01 -0.05 0.14 -0.16 -0.17 11 1 0.00 -0.08 0.00 -0.01 -0.06 0.00 -0.15 0.00 0.02 12 1 0.00 0.02 0.00 0.00 0.01 0.00 0.04 0.00 0.00 13 1 -0.12 0.14 -0.37 0.08 -0.09 0.26 0.09 -0.13 0.34 14 1 -0.13 0.39 0.09 0.08 -0.27 -0.06 0.10 -0.36 -0.08 15 1 -0.19 -0.13 0.13 -0.29 -0.20 0.20 0.17 0.13 -0.13 16 1 -0.13 -0.13 -0.19 -0.21 -0.18 -0.30 0.12 0.12 0.17 17 1 0.19 -0.13 -0.13 0.31 -0.21 -0.22 0.14 -0.11 -0.10 18 1 0.13 -0.13 0.19 0.22 -0.19 0.31 0.10 -0.10 0.14 34 35 36 A A A Frequencies -- 1559.7104 1564.7063 1582.8637 Red. masses -- 1.0537 1.0496 1.1057 Frc consts -- 1.5102 1.5140 1.6322 IR Inten -- 2.4623 10.6729 1.0082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.05 -0.03 0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.03 0.01 3 6 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 4 6 0.00 -0.03 0.00 -0.01 0.00 0.02 -0.02 0.00 0.00 5 6 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 -0.03 -0.01 6 1 0.03 0.02 0.00 -0.02 -0.17 0.03 0.06 0.24 -0.05 7 1 -0.01 0.02 0.03 -0.06 -0.05 -0.14 0.07 0.08 0.23 8 6 0.00 -0.05 0.00 -0.01 0.00 0.05 0.00 0.00 -0.01 9 1 -0.18 0.05 -0.45 0.27 0.35 -0.39 0.00 -0.02 0.03 10 1 0.18 0.05 0.45 0.27 -0.35 -0.39 0.00 0.02 0.03 11 1 0.00 0.71 0.00 -0.36 0.00 0.06 0.02 0.00 -0.01 12 1 0.00 0.06 0.00 0.05 0.00 0.02 0.04 0.00 0.00 13 1 0.01 0.02 -0.03 -0.06 0.05 -0.14 0.07 -0.08 0.23 14 1 -0.03 0.02 0.00 -0.02 0.17 0.03 0.06 -0.24 -0.05 15 1 -0.04 -0.03 0.03 -0.09 -0.06 0.06 -0.30 -0.21 0.22 16 1 -0.04 -0.02 -0.05 -0.06 -0.05 -0.09 -0.21 -0.20 -0.31 17 1 0.04 -0.03 -0.03 -0.09 0.06 0.06 -0.30 0.21 0.22 18 1 0.04 -0.02 0.05 -0.06 0.05 -0.09 -0.21 0.20 -0.31 37 38 39 A A A Frequencies -- 3070.1156 3088.2394 3091.0097 Red. masses -- 1.0833 1.0637 1.0413 Frc consts -- 6.0157 5.9772 5.8617 IR Inten -- 8.4238 20.2272 9.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.02 -0.03 0.04 0.01 -0.01 0.02 4 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.02 -0.02 -0.03 -0.04 0.01 0.01 0.01 6 1 -0.04 -0.02 -0.20 0.12 0.06 0.61 -0.05 -0.02 -0.25 7 1 0.00 -0.01 0.01 0.07 0.27 -0.16 -0.04 -0.13 0.08 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 -0.02 9 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.22 -0.40 -0.18 10 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.22 0.40 -0.18 11 1 0.00 0.00 -0.06 0.00 0.00 0.00 0.04 0.00 0.57 12 1 0.06 0.00 0.95 0.00 0.00 0.00 -0.01 0.00 -0.12 13 1 0.00 0.01 0.01 -0.07 0.27 0.16 -0.04 0.13 0.08 14 1 -0.04 0.02 -0.20 -0.12 0.06 -0.61 -0.05 0.02 -0.26 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.03 -0.02 0.04 -0.02 -0.01 0.02 17 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.03 -0.02 -0.04 -0.02 0.01 0.02 40 41 42 A A A Frequencies -- 3094.9299 3112.2250 3122.2683 Red. masses -- 1.0583 1.0616 1.0639 Frc consts -- 5.9726 6.0583 6.1110 IR Inten -- 57.8903 20.7366 38.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.02 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.04 0.03 0.01 3 6 -0.01 0.03 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.09 0.05 0.50 0.01 0.01 0.05 0.02 0.01 0.10 7 1 0.07 0.26 -0.15 -0.01 -0.05 0.02 -0.01 -0.06 0.03 8 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 -0.22 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.12 0.22 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.02 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.02 13 1 0.07 -0.26 -0.15 0.01 -0.05 -0.02 -0.01 0.06 0.03 14 1 0.10 -0.05 0.50 -0.01 0.01 -0.05 0.02 -0.01 0.10 15 1 0.00 0.00 0.01 0.18 0.19 0.50 -0.17 -0.18 -0.48 16 1 0.04 0.03 -0.05 0.24 0.15 -0.31 -0.25 -0.16 0.32 17 1 0.00 0.00 0.01 -0.18 0.19 -0.50 -0.17 0.18 -0.49 18 1 0.04 -0.03 -0.05 -0.24 0.15 0.30 -0.25 0.16 0.32 43 44 45 A A A Frequencies -- 3149.6719 3155.4375 3163.4508 Red. masses -- 1.1016 1.1020 1.1066 Frc consts -- 6.4387 6.4649 6.5244 IR Inten -- 31.7035 8.5703 4.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 0.00 -0.05 2 6 -0.01 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 0.05 3 6 0.01 -0.04 -0.04 -0.01 0.04 0.05 0.00 0.02 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.04 0.04 -0.01 -0.04 0.05 0.00 0.02 -0.03 6 1 -0.05 -0.03 -0.22 -0.06 -0.04 -0.28 0.04 0.03 0.21 7 1 0.12 0.46 -0.24 0.13 0.51 -0.27 -0.08 -0.29 0.15 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 13 1 -0.12 0.46 0.24 0.13 -0.51 -0.27 0.08 -0.29 -0.15 14 1 0.05 -0.03 0.22 -0.06 0.04 -0.28 -0.04 0.03 -0.21 15 1 -0.06 -0.06 -0.16 0.02 0.02 0.04 -0.13 -0.13 -0.33 16 1 0.21 0.13 -0.25 -0.13 -0.08 0.16 0.26 0.17 -0.31 17 1 0.06 -0.06 0.16 0.02 -0.02 0.04 0.13 -0.13 0.33 18 1 -0.21 0.13 0.26 -0.13 0.08 0.16 -0.26 0.17 0.31 46 47 48 A A A Frequencies -- 3178.7317 3181.2566 3183.0612 Red. masses -- 1.1039 1.1049 1.1030 Frc consts -- 6.5717 6.5883 6.5845 IR Inten -- 1.6841 93.7504 24.5853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.00 0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.03 -0.01 0.00 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 -0.01 0.00 -0.03 -0.03 -0.02 -0.14 0.00 0.00 0.00 7 1 0.01 0.03 -0.01 0.04 0.14 -0.07 0.00 -0.01 0.00 8 6 0.02 0.00 -0.08 -0.01 0.00 0.04 0.00 0.09 0.00 9 1 -0.17 0.31 0.12 0.10 -0.18 -0.07 0.33 -0.57 -0.26 10 1 -0.17 -0.32 0.12 0.10 0.18 -0.07 -0.33 -0.56 0.26 11 1 0.06 0.00 0.67 -0.03 0.00 -0.38 0.00 0.02 0.00 12 1 0.01 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 13 1 0.01 -0.03 -0.01 0.04 -0.14 -0.07 0.00 -0.01 0.00 14 1 -0.01 0.00 -0.03 -0.03 0.02 -0.14 0.00 0.00 0.00 15 1 -0.08 -0.08 -0.20 -0.13 -0.13 -0.33 0.00 0.00 0.00 16 1 0.16 0.10 -0.19 0.26 0.16 -0.30 0.00 0.00 0.00 17 1 -0.08 0.08 -0.20 -0.13 0.13 -0.33 0.00 0.00 0.00 18 1 0.16 -0.10 -0.19 0.26 -0.16 -0.30 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 287.290916 613.579530 812.426877 X 0.999993 0.000002 0.003851 Y -0.000002 1.000000 0.000004 Z -0.003851 -0.000004 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30148 0.14116 0.10661 Rotational constants (GHZ): 6.28193 2.94133 2.22142 Zero-point vibrational energy 455023.0 (Joules/Mol) 108.75310 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.92 270.88 363.31 444.39 637.85 (Kelvin) 781.25 911.57 1128.83 1218.35 1272.21 1332.06 1369.36 1386.21 1443.18 1485.05 1517.39 1570.09 1650.54 1732.15 1780.92 1803.29 1854.16 1867.80 1913.56 1956.96 1970.90 1981.81 2013.27 2070.23 2108.98 2222.37 2240.21 2240.33 2244.07 2251.26 2277.38 4417.21 4443.28 4447.27 4452.91 4477.79 4492.24 4531.67 4539.97 4551.49 4573.48 4577.11 4579.71 Zero-point correction= 0.173309 (Hartree/Particle) Thermal correction to Energy= 0.179708 Thermal correction to Enthalpy= 0.180653 Thermal correction to Gibbs Free Energy= 0.142809 Sum of electronic and zero-point Energies= -234.811882 Sum of electronic and thermal Energies= -234.805482 Sum of electronic and thermal Enthalpies= -234.804538 Sum of electronic and thermal Free Energies= -234.842382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.769 23.360 79.649 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.463 Vibrational 110.991 17.398 13.984 Vibration 1 0.594 1.981 5.281 Vibration 2 0.633 1.856 2.245 Vibration 3 0.664 1.759 1.713 Vibration 4 0.698 1.657 1.368 Vibration 5 0.803 1.376 0.816 Vibration 6 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.205415D-65 -65.687368 -151.250754 Total V=0 0.106934D+15 14.029115 32.303232 Vib (Bot) 0.500260D-78 -78.300805 -180.294265 Vib (Bot) 1 0.522974D+01 0.718480 1.654362 Vib (Bot) 2 0.106370D+01 0.026821 0.061758 Vib (Bot) 3 0.771987D+00 -0.112390 -0.258787 Vib (Bot) 4 0.612617D+00 -0.212811 -0.490016 Vib (Bot) 5 0.388902D+00 -0.410160 -0.944429 Vib (Bot) 6 0.290949D+00 -0.536183 -1.234607 Vib (V=0) 0.260422D+02 1.415678 3.259720 Vib (V=0) 1 0.575359D+01 0.759939 1.749824 Vib (V=0) 2 0.167536D+01 0.224108 0.516027 Vib (V=0) 3 0.141976D+01 0.152216 0.350490 Vib (V=0) 4 0.129076D+01 0.110845 0.255230 Vib (V=0) 5 0.113344D+01 0.054398 0.125256 Vib (V=0) 6 0.107849D+01 0.032816 0.075562 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.135467D+06 5.131835 11.816487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003829 0.000006135 -0.000003207 2 6 0.000003089 -0.000000194 0.000002036 3 6 -0.000005096 -0.000012738 0.000005791 4 6 0.000016155 0.000015556 0.000006372 5 6 -0.000005050 -0.000007219 -0.000011272 6 1 -0.000006360 -0.000001044 -0.000002405 7 1 -0.000001166 -0.000005999 0.000000604 8 6 -0.000001697 0.000001381 0.000002136 9 1 0.000000172 0.000000288 0.000000530 10 1 -0.000002152 -0.000000222 -0.000000153 11 1 -0.000000885 -0.000000365 0.000000204 12 1 -0.000001452 0.000002624 0.000001865 13 1 0.000003560 -0.000004566 0.000001165 14 1 0.000001029 -0.000001905 0.000001053 15 1 -0.000001669 -0.000001783 -0.000001129 16 1 0.000001147 0.000004429 -0.000010470 17 1 0.000004917 -0.000002029 -0.000000389 18 1 -0.000000713 0.000007651 0.000007271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016155 RMS 0.000005232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011707 RMS 0.000002938 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00008 0.00292 0.00468 0.01499 0.01674 Eigenvalues --- 0.03565 0.03837 0.04199 0.04222 0.04333 Eigenvalues --- 0.04486 0.04701 0.04969 0.05025 0.05067 Eigenvalues --- 0.05198 0.06336 0.06376 0.06393 0.06793 Eigenvalues --- 0.06971 0.09535 0.09643 0.10002 0.10573 Eigenvalues --- 0.13135 0.15407 0.16126 0.21200 0.22661 Eigenvalues --- 0.24747 0.25249 0.28794 0.30001 0.30694 Eigenvalues --- 0.32473 0.33787 0.34078 0.34268 0.34565 Eigenvalues --- 0.34861 0.35000 0.35085 0.35200 0.35200 Eigenvalues --- 0.35235 0.35435 0.35740 Angle between quadratic step and forces= 68.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033746 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93512 0.00000 0.00000 -0.00001 -0.00001 2.93510 R2 2.90756 0.00000 0.00000 -0.00002 -0.00002 2.90753 R3 2.06908 0.00000 0.00000 0.00000 0.00000 2.06907 R4 2.06787 0.00000 0.00000 0.00001 0.00001 2.06787 R5 2.90750 0.00000 0.00000 0.00003 0.00003 2.90753 R6 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R7 2.06788 0.00000 0.00000 0.00000 0.00000 2.06787 R8 2.89228 0.00000 0.00000 0.00000 0.00000 2.89228 R9 2.07029 0.00000 0.00000 0.00001 0.00001 2.07030 R10 2.07546 0.00000 0.00000 0.00000 0.00000 2.07546 R11 2.89224 0.00001 0.00000 0.00004 0.00004 2.89228 R12 2.87527 0.00000 0.00000 -0.00001 -0.00001 2.87525 R13 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R14 2.07547 0.00000 0.00000 -0.00001 -0.00001 2.07546 R15 2.07029 0.00000 0.00000 0.00000 0.00000 2.07030 R16 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R17 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R18 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 A1 1.84107 0.00000 0.00000 0.00004 0.00004 1.84111 A2 1.92543 0.00000 0.00000 0.00001 0.00001 1.92544 A3 1.95997 0.00000 0.00000 -0.00009 -0.00009 1.95988 A4 1.92279 0.00000 0.00000 -0.00005 -0.00005 1.92275 A5 1.95384 0.00000 0.00000 0.00003 0.00003 1.95386 A6 1.86184 0.00000 0.00000 0.00006 0.00006 1.86190 A7 1.84104 0.00000 0.00000 0.00007 0.00007 1.84111 A8 1.92542 0.00000 0.00000 0.00002 0.00002 1.92544 A9 1.96004 -0.00001 0.00000 -0.00016 -0.00016 1.95988 A10 1.92265 0.00000 0.00000 0.00009 0.00009 1.92274 A11 1.95392 0.00000 0.00000 -0.00006 -0.00006 1.95387 A12 1.86187 0.00000 0.00000 0.00003 0.00003 1.86190 A13 1.82236 0.00000 0.00000 0.00011 0.00011 1.82247 A14 1.97342 0.00001 0.00000 0.00002 0.00002 1.97344 A15 1.92606 0.00000 0.00000 -0.00001 -0.00001 1.92605 A16 1.97562 0.00000 0.00000 -0.00010 -0.00010 1.97552 A17 1.89381 0.00000 0.00000 0.00001 0.00001 1.89382 A18 1.87180 0.00000 0.00000 -0.00002 -0.00002 1.87178 A19 1.77596 0.00000 0.00000 0.00015 0.00015 1.77610 A20 2.00033 0.00000 0.00000 -0.00003 -0.00003 2.00029 A21 1.88819 0.00000 0.00000 -0.00005 -0.00005 1.88815 A22 2.00029 0.00000 0.00000 0.00000 0.00000 2.00029 A23 1.88821 0.00000 0.00000 -0.00006 -0.00006 1.88815 A24 1.90341 0.00000 0.00000 -0.00001 -0.00001 1.90340 A25 1.82244 0.00000 0.00000 0.00003 0.00003 1.82247 A26 1.92608 0.00000 0.00000 -0.00003 -0.00003 1.92605 A27 1.97347 0.00000 0.00000 -0.00002 -0.00002 1.97344 A28 1.89374 0.00000 0.00000 0.00008 0.00008 1.89382 A29 1.97560 0.00000 0.00000 -0.00008 -0.00008 1.97552 A30 1.87175 0.00000 0.00000 0.00002 0.00002 1.87178 A31 1.94293 0.00000 0.00000 0.00001 0.00001 1.94293 A32 1.94295 0.00000 0.00000 -0.00001 -0.00001 1.94293 A33 1.92431 0.00000 0.00000 -0.00001 -0.00001 1.92430 A34 1.88324 0.00000 0.00000 0.00001 0.00001 1.88325 A35 1.88411 0.00000 0.00000 0.00000 0.00000 1.88411 A36 1.88410 0.00000 0.00000 0.00001 0.00001 1.88411 D1 0.00042 0.00000 0.00000 -0.00040 -0.00040 0.00002 D2 -2.07550 0.00000 0.00000 -0.00057 -0.00057 -2.07607 D3 2.13322 0.00000 0.00000 -0.00052 -0.00052 2.13271 D4 2.07654 0.00000 0.00000 -0.00043 -0.00043 2.07611 D5 0.00062 0.00000 0.00000 -0.00059 -0.00059 0.00002 D6 -2.07384 0.00000 0.00000 -0.00055 -0.00055 -2.07439 D7 -2.13226 0.00000 0.00000 -0.00041 -0.00041 -2.13267 D8 2.07501 0.00000 0.00000 -0.00057 -0.00057 2.07443 D9 0.00055 0.00000 0.00000 -0.00052 -0.00052 0.00002 D10 0.44515 -0.00001 0.00000 0.00006 0.00006 0.44521 D11 -1.58670 0.00000 0.00000 -0.00003 -0.00003 -1.58674 D12 2.60012 0.00000 0.00000 -0.00003 -0.00003 2.60009 D13 -1.63273 0.00000 0.00000 0.00005 0.00005 -1.63267 D14 2.61860 0.00000 0.00000 -0.00004 -0.00004 2.61857 D15 0.52224 0.00000 0.00000 -0.00003 -0.00003 0.52221 D16 2.58177 -0.00001 0.00000 -0.00001 -0.00001 2.58176 D17 0.54991 0.00000 0.00000 -0.00010 -0.00010 0.54981 D18 -1.54645 0.00000 0.00000 -0.00009 -0.00009 -1.54654 D19 -0.44583 0.00000 0.00000 0.00059 0.00059 -0.44524 D20 -2.60074 0.00000 0.00000 0.00063 0.00063 -2.60011 D21 1.58606 0.00000 0.00000 0.00065 0.00065 1.58671 D22 1.63193 0.00000 0.00000 0.00071 0.00071 1.63264 D23 -0.52298 0.00000 0.00000 0.00075 0.00075 -0.52224 D24 -2.61937 0.00000 0.00000 0.00077 0.00077 -2.61860 D25 -2.58256 0.00001 0.00000 0.00077 0.00077 -2.58179 D26 1.54571 0.00001 0.00000 0.00081 0.00081 1.54651 D27 -0.55068 0.00000 0.00000 0.00083 0.00083 -0.54985 D28 0.71844 -0.00001 0.00000 -0.00055 -0.00055 0.71790 D29 2.88742 0.00000 0.00000 -0.00046 -0.00046 2.88696 D30 -1.26814 0.00000 0.00000 -0.00053 -0.00053 -1.26867 D31 2.87194 0.00000 0.00000 -0.00051 -0.00051 2.87143 D32 -1.24227 0.00000 0.00000 -0.00042 -0.00042 -1.24269 D33 0.88535 0.00000 0.00000 -0.00049 -0.00049 0.88486 D34 -1.33571 0.00000 0.00000 -0.00059 -0.00059 -1.33631 D35 0.83327 0.00000 0.00000 -0.00051 -0.00051 0.83276 D36 2.96089 0.00000 0.00000 -0.00058 -0.00058 2.96031 D37 -0.71818 0.00001 0.00000 0.00029 0.00029 -0.71789 D38 1.33601 0.00000 0.00000 0.00031 0.00031 1.33632 D39 -2.87176 0.00000 0.00000 0.00034 0.00034 -2.87142 D40 -2.88718 0.00000 0.00000 0.00023 0.00023 -2.88695 D41 -0.83300 0.00000 0.00000 0.00025 0.00025 -0.83275 D42 1.24242 0.00000 0.00000 0.00028 0.00028 1.24270 D43 1.26839 0.00000 0.00000 0.00029 0.00029 1.26868 D44 -2.96060 0.00000 0.00000 0.00030 0.00030 -2.96030 D45 -0.88519 0.00000 0.00000 0.00034 0.00034 -0.88485 D46 1.06833 0.00000 0.00000 -0.00012 -0.00012 1.06821 D47 -3.11284 0.00000 0.00000 -0.00012 -0.00012 -3.11296 D48 -1.02225 0.00000 0.00000 -0.00012 -0.00012 -1.02238 D49 3.11291 0.00000 0.00000 0.00005 0.00005 3.11296 D50 -1.06826 0.00000 0.00000 0.00005 0.00005 -1.06821 D51 1.02233 0.00000 0.00000 0.00005 0.00005 1.02238 D52 -1.05097 0.00000 0.00000 -0.00003 -0.00003 -1.05101 D53 1.05104 0.00000 0.00000 -0.00003 -0.00003 1.05101 D54 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001481 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.811958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5386 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5386 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0949 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0943 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5305 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5305 -DE/DX = 0.0 ! ! R12 R(4,8) 1.5215 -DE/DX = 0.0 ! ! R13 R(4,12) 1.1005 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0983 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0948 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0948 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4856 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.3192 -DE/DX = 0.0 ! ! A3 A(2,1,18) 112.2978 -DE/DX = 0.0 ! ! A4 A(5,1,17) 110.1678 -DE/DX = 0.0 ! ! A5 A(5,1,18) 111.9466 -DE/DX = 0.0 ! ! A6 A(17,1,18) 106.6756 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.4836 -DE/DX = 0.0 ! ! A8 A(1,2,15) 110.3182 -DE/DX = 0.0 ! ! A9 A(1,2,16) 112.3019 -DE/DX = 0.0 ! ! A10 A(3,2,15) 110.1597 -DE/DX = 0.0 ! ! A11 A(3,2,16) 111.9516 -DE/DX = 0.0 ! ! A12 A(15,2,16) 106.6773 -DE/DX = 0.0 ! ! A13 A(2,3,4) 104.4135 -DE/DX = 0.0 ! ! A14 A(2,3,13) 113.0689 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.3551 -DE/DX = 0.0 ! ! A16 A(4,3,13) 113.195 -DE/DX = 0.0 ! ! A17 A(4,3,14) 108.5074 -DE/DX = 0.0 ! ! A18 A(13,3,14) 107.2464 -DE/DX = 0.0 ! ! A19 A(3,4,5) 101.7547 -DE/DX = 0.0 ! ! A20 A(3,4,8) 114.6103 -DE/DX = 0.0 ! ! A21 A(3,4,12) 108.1855 -DE/DX = 0.0 ! ! A22 A(5,4,8) 114.6082 -DE/DX = 0.0 ! ! A23 A(5,4,12) 108.1863 -DE/DX = 0.0 ! ! A24 A(8,4,12) 109.0575 -DE/DX = 0.0 ! ! A25 A(1,5,4) 104.4181 -DE/DX = 0.0 ! ! A26 A(1,5,6) 110.3561 -DE/DX = 0.0 ! ! A27 A(1,5,7) 113.0713 -DE/DX = 0.0 ! ! A28 A(4,5,6) 108.5034 -DE/DX = 0.0 ! ! A29 A(4,5,7) 113.1937 -DE/DX = 0.0 ! ! A30 A(6,5,7) 107.2436 -DE/DX = 0.0 ! ! A31 A(4,8,9) 111.3216 -DE/DX = 0.0 ! ! A32 A(4,8,10) 111.3228 -DE/DX = 0.0 ! ! A33 A(4,8,11) 110.2548 -DE/DX = 0.0 ! ! A34 A(9,8,10) 107.902 -DE/DX = 0.0 ! ! A35 A(9,8,11) 107.9514 -DE/DX = 0.0 ! ! A36 A(10,8,11) 107.951 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.024 -DE/DX = 0.0 ! ! D2 D(5,1,2,15) -118.9175 -DE/DX = 0.0 ! ! D3 D(5,1,2,16) 122.2247 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) 118.9769 -DE/DX = 0.0 ! ! D5 D(17,1,2,15) 0.0354 -DE/DX = 0.0 ! ! D6 D(17,1,2,16) -118.8224 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) -122.1694 -DE/DX = 0.0 ! ! D8 D(18,1,2,15) 118.8891 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 0.0313 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 25.5053 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -90.9115 -DE/DX = 0.0 ! ! D12 D(2,1,5,7) 148.9758 -DE/DX = 0.0 ! ! D13 D(17,1,5,4) -93.5483 -DE/DX = 0.0 ! ! D14 D(17,1,5,6) 150.0349 -DE/DX = 0.0 ! ! D15 D(17,1,5,7) 29.9222 -DE/DX = 0.0 ! ! D16 D(18,1,5,4) 147.9245 -DE/DX = 0.0 ! ! D17 D(18,1,5,6) 31.5077 -DE/DX = 0.0 ! ! D18 D(18,1,5,7) -88.605 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -25.544 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -149.0116 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 90.8744 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 93.5029 -DE/DX = 0.0 ! ! D23 D(15,2,3,13) -29.9647 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -150.0787 -DE/DX = 0.0 ! ! D25 D(16,2,3,4) -147.9699 -DE/DX = 0.0 ! ! D26 D(16,2,3,13) 88.5625 -DE/DX = 0.0 ! ! D27 D(16,2,3,14) -31.5515 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 41.1639 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 165.4372 -DE/DX = 0.0 ! ! D30 D(2,3,4,12) -72.6591 -DE/DX = 0.0 ! ! D31 D(13,3,4,5) 164.5499 -DE/DX = 0.0 ! ! D32 D(13,3,4,8) -71.1768 -DE/DX = 0.0 ! ! D33 D(13,3,4,12) 50.7269 -DE/DX = 0.0 ! ! D34 D(14,3,4,5) -76.5307 -DE/DX = 0.0 ! ! D35 D(14,3,4,8) 47.7426 -DE/DX = 0.0 ! ! D36 D(14,3,4,12) 169.6463 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) -41.1487 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 76.5476 -DE/DX = 0.0 ! ! D39 D(3,4,5,7) -164.5399 -DE/DX = 0.0 ! ! D40 D(8,4,5,1) -165.4234 -DE/DX = 0.0 ! ! D41 D(8,4,5,6) -47.7271 -DE/DX = 0.0 ! ! D42 D(8,4,5,7) 71.1853 -DE/DX = 0.0 ! ! D43 D(12,4,5,1) 72.6736 -DE/DX = 0.0 ! ! D44 D(12,4,5,6) -169.6301 -DE/DX = 0.0 ! ! D45 D(12,4,5,7) -50.7176 -DE/DX = 0.0 ! ! D46 D(3,4,8,9) 61.211 -DE/DX = 0.0 ! ! D47 D(3,4,8,10) -178.3527 -DE/DX = 0.0 ! ! D48 D(3,4,8,11) -58.5707 -DE/DX = 0.0 ! ! D49 D(5,4,8,9) 178.3567 -DE/DX = 0.0 ! ! D50 D(5,4,8,10) -61.207 -DE/DX = 0.0 ! ! D51 D(5,4,8,11) 58.575 -DE/DX = 0.0 ! ! D52 D(12,4,8,9) -60.2163 -DE/DX = 0.0 ! ! D53 D(12,4,8,10) 60.22 -DE/DX = 0.0 ! ! D54 D(12,4,8,11) -179.9981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C6H12\ZDANOVSKAIA\06-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d ) Freq\\Methylcyclopentane (C6H12)\\0,1\C,-0.0077005405,-0.0432415281, -0.0065565675\C,-0.0022713705,0.0277757171,1.5450057002\C,1.480646342, -0.0145481551,1.952929267\C,2.17381455,-0.7366608663,0.7950923035\C,1. 4723329515,-0.123749677,-0.4192871286\H,1.8781472385,0.8833200719,-0.5 847160753\H,1.6304174394,-0.693165779,-1.3417889447\C,3.6897041486,-0. 6063209356,0.783742096\H,4.1329497233,-1.0357131663,1.688039395\H,4.12 67234581,-1.1170605363,-0.0804109583\H,3.9792957101,0.4492041633,0.734 16503\H,1.9051724656,-1.8027382484,0.8451161521\H,1.6454985224,-0.4967 471524,2.9227436933\H,1.8870209164,1.0034417493,2.0221657011\H,-0.5343 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File lengths (MBytes): RWF= 1236 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 17:17:55 2019.