Entering Link 1 = C:\G09W\l1.exe PID= 3328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_6_OPT_SL2010. chk -------------------------------- # opt hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.46001 0.61748 -1.01248 C -0.46001 -0.61748 -1.01248 C -1.34886 -0.59543 0.24492 C -1.87681 0.574 0.6811 C 2.67039 0.87876 0.1456 C 1.34886 0.59543 0.24492 H 1.07759 0.60216 -1.88614 H -1.07759 -0.60216 -1.88614 H -1.54959 -1.50344 0.77419 H -2.49439 0.58932 1.55475 H 3.28796 0.86344 1.01926 H 0.92302 0.35642 1.19699 H 3.09622 1.11778 -0.80646 H -1.67608 1.48201 0.15183 H 0.13589 -1.50619 -1.01248 H -0.13589 1.50619 -1.01248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 60.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 135.62 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -44.38 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 15.62 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -164.38 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -104.38 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 75.62 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 39.95 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -140.05 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -80.05 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 99.95 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 159.95 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -20.05 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460015 0.617484 -1.012484 2 6 0 -0.460015 -0.617484 -1.012484 3 6 0 -1.348861 -0.595434 0.244921 4 6 0 -1.876812 0.574004 0.681097 5 6 0 2.670387 0.878756 0.145603 6 6 0 1.348861 0.595434 0.244921 7 1 0 1.077589 0.602163 -1.886135 8 1 0 -1.077589 -0.602163 -1.886135 9 1 0 -1.549591 -1.503444 0.774188 10 1 0 -2.494388 0.589324 1.554747 11 1 0 3.287961 0.863437 1.019255 12 1 0 0.923023 0.356416 1.196988 13 1 0 3.096225 1.117776 -0.806464 14 1 0 -1.676083 1.482014 0.151829 15 1 0 0.135894 -1.506187 -1.012484 16 1 0 -0.135894 1.506187 -1.012484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.886324 2.509019 1.355200 0.000000 5 C 2.509019 3.657775 4.282225 4.588752 0.000000 6 C 1.540000 2.514809 2.948875 3.255100 1.355200 7 H 1.070000 2.148263 3.444314 3.914073 2.596434 8 H 2.148263 1.070000 2.148263 2.934759 4.513138 9 H 3.424770 2.272510 1.070000 2.105120 4.886534 10 H 3.914073 3.490808 2.105120 1.070000 5.361377 11 H 3.490808 4.513138 4.922196 5.183918 1.070000 12 H 2.272510 2.782632 2.640815 2.855269 2.105120 13 H 2.691159 3.962374 4.878451 5.219159 1.070000 14 H 2.581850 2.691159 2.105120 1.070000 4.388139 15 H 2.148263 1.070000 2.148263 3.353565 3.667803 16 H 1.070000 2.148263 2.732977 2.601534 3.100008 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 3.444314 2.468846 0.000000 9 H 3.617518 4.291035 2.848230 0.000000 10 H 4.060326 4.959724 3.907254 2.425200 0.000000 11 H 2.105120 3.659959 5.444935 5.391113 5.813558 12 H 1.070000 3.096762 3.798286 3.122764 3.443971 13 H 2.105120 2.346580 4.641617 5.563529 6.091760 14 H 3.153566 3.536969 2.975784 3.052261 1.853294 15 H 2.732977 2.468846 1.747303 2.456229 4.230866 16 H 2.148263 1.747303 2.468846 3.774734 3.604693 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 5.077086 3.019053 4.881180 0.000000 15 H 4.436058 2.995101 3.961210 3.683508 0.000000 16 H 4.032849 2.706482 3.261886 1.930904 3.024610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454165 0.652211 0.614112 2 6 0 -0.722555 1.140959 -0.250790 3 6 0 -1.663362 -0.040366 -0.552371 4 6 0 -1.936513 -0.952380 0.412091 5 6 0 2.584457 -0.419725 -0.165623 6 6 0 1.229586 -0.440851 -0.144532 7 1 0 1.107843 1.473002 0.823652 8 1 0 -1.261321 1.900424 0.276320 9 1 0 -2.101373 -0.141076 -1.523403 10 1 0 -2.590192 -1.773170 0.202551 11 1 0 3.123223 -1.179191 -0.692731 12 1 0 0.698611 -1.216995 -0.654988 13 1 0 3.115431 0.356419 0.344835 14 1 0 -1.498504 -0.851669 1.383124 15 1 0 -0.347702 1.541871 -1.169297 16 1 0 0.079313 0.251299 1.532619 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9519225 2.0781635 1.8504895 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5175307400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677324234 A.U. after 12 cycles Convg = 0.5708D-08 -V/T = 2.0023 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17920 -11.17129 -11.16615 -11.16531 -11.16086 Alpha occ. eigenvalues -- -11.15503 -1.09915 -1.03405 -0.96680 -0.86858 Alpha occ. eigenvalues -- -0.76837 -0.73799 -0.66795 -0.62109 -0.60908 Alpha occ. eigenvalues -- -0.58468 -0.55896 -0.52142 -0.49908 -0.47820 Alpha occ. eigenvalues -- -0.46615 -0.35769 -0.34489 Alpha virt. eigenvalues -- 0.17023 0.19106 0.28021 0.29152 0.31212 Alpha virt. eigenvalues -- 0.31507 0.33749 0.36910 0.37297 0.38831 Alpha virt. eigenvalues -- 0.39225 0.41209 0.43654 0.50055 0.51260 Alpha virt. eigenvalues -- 0.57681 0.58298 0.87270 0.90101 0.93966 Alpha virt. eigenvalues -- 0.96685 0.98974 1.00415 1.01997 1.04931 Alpha virt. eigenvalues -- 1.06754 1.09051 1.10280 1.11918 1.16030 Alpha virt. eigenvalues -- 1.16380 1.19396 1.31805 1.33290 1.34303 Alpha virt. eigenvalues -- 1.36818 1.38968 1.39542 1.41631 1.44048 Alpha virt. eigenvalues -- 1.46007 1.52845 1.57541 1.65385 1.66946 Alpha virt. eigenvalues -- 1.75772 1.82375 2.02459 2.06721 2.28258 Alpha virt. eigenvalues -- 2.49998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443274 0.252826 -0.083674 -0.013083 -0.084508 0.280329 2 C 0.252826 5.454787 0.270325 -0.088948 0.001902 -0.093812 3 C -0.083674 0.270325 5.316410 0.526524 0.000344 -0.008244 4 C -0.013083 -0.088948 0.526524 5.246041 0.000131 -0.002392 5 C -0.084508 0.001902 0.000344 0.000131 5.219469 0.532889 6 C 0.280329 -0.093812 -0.008244 -0.002392 0.532889 5.306753 7 H 0.394459 -0.039898 0.004012 0.000139 0.000980 -0.044964 8 H -0.041695 0.387399 -0.043088 -0.000837 -0.000036 0.003998 9 H 0.001905 -0.029947 0.403182 -0.040151 0.000001 -0.000010 10 H 0.000131 0.002414 -0.049165 0.394906 0.000001 -0.000039 11 H 0.002703 -0.000079 0.000001 0.000001 0.394532 -0.051792 12 H -0.030175 -0.002949 0.004633 0.002622 -0.037121 0.393730 13 H -0.001554 0.000025 -0.000006 -0.000002 0.399464 -0.053849 14 H -0.001476 -0.001945 -0.054131 0.399289 0.000001 0.000195 15 H -0.041600 0.384568 -0.044673 0.003110 0.000403 0.000386 16 H 0.383412 -0.047122 -0.003383 -0.000817 -0.000351 -0.048803 7 8 9 10 11 12 1 C 0.394459 -0.041695 0.001905 0.000131 0.002703 -0.030175 2 C -0.039898 0.387399 -0.029947 0.002414 -0.000079 -0.002949 3 C 0.004012 -0.043088 0.403182 -0.049165 0.000001 0.004633 4 C 0.000139 -0.000837 -0.040151 0.394906 0.000001 0.002622 5 C 0.000980 -0.000036 0.000001 0.000001 0.394532 -0.037121 6 C -0.044964 0.003998 -0.000010 -0.000039 -0.051792 0.393730 7 H 0.482627 -0.000941 -0.000027 0.000000 0.000085 0.001600 8 H -0.000941 0.482874 0.000914 -0.000054 0.000001 0.000049 9 H -0.000027 0.000914 0.439035 -0.001446 0.000000 -0.000102 10 H 0.000000 -0.000054 -0.001446 0.457930 0.000000 0.000049 11 H 0.000085 0.000001 0.000000 0.000000 0.467234 -0.001128 12 H 0.001600 0.000049 -0.000102 0.000049 -0.001128 0.424060 13 H 0.001911 -0.000001 0.000000 0.000000 -0.019222 0.001858 14 H 0.000041 0.000282 0.001873 -0.018380 0.000000 -0.000022 15 H -0.001777 -0.022414 -0.001870 -0.000041 -0.000006 0.000207 16 H -0.022738 -0.001260 -0.000014 0.000010 -0.000066 0.000565 13 14 15 16 1 C -0.001554 -0.001476 -0.041600 0.383412 2 C 0.000025 -0.001945 0.384568 -0.047122 3 C -0.000006 -0.054131 -0.044673 -0.003383 4 C -0.000002 0.399289 0.003110 -0.000817 5 C 0.399464 0.000001 0.000403 -0.000351 6 C -0.053849 0.000195 0.000386 -0.048803 7 H 0.001911 0.000041 -0.001777 -0.022738 8 H -0.000001 0.000282 -0.022414 -0.001260 9 H 0.000000 0.001873 -0.001870 -0.000014 10 H 0.000000 -0.018380 -0.000041 0.000010 11 H -0.019222 0.000000 -0.000006 -0.000066 12 H 0.001858 -0.000022 0.000207 0.000565 13 H 0.467910 0.000000 0.000023 0.000170 14 H 0.000000 0.458737 0.000043 0.002193 15 H 0.000023 0.000043 0.495101 0.003326 16 H 0.000170 0.002193 0.003326 0.507279 Mulliken atomic charges: 1 1 C -0.461273 2 C -0.449546 3 C -0.239067 4 C -0.426535 5 C -0.428102 6 C -0.214375 7 H 0.224493 8 H 0.234810 9 H 0.226658 10 H 0.213686 11 H 0.207738 12 H 0.242123 13 H 0.203273 14 H 0.213300 15 H 0.225216 16 H 0.227600 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009180 2 C 0.010480 3 C -0.012409 4 C 0.000451 5 C -0.017091 6 C 0.027748 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 721.0337 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2811 Y= 0.3067 Z= -0.0625 Tot= 0.4206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1121 YY= -38.2176 ZZ= -38.5107 XY= 1.3174 XZ= 0.8775 YZ= 1.0823 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1653 YY= 0.7292 ZZ= 0.4361 XY= 1.3174 XZ= 0.8775 YZ= 1.0823 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2779 YYY= 1.0823 ZZZ= 0.1050 XYY= -1.5054 XXY= -2.8641 XXZ= -3.0849 XZZ= -4.4458 YZZ= -0.0615 YYZ= -0.7147 XYZ= 3.2517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.1057 YYYY= -196.2774 ZZZZ= -107.0037 XXXY= 11.3023 XXXZ= 8.5214 YYYX= 4.5544 YYYZ= 4.3916 ZZZX= 4.0147 ZZZY= -0.8560 XXYY= -137.5165 XXZZ= -134.7191 YYZZ= -50.9708 XXYZ= 9.8117 YYXZ= -3.8177 ZZXY= 0.6651 N-N= 2.205175307400D+02 E-N=-9.791739436456D+02 KE= 2.311481285997D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006901474 -0.014118440 0.024694442 2 6 -0.006943335 0.005700648 0.021684670 3 6 -0.016468913 0.048817293 0.000729252 4 6 0.013814955 -0.050204268 -0.011148017 5 6 -0.051328008 -0.012657106 0.009656863 6 6 0.051649507 0.016196699 -0.025418456 7 1 0.005742737 0.002887846 -0.007278573 8 1 -0.006293570 -0.003448098 -0.009300084 9 1 0.000337767 -0.003456690 -0.000796108 10 1 -0.002124000 0.004769358 0.000730067 11 1 0.005358331 0.001269711 -0.001122840 12 1 -0.003999796 0.000430646 -0.001871069 13 1 0.005651949 0.001036566 0.000349648 14 1 -0.005224109 0.002970740 0.005574578 15 1 0.005085112 -0.007863498 -0.002442246 16 1 -0.002160101 0.007668594 -0.004042127 ------------------------------------------------------------------- Cartesian Forces: Max 0.051649507 RMS 0.017053937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042130945 RMS 0.010866878 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.68867179D-02 EMin= 2.36823087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.22195722 RMS(Int)= 0.01058625 Iteration 2 RMS(Cart)= 0.01674030 RMS(Int)= 0.00070443 Iteration 3 RMS(Cart)= 0.00016476 RMS(Int)= 0.00069296 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00069296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01282 0.00000 0.04108 0.04108 2.95126 R2 2.91018 -0.01089 0.00000 -0.03488 -0.03488 2.87529 R3 2.02201 0.00922 0.00000 0.02309 0.02309 2.04509 R4 2.02201 0.00757 0.00000 0.01897 0.01897 2.04098 R5 2.91018 0.00161 0.00000 0.00516 0.00516 2.91534 R6 2.02201 0.01118 0.00000 0.02800 0.02800 2.05001 R7 2.02201 0.00936 0.00000 0.02346 0.02346 2.04546 R8 2.56096 -0.04072 0.00000 -0.07192 -0.07192 2.48903 R9 2.02201 0.00248 0.00000 0.00620 0.00620 2.02821 R10 2.02201 0.00189 0.00000 0.00474 0.00474 2.02674 R11 2.02201 -0.00122 0.00000 -0.00305 -0.00305 2.01896 R12 2.56096 -0.04213 0.00000 -0.07441 -0.07441 2.48654 R13 2.02201 0.00216 0.00000 0.00541 0.00541 2.02741 R14 2.02201 0.00217 0.00000 0.00544 0.00544 2.02744 R15 2.02201 -0.00017 0.00000 -0.00042 -0.00042 2.02158 A1 1.91063 0.01460 0.00000 0.06805 0.06720 1.97784 A2 1.91063 -0.00312 0.00000 -0.01693 -0.01605 1.89458 A3 1.91063 -0.00204 0.00000 0.01133 0.00965 1.92028 A4 1.91063 -0.00690 0.00000 -0.04363 -0.04323 1.86740 A5 1.91063 -0.00220 0.00000 0.01204 0.01006 1.92069 A6 1.91063 -0.00035 0.00000 -0.03086 -0.03099 1.87964 A7 1.91063 0.03394 0.00000 0.15079 0.14990 2.06053 A8 1.91063 -0.00543 0.00000 -0.00467 -0.00566 1.90497 A9 1.91063 -0.01144 0.00000 -0.04898 -0.04962 1.86102 A10 1.91063 -0.01194 0.00000 -0.04320 -0.04589 1.86475 A11 1.91063 -0.00794 0.00000 -0.02172 -0.02157 1.88906 A12 1.91063 0.00281 0.00000 -0.03222 -0.03414 1.87650 A13 2.09440 0.02976 0.00000 0.12052 0.12009 2.21448 A14 2.09440 -0.01737 0.00000 -0.07358 -0.07401 2.02039 A15 2.09440 -0.01239 0.00000 -0.04694 -0.04739 2.04701 A16 2.09440 0.00114 0.00000 0.00610 0.00605 2.10044 A17 2.09440 0.00760 0.00000 0.04068 0.04063 2.13503 A18 2.09440 -0.00874 0.00000 -0.04678 -0.04683 2.04756 A19 2.09440 0.00340 0.00000 0.01820 0.01820 2.11260 A20 2.09440 0.00369 0.00000 0.01974 0.01974 2.11414 A21 2.09440 -0.00709 0.00000 -0.03795 -0.03795 2.05645 A22 2.09440 0.01336 0.00000 0.05412 0.05412 2.14852 A23 2.09440 -0.01107 0.00000 -0.05054 -0.05054 2.04386 A24 2.09440 -0.00229 0.00000 -0.00359 -0.00359 2.09081 D1 1.04720 0.00339 0.00000 0.05690 0.05622 1.10341 D2 -3.14159 0.00622 0.00000 0.09347 0.09432 -3.04727 D3 -1.04720 -0.00067 0.00000 0.02116 0.02207 -1.02513 D4 -3.14159 0.00197 0.00000 0.03477 0.03373 -3.10786 D5 -1.04720 0.00480 0.00000 0.07134 0.07184 -0.97536 D6 1.04720 -0.00209 0.00000 -0.00097 -0.00041 1.04678 D7 -1.04720 -0.00162 0.00000 -0.00646 -0.00787 -1.05507 D8 1.04720 0.00122 0.00000 0.03011 0.03024 1.07743 D9 -3.14159 -0.00567 0.00000 -0.04220 -0.04201 3.09958 D10 2.36702 -0.00196 0.00000 -0.04197 -0.04264 2.32437 D11 -0.77458 -0.00195 0.00000 -0.04173 -0.04241 -0.81699 D12 0.27262 -0.00285 0.00000 -0.03619 -0.03578 0.23684 D13 -2.86897 -0.00285 0.00000 -0.03596 -0.03555 -2.90452 D14 -1.82177 0.00314 0.00000 0.02095 0.02122 -1.80056 D15 1.31982 0.00315 0.00000 0.02119 0.02145 1.34127 D16 0.69726 0.00421 0.00000 0.09191 0.09092 0.78818 D17 -2.44433 0.00198 0.00000 0.03479 0.03411 -2.41022 D18 -1.39714 -0.00262 0.00000 0.03175 0.03251 -1.36462 D19 1.74446 -0.00485 0.00000 -0.02538 -0.02430 1.72016 D20 2.79165 0.00612 0.00000 0.11096 0.11072 2.90237 D21 -0.34994 0.00389 0.00000 0.05384 0.05391 -0.29603 D22 3.14159 -0.00162 0.00000 -0.03790 -0.03812 3.10347 D23 0.00000 -0.00059 0.00000 -0.01880 -0.01903 -0.01903 D24 0.00000 0.00061 0.00000 0.01922 0.01945 0.01944 D25 -3.14159 0.00164 0.00000 0.03832 0.03854 -3.10305 D26 3.14159 0.00000 0.00000 0.00003 0.00004 -3.14156 D27 0.00000 -0.00001 0.00000 -0.00020 -0.00020 -0.00020 D28 0.00000 -0.00004 0.00000 -0.00069 -0.00068 -0.00068 D29 -3.14159 -0.00005 0.00000 -0.00092 -0.00092 3.14067 Item Value Threshold Converged? Maximum Force 0.042131 0.000450 NO RMS Force 0.010867 0.000300 NO Maximum Displacement 0.769276 0.001800 NO RMS Displacement 0.216969 0.001200 NO Predicted change in Energy=-1.540846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566520 0.649486 -0.983957 2 6 0 -0.460362 -0.525209 -0.915870 3 6 0 -1.463740 -0.544971 0.255820 4 6 0 -2.165013 0.471812 0.713233 5 6 0 2.825718 0.835081 0.062366 6 6 0 1.525971 0.680023 0.196554 7 1 0 1.166886 0.530695 -1.876506 8 1 0 -1.044265 -0.540805 -1.830004 9 1 0 -1.636215 -1.503841 0.706106 10 1 0 -2.862129 0.331737 1.516151 11 1 0 3.472213 0.851653 0.918403 12 1 0 1.101927 0.568086 1.172298 13 1 0 3.273779 0.948373 -0.905864 14 1 0 -2.083166 1.453946 0.300723 15 1 0 0.117253 -1.440017 -0.882626 16 1 0 0.045344 1.592235 -1.061949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561739 0.000000 3 C 2.661904 1.542730 0.000000 4 C 3.220760 2.560052 1.317140 0.000000 5 C 2.496640 3.688584 4.510146 5.046086 0.000000 6 C 1.521540 2.575964 3.231485 3.732784 1.315823 7 H 1.082217 2.164645 3.553036 4.220399 2.569747 8 H 2.174216 1.084816 2.127590 2.957959 4.522266 9 H 3.513570 2.229610 1.073283 2.045209 5.078760 10 H 4.255248 3.523857 2.076666 1.072506 5.892236 11 H 3.478922 4.552521 5.172350 5.653732 1.072860 12 H 2.223223 2.827806 2.943039 3.300441 2.067532 13 H 2.724828 4.014393 5.101341 5.694651 1.072877 14 H 3.052605 2.833840 2.093174 1.068388 4.953479 15 H 2.139657 1.082412 2.143992 3.377956 3.661265 16 H 1.080038 2.181890 2.929420 3.048327 3.093194 6 7 8 9 10 6 C 0.000000 7 H 2.109222 0.000000 8 H 3.493346 2.457532 0.000000 9 H 3.876639 4.320486 2.776634 0.000000 10 H 4.595439 5.270926 3.906752 2.351251 0.000000 11 H 2.082877 3.637177 5.467289 5.629339 6.383690 12 H 1.069776 3.049725 3.853517 3.465204 3.985955 13 H 2.083787 2.357032 4.660171 5.720127 6.625388 14 H 3.692653 4.019398 3.098120 3.018709 1.828497 15 H 2.764721 2.444019 1.747921 2.367022 4.215442 16 H 2.146676 1.745917 2.515356 3.941998 4.085200 11 12 13 14 15 11 H 0.000000 12 H 2.400651 0.000000 13 H 1.837574 3.029904 0.000000 14 H 5.621968 3.418949 5.514374 0.000000 15 H 4.444233 3.037231 3.958359 3.823242 0.000000 16 H 4.026622 2.675278 3.295712 2.531117 3.038400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577383 0.611755 0.591607 2 6 0 -0.665203 1.049439 -0.247109 3 6 0 -1.765846 0.001979 -0.514368 4 6 0 -2.292291 -0.831873 0.358790 5 6 0 2.710000 -0.436600 -0.173971 6 6 0 1.398735 -0.482212 -0.074501 7 1 0 1.229248 1.467008 0.713299 8 1 0 -1.144609 1.891780 0.240188 9 1 0 -2.171398 -0.005338 -1.508053 10 1 0 -3.081124 -1.496752 0.065624 11 1 0 3.256493 -1.227116 -0.650897 12 1 0 0.864112 -1.318311 -0.473922 13 1 0 3.267538 0.391891 0.218226 14 1 0 -1.974238 -0.867786 1.378106 15 1 0 -0.288649 1.395987 -1.200905 16 1 0 0.265958 0.293701 1.575649 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7921708 1.7772489 1.6292045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1180647355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686216038 A.U. after 13 cycles Convg = 0.2762D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002093016 -0.004236098 0.009440453 2 6 -0.001330796 -0.000504971 0.007100741 3 6 0.007512634 0.004827267 -0.004608053 4 6 0.003183535 -0.003698107 -0.002795736 5 6 -0.002579955 -0.001209670 0.002182547 6 6 -0.003685754 -0.001050480 -0.006155347 7 1 -0.003097438 0.000051053 -0.004010710 8 1 0.002037609 0.000070803 -0.002597537 9 1 0.003184094 -0.003235952 -0.000660914 10 1 -0.001083398 0.002263731 0.000228755 11 1 0.002173059 0.000757569 -0.001364188 12 1 -0.003716184 0.000198825 0.002742431 13 1 0.003182059 0.000021219 0.000124699 14 1 0.000431967 0.004820376 0.000229227 15 1 -0.001415840 -0.002203094 -0.000724465 16 1 -0.002702576 0.003127532 0.000868099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009440453 RMS 0.003270152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017180093 RMS 0.004064825 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.89D-03 DEPred=-1.54D-02 R= 5.77D-01 SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0454D-01 1.1414D+00 Trust test= 5.77D-01 RLast= 3.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00247 0.01245 0.01258 Eigenvalues --- 0.02680 0.02681 0.02681 0.02687 0.03439 Eigenvalues --- 0.03971 0.05273 0.05406 0.09388 0.10055 Eigenvalues --- 0.12844 0.13393 0.15069 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.21091 0.22000 Eigenvalues --- 0.22024 0.25813 0.28155 0.28519 0.33932 Eigenvalues --- 0.36444 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38100 Eigenvalues --- 0.53222 0.54107 RFO step: Lambda=-3.29023530D-03 EMin= 2.36429462D-03 Quartic linear search produced a step of -0.22583. Iteration 1 RMS(Cart)= 0.13525101 RMS(Int)= 0.00429910 Iteration 2 RMS(Cart)= 0.00710750 RMS(Int)= 0.00018548 Iteration 3 RMS(Cart)= 0.00002490 RMS(Int)= 0.00018462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95126 -0.01016 -0.00928 -0.01256 -0.02183 2.92943 R2 2.87529 -0.00486 0.00788 -0.02566 -0.01778 2.85752 R3 2.04509 0.00158 -0.00521 0.01174 0.00653 2.05162 R4 2.04098 0.00397 -0.00428 0.01517 0.01089 2.05186 R5 2.91534 -0.01444 -0.00117 -0.03704 -0.03821 2.87713 R6 2.05001 0.00109 -0.00632 0.01253 0.00620 2.05621 R7 2.04546 0.00108 -0.00530 0.01085 0.00555 2.05101 R8 2.48903 0.00045 0.01624 -0.02621 -0.00996 2.47907 R9 2.02821 0.00210 -0.00140 0.00662 0.00522 2.03343 R10 2.02674 0.00058 -0.00107 0.00294 0.00187 2.02861 R11 2.01896 0.00438 0.00069 0.00793 0.00862 2.02758 R12 2.48654 0.00259 0.01680 -0.02407 -0.00727 2.47928 R13 2.02741 0.00023 -0.00122 0.00246 0.00124 2.02866 R14 2.02744 0.00122 -0.00123 0.00451 0.00329 2.03073 R15 2.02158 0.00395 0.00010 0.00802 0.00812 2.02970 A1 1.97784 -0.00622 -0.01518 -0.00025 -0.01536 1.96247 A2 1.89458 -0.00108 0.00362 -0.00965 -0.00613 1.88845 A3 1.92028 0.00176 -0.00218 -0.00613 -0.00818 1.91210 A4 1.86740 0.00579 0.00976 0.02967 0.03939 1.90679 A5 1.92069 0.00092 -0.00227 -0.00675 -0.00885 1.91184 A6 1.87964 -0.00089 0.00700 -0.00636 0.00062 1.88026 A7 2.06053 -0.01718 -0.03385 -0.01111 -0.04480 2.01574 A8 1.90497 0.00190 0.00128 -0.00999 -0.00857 1.89640 A9 1.86102 0.00738 0.01121 0.01609 0.02762 1.88864 A10 1.86475 0.00786 0.01036 0.00889 0.01936 1.88411 A11 1.88906 0.00367 0.00487 0.00358 0.00869 1.89775 A12 1.87650 -0.00294 0.00771 -0.00776 0.00028 1.87677 A13 2.21448 -0.00649 -0.02712 0.02036 -0.00720 2.20728 A14 2.02039 -0.00068 0.01671 -0.03248 -0.01620 2.00419 A15 2.04701 0.00721 0.01070 0.01443 0.02469 2.07170 A16 2.10044 0.00233 -0.00137 0.01327 0.01178 2.11222 A17 2.13503 0.00031 -0.00918 0.01540 0.00609 2.14112 A18 2.04756 -0.00263 0.01058 -0.02823 -0.01778 2.02978 A19 2.11260 0.00158 -0.00411 0.01369 0.00958 2.12217 A20 2.11414 0.00217 -0.00446 0.01703 0.01257 2.12671 A21 2.05645 -0.00375 0.00857 -0.03072 -0.02215 2.03430 A22 2.14852 0.00401 -0.01222 0.03301 0.02078 2.16929 A23 2.04386 -0.00429 0.01141 -0.03533 -0.02392 2.01994 A24 2.09081 0.00028 0.00081 0.00233 0.00313 2.09394 D1 1.10341 -0.00165 -0.01270 -0.03687 -0.04961 1.05380 D2 -3.04727 -0.00218 -0.02130 -0.04157 -0.06285 -3.11012 D3 -1.02513 -0.00075 -0.00498 -0.04711 -0.05217 -1.07729 D4 -3.10786 0.00102 -0.00762 -0.00638 -0.01402 -3.12188 D5 -0.97536 0.00049 -0.01622 -0.01107 -0.02726 -1.00262 D6 1.04678 0.00192 0.00009 -0.01662 -0.01657 1.03021 D7 -1.05507 0.00032 0.00178 -0.02320 -0.02140 -1.07646 D8 1.07743 -0.00021 -0.00683 -0.02790 -0.03464 1.04280 D9 3.09958 0.00122 0.00949 -0.03344 -0.02395 3.07563 D10 2.32437 -0.00039 0.00963 -0.04881 -0.03913 2.28524 D11 -0.81699 -0.00053 0.00958 -0.05583 -0.04616 -0.86315 D12 0.23684 0.00078 0.00808 -0.05655 -0.04853 0.18831 D13 -2.90452 0.00064 0.00803 -0.06357 -0.05556 -2.96008 D14 -1.80056 -0.00191 -0.00479 -0.06214 -0.06697 -1.86753 D15 1.34127 -0.00205 -0.00484 -0.06916 -0.07401 1.26726 D16 0.78818 -0.00219 -0.02053 -0.14720 -0.16738 0.62080 D17 -2.41022 -0.00125 -0.00770 -0.09687 -0.10481 -2.51503 D18 -1.36462 0.00093 -0.00734 -0.13335 -0.14044 -1.50507 D19 1.72016 0.00187 0.00549 -0.08302 -0.07787 1.64229 D20 2.90237 -0.00147 -0.02500 -0.13063 -0.15536 2.74702 D21 -0.29603 -0.00053 -0.01217 -0.08030 -0.09279 -0.38881 D22 3.10347 0.00022 0.00861 0.02024 0.02927 3.13274 D23 -0.01903 -0.00093 0.00430 -0.00721 -0.00249 -0.02152 D24 0.01944 -0.00049 -0.00439 -0.02944 -0.03426 -0.01482 D25 -3.10305 -0.00165 -0.00870 -0.05689 -0.06602 3.11412 D26 -3.14156 -0.00044 -0.00001 -0.01305 -0.01309 3.12854 D27 -0.00020 -0.00029 0.00005 -0.00585 -0.00578 -0.00598 D28 -0.00068 -0.00035 0.00015 -0.01097 -0.01085 -0.01153 D29 3.14067 -0.00021 0.00021 -0.00377 -0.00354 3.13714 Item Value Threshold Converged? Maximum Force 0.017180 0.000450 NO RMS Force 0.004065 0.000300 NO Maximum Displacement 0.572445 0.001800 NO RMS Displacement 0.138120 0.001200 NO Predicted change in Energy=-1.879068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522059 0.627308 -1.034098 2 6 0 -0.461493 -0.569015 -0.966946 3 6 0 -1.422784 -0.561547 0.213693 4 6 0 -1.977260 0.493875 0.761082 5 6 0 2.723128 0.847116 0.127911 6 6 0 1.419883 0.705304 0.180141 7 1 0 1.133048 0.514418 -1.924398 8 1 0 -1.052417 -0.585479 -1.880454 9 1 0 -1.646213 -1.532286 0.620658 10 1 0 -2.652266 0.396920 1.590152 11 1 0 3.318208 0.909457 1.019222 12 1 0 0.924534 0.643350 1.131151 13 1 0 3.249916 0.908247 -0.806731 14 1 0 -1.780242 1.492866 0.422819 15 1 0 0.120019 -1.484952 -0.937186 16 1 0 -0.037401 1.552702 -1.132137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550185 0.000000 3 C 2.598610 1.522513 0.000000 4 C 3.080110 2.532463 1.311867 0.000000 5 C 2.498656 3.653211 4.379529 4.755979 0.000000 6 C 1.512133 2.545442 3.112362 3.452938 1.311977 7 H 1.085673 2.152464 3.501630 4.109288 2.617444 8 H 2.160127 1.088099 2.126780 2.999676 4.510055 9 H 3.479004 2.202712 1.076046 2.057824 4.999549 10 H 4.125058 3.503037 2.079646 1.073494 5.588889 11 H 3.480542 4.518504 5.028890 5.318019 1.073518 12 H 2.202395 2.791578 2.793458 2.929113 2.069529 13 H 2.751695 3.997816 5.003568 5.472944 1.074616 14 H 2.858738 2.814587 2.095739 1.072950 4.558980 15 H 2.152364 1.085348 2.134816 3.346409 3.653649 16 H 1.085800 2.169983 2.863668 2.910060 3.115460 6 7 8 9 10 6 C 0.000000 7 H 2.132556 0.000000 8 H 3.467627 2.447031 0.000000 9 H 3.821232 4.288426 2.739452 0.000000 10 H 4.320374 5.166669 3.945850 2.381994 0.000000 11 H 2.085515 3.687259 5.453926 5.546750 6.019569 12 H 1.074072 3.065368 3.806326 3.406279 3.614541 13 H 2.089048 2.425987 4.679120 5.653824 6.390795 14 H 3.304534 3.867045 3.186583 3.034575 1.823236 15 H 2.781238 2.449142 1.753115 2.355566 4.196956 16 H 2.136313 1.753757 2.482349 3.895859 3.947684 11 12 13 14 15 11 H 0.000000 12 H 2.411020 0.000000 13 H 1.827230 3.038578 0.000000 14 H 5.166261 2.922195 5.211148 0.000000 15 H 4.448498 3.074887 3.942167 3.785234 0.000000 16 H 4.037600 2.621967 3.365660 2.336442 3.047972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535375 0.658205 0.606989 2 6 0 -0.692038 1.101177 -0.229855 3 6 0 -1.731471 0.019906 -0.491537 4 6 0 -2.084448 -0.938082 0.332272 5 6 0 2.614120 -0.452917 -0.222173 6 6 0 1.312896 -0.457283 -0.054596 7 1 0 1.184735 1.518348 0.738027 8 1 0 -1.185536 1.923337 0.284414 9 1 0 -2.202005 0.069824 -1.457964 10 1 0 -2.837111 -1.653158 0.059227 11 1 0 3.123912 -1.274856 -0.687973 12 1 0 0.731226 -1.294857 -0.391879 13 1 0 3.224619 0.370707 0.099903 14 1 0 -1.639540 -1.062532 1.300668 15 1 0 -0.334592 1.478930 -1.182491 16 1 0 0.207693 0.338226 1.591468 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2202310 1.9547444 1.7393380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9550410053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688427846 A.U. after 13 cycles Convg = 0.1794D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000790354 -0.001284011 0.001730158 2 6 -0.001031241 0.000361825 0.000934960 3 6 0.006512740 -0.005143726 -0.001444696 4 6 -0.002131643 0.004445838 0.002717479 5 6 0.005235254 -0.000071207 0.000042007 6 6 -0.005463635 -0.000770471 -0.000861358 7 1 -0.001127558 0.001809110 0.000079945 8 1 0.001692925 -0.001470834 -0.000300304 9 1 -0.001637601 -0.000287399 -0.001215981 10 1 -0.000426492 0.000828613 -0.000235162 11 1 0.000591600 -0.000136294 -0.000387118 12 1 -0.000350756 0.000519833 0.000003773 13 1 0.000751675 0.000142646 0.000201914 14 1 -0.000631090 0.000624641 -0.000376651 15 1 -0.000927642 0.000690613 -0.000582588 16 1 -0.000266181 -0.000259177 -0.000306379 ------------------------------------------------------------------- Cartesian Forces: Max 0.006512740 RMS 0.001978034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006972507 RMS 0.001351801 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-03 DEPred=-1.88D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 8.4853D-01 1.1509D+00 Trust test= 1.18D+00 RLast= 3.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00240 0.00259 0.01261 0.01363 Eigenvalues --- 0.02677 0.02681 0.02681 0.02775 0.03657 Eigenvalues --- 0.04070 0.05305 0.05445 0.09234 0.09647 Eigenvalues --- 0.12858 0.13241 0.15247 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16166 0.21508 0.21997 Eigenvalues --- 0.22082 0.24771 0.28186 0.28520 0.30584 Eigenvalues --- 0.37062 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37274 0.37497 Eigenvalues --- 0.53938 0.56897 RFO step: Lambda=-1.54333062D-03 EMin= 2.05550441D-03 Quartic linear search produced a step of 0.01254. Iteration 1 RMS(Cart)= 0.09374764 RMS(Int)= 0.00258748 Iteration 2 RMS(Cart)= 0.00478976 RMS(Int)= 0.00015108 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00015092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92943 -0.00096 -0.00027 -0.00775 -0.00802 2.92140 R2 2.85752 -0.00037 -0.00022 -0.00472 -0.00494 2.85257 R3 2.05162 -0.00089 0.00008 -0.00104 -0.00095 2.05067 R4 2.05186 -0.00006 0.00014 0.00199 0.00213 2.05399 R5 2.87713 -0.00149 -0.00048 -0.01273 -0.01321 2.86392 R6 2.05621 -0.00065 0.00008 -0.00050 -0.00042 2.05579 R7 2.05101 -0.00110 0.00007 -0.00177 -0.00170 2.04931 R8 2.47907 0.00697 -0.00012 0.01065 0.01053 2.48960 R9 2.03343 0.00014 0.00007 0.00139 0.00146 2.03489 R10 2.02861 0.00001 0.00002 0.00039 0.00041 2.02902 R11 2.02758 0.00058 0.00011 0.00326 0.00336 2.03095 R12 2.47928 0.00653 -0.00009 0.01043 0.01034 2.48962 R13 2.02866 0.00000 0.00002 0.00023 0.00024 2.02890 R14 2.03073 0.00020 0.00004 0.00116 0.00120 2.03193 R15 2.02970 0.00014 0.00010 0.00199 0.00210 2.03180 A1 1.96247 -0.00013 -0.00019 -0.00140 -0.00159 1.96088 A2 1.88845 0.00045 -0.00008 0.00019 0.00011 1.88857 A3 1.91210 -0.00024 -0.00010 -0.00130 -0.00141 1.91070 A4 1.90679 -0.00021 0.00049 0.00547 0.00596 1.91275 A5 1.91184 0.00073 -0.00011 0.00720 0.00709 1.91893 A6 1.88026 -0.00063 0.00001 -0.01071 -0.01072 1.86954 A7 2.01574 -0.00200 -0.00056 -0.01557 -0.01611 1.99962 A8 1.89640 0.00030 -0.00011 -0.00284 -0.00293 1.89347 A9 1.88864 0.00085 0.00035 0.01165 0.01205 1.90069 A10 1.88411 0.00099 0.00024 0.00922 0.00940 1.89351 A11 1.89775 0.00091 0.00011 0.01019 0.01034 1.90809 A12 1.87677 -0.00104 0.00000 -0.01307 -0.01308 1.86370 A13 2.20728 -0.00169 -0.00009 -0.00896 -0.00974 2.19754 A14 2.00419 0.00088 -0.00020 0.00068 -0.00021 2.00399 A15 2.07170 0.00082 0.00031 0.00862 0.00823 2.07992 A16 2.11222 0.00094 0.00015 0.00799 0.00804 2.12027 A17 2.14112 -0.00011 0.00008 0.00067 0.00066 2.14178 A18 2.02978 -0.00082 -0.00022 -0.00839 -0.00871 2.02107 A19 2.12217 0.00042 0.00012 0.00442 0.00453 2.12671 A20 2.12671 0.00057 0.00016 0.00589 0.00604 2.13275 A21 2.03430 -0.00098 -0.00028 -0.01030 -0.01058 2.02372 A22 2.16929 0.00049 0.00026 0.00624 0.00648 2.17578 A23 2.01994 -0.00051 -0.00030 -0.00741 -0.00772 2.01221 A24 2.09394 0.00002 0.00004 0.00123 0.00125 2.09519 D1 1.05380 0.00087 -0.00062 0.13619 0.13554 1.18934 D2 -3.11012 0.00101 -0.00079 0.13534 0.13458 -2.97554 D3 -1.07729 0.00040 -0.00065 0.12465 0.12400 -0.95329 D4 -3.12188 0.00082 -0.00018 0.14228 0.14207 -2.97981 D5 -1.00262 0.00096 -0.00034 0.14143 0.14111 -0.86151 D6 1.03021 0.00036 -0.00021 0.13074 0.13054 1.16075 D7 -1.07646 0.00019 -0.00027 0.12886 0.12856 -0.94790 D8 1.04280 0.00033 -0.00043 0.12801 0.12760 1.17040 D9 3.07563 -0.00028 -0.00030 0.11732 0.11703 -3.09053 D10 2.28524 -0.00043 -0.00049 -0.11704 -0.11752 2.16772 D11 -0.86315 -0.00025 -0.00058 -0.10633 -0.10692 -0.97008 D12 0.18831 -0.00076 -0.00061 -0.12010 -0.12070 0.06761 D13 -2.96008 -0.00059 -0.00070 -0.10940 -0.11010 -3.07018 D14 -1.86753 -0.00030 -0.00084 -0.11453 -0.11536 -1.98289 D15 1.26726 -0.00013 -0.00093 -0.10382 -0.10476 1.16250 D16 0.62080 0.00015 -0.00210 -0.02060 -0.02278 0.59802 D17 -2.51503 -0.00099 -0.00131 -0.09149 -0.09275 -2.60778 D18 -1.50507 0.00036 -0.00176 -0.01340 -0.01520 -1.52026 D19 1.64229 -0.00078 -0.00098 -0.08429 -0.08516 1.55713 D20 2.74702 0.00058 -0.00195 -0.00833 -0.01037 2.73664 D21 -0.38881 -0.00056 -0.00116 -0.07922 -0.08034 -0.46915 D22 3.13274 -0.00096 0.00037 -0.04977 -0.04949 3.08325 D23 -0.02152 -0.00001 -0.00003 -0.02311 -0.02322 -0.04474 D24 -0.01482 0.00023 -0.00043 0.02355 0.02321 0.00839 D25 3.11412 0.00118 -0.00083 0.05022 0.04948 -3.11959 D26 3.12854 0.00027 -0.00016 0.00961 0.00946 3.13800 D27 -0.00598 0.00008 -0.00007 -0.00149 -0.00158 -0.00756 D28 -0.01153 0.00014 -0.00014 0.00592 0.00580 -0.00573 D29 3.13714 -0.00004 -0.00004 -0.00518 -0.00524 3.13189 Item Value Threshold Converged? Maximum Force 0.006973 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.270261 0.001800 NO RMS Displacement 0.094431 0.001200 NO Predicted change in Energy=-9.754547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493725 0.667987 -0.970479 2 6 0 -0.422921 -0.575742 -0.917276 3 6 0 -1.426506 -0.570790 0.218328 4 6 0 -2.028517 0.491590 0.712871 5 6 0 2.765349 0.806470 0.076910 6 6 0 1.455605 0.722280 0.191623 7 1 0 1.049666 0.639852 -1.901998 8 1 0 -0.966025 -0.644468 -1.857375 9 1 0 -1.689950 -1.545346 0.592994 10 1 0 -2.769390 0.407474 1.485458 11 1 0 3.408006 0.845528 0.936086 12 1 0 1.001894 0.683766 1.165623 13 1 0 3.255856 0.838297 -0.879414 14 1 0 -1.824173 1.488529 0.367328 15 1 0 0.194527 -1.464452 -0.846680 16 1 0 -0.116426 1.567307 -0.989121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545940 0.000000 3 C 2.575873 1.515521 0.000000 4 C 3.037513 2.524780 1.317437 0.000000 5 C 2.505289 3.614412 4.414578 4.846106 0.000000 6 C 1.509517 2.538380 3.159004 3.530442 1.317451 7 H 1.085168 2.148455 3.477480 4.041625 2.624386 8 H 2.154064 1.087876 2.127444 3.004277 4.446328 9 H 3.480191 2.196909 1.076817 2.068358 5.064294 10 H 4.092360 3.499394 2.089487 1.073713 5.725080 11 H 3.487054 4.486754 5.088580 5.452603 1.073647 12 H 2.195773 2.820447 2.892820 3.070066 2.076085 13 H 2.768874 3.941362 5.011495 5.529934 1.075251 14 H 2.799227 2.806230 2.102650 1.074730 4.649006 15 H 2.156883 1.084450 2.135561 3.346674 3.552356 16 H 1.086927 2.166047 2.783110 2.776695 3.165426 6 7 8 9 10 6 C 0.000000 7 H 2.134204 0.000000 8 H 3.454082 2.390498 0.000000 9 H 3.898428 4.301810 2.709236 0.000000 10 H 4.429864 5.110190 3.941223 2.403162 0.000000 11 H 2.093152 3.695780 5.399599 5.641201 6.217228 12 H 1.075181 3.068307 3.843882 3.541591 3.794893 13 H 2.097972 2.439740 4.580314 5.684254 6.487050 14 H 3.372677 3.758862 3.199281 3.045216 1.819981 15 H 2.729504 2.504606 1.743777 2.372859 4.210437 16 H 2.139979 1.747367 2.523417 3.829840 3.808802 11 12 13 14 15 11 H 0.000000 12 H 2.422443 0.000000 13 H 1.821879 3.047360 0.000000 14 H 5.302135 3.044926 5.271040 0.000000 15 H 4.340590 3.052220 3.830857 3.777442 0.000000 16 H 4.080320 2.583449 3.451924 2.182329 3.050991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504576 0.548437 0.660341 2 6 0 -0.654712 1.079443 -0.213739 3 6 0 -1.735090 0.060103 -0.514625 4 6 0 -2.142459 -0.895960 0.295088 5 6 0 2.647716 -0.389381 -0.236279 6 6 0 1.344816 -0.476882 -0.061710 7 1 0 1.125612 1.390571 0.947942 8 1 0 -1.110961 1.925687 0.295358 9 1 0 -2.231613 0.193599 -1.460765 10 1 0 -2.952470 -1.548683 0.029204 11 1 0 3.202053 -1.148337 -0.755329 12 1 0 0.805283 -1.322168 -0.449537 13 1 0 3.220014 0.444376 0.129084 14 1 0 -1.701414 -1.066971 1.260116 15 1 0 -0.247841 1.456803 -1.145450 16 1 0 0.102249 0.120569 1.574928 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5870006 1.8993677 1.7275933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7845840349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688985002 A.U. after 11 cycles Convg = 0.8597D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001635089 0.000249477 -0.003080552 2 6 0.000989260 0.000888058 -0.000061688 3 6 -0.003304524 -0.000719002 -0.000906720 4 6 -0.000131979 0.000071817 0.000345289 5 6 -0.000844587 -0.000686626 -0.000098573 6 6 0.000413864 0.000198541 0.000214548 7 1 0.000525813 0.001165926 0.000482998 8 1 -0.000330105 -0.000766191 0.000460430 9 1 -0.000254028 0.001022467 0.001011024 10 1 0.000683352 -0.000339667 0.000278028 11 1 -0.000438604 -0.000278495 0.000241711 12 1 0.000378013 0.000436955 0.000169147 13 1 -0.000756286 0.000350771 -0.000024046 14 1 -0.000049249 -0.001140828 0.000673741 15 1 0.000489593 0.000786871 0.000282615 16 1 0.000994379 -0.001240072 0.000012049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003304524 RMS 0.000913182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003083874 RMS 0.000960059 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -5.57D-04 DEPred=-9.75D-04 R= 5.71D-01 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 1.4270D+00 1.5387D+00 Trust test= 5.71D-01 RLast= 5.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00236 0.00359 0.01264 0.01632 Eigenvalues --- 0.02677 0.02681 0.02705 0.02856 0.03785 Eigenvalues --- 0.04205 0.05300 0.05384 0.09240 0.09533 Eigenvalues --- 0.12813 0.13166 0.15420 0.15998 0.16000 Eigenvalues --- 0.16000 0.16045 0.16166 0.21539 0.21981 Eigenvalues --- 0.22719 0.25179 0.28201 0.28572 0.32548 Eigenvalues --- 0.37062 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37355 0.38032 Eigenvalues --- 0.53976 0.55762 RFO step: Lambda=-4.52014339D-04 EMin= 1.82789624D-03 Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.06803240 RMS(Int)= 0.00181025 Iteration 2 RMS(Cart)= 0.00276137 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00002015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92140 0.00136 0.00178 0.00171 0.00349 2.92490 R2 2.85257 -0.00041 0.00110 -0.00384 -0.00275 2.84983 R3 2.05067 -0.00018 0.00021 -0.00026 -0.00005 2.05062 R4 2.05399 -0.00158 -0.00047 -0.00196 -0.00243 2.05156 R5 2.86392 0.00307 0.00293 0.00328 0.00621 2.87013 R6 2.05579 -0.00018 0.00009 0.00011 0.00020 2.05599 R7 2.04931 -0.00035 0.00038 -0.00090 -0.00052 2.04879 R8 2.48960 -0.00088 -0.00234 0.00155 -0.00079 2.48881 R9 2.03489 -0.00051 -0.00032 -0.00033 -0.00065 2.03424 R10 2.02902 -0.00024 -0.00009 -0.00022 -0.00031 2.02871 R11 2.03095 -0.00128 -0.00075 -0.00139 -0.00214 2.02881 R12 2.48962 -0.00208 -0.00229 -0.00034 -0.00263 2.48699 R13 2.02890 -0.00008 -0.00005 0.00007 0.00002 2.02892 R14 2.03193 -0.00031 -0.00027 -0.00002 -0.00029 2.03164 R15 2.03180 -0.00002 -0.00047 0.00068 0.00022 2.03201 A1 1.96088 -0.00198 0.00035 -0.00545 -0.00510 1.95578 A2 1.88857 0.00160 -0.00003 0.01117 0.01114 1.89971 A3 1.91070 0.00053 0.00031 -0.00030 0.00000 1.91069 A4 1.91275 0.00011 -0.00132 0.00147 0.00015 1.91290 A5 1.91893 0.00035 -0.00157 0.00001 -0.00157 1.91736 A6 1.86954 -0.00053 0.00238 -0.00682 -0.00445 1.86509 A7 1.99962 0.00308 0.00357 0.00928 0.01282 2.01244 A8 1.89347 -0.00003 0.00065 0.00460 0.00519 1.89865 A9 1.90069 -0.00159 -0.00267 -0.00688 -0.00953 1.89116 A10 1.89351 -0.00117 -0.00209 0.00215 -0.00002 1.89349 A11 1.90809 -0.00087 -0.00229 -0.00266 -0.00493 1.90316 A12 1.86370 0.00044 0.00290 -0.00758 -0.00467 1.85903 A13 2.19754 0.00220 0.00216 0.00714 0.00932 2.20686 A14 2.00399 0.00019 0.00005 0.00093 0.00098 2.00497 A15 2.07992 -0.00234 -0.00183 -0.00720 -0.00901 2.07091 A16 2.12027 -0.00060 -0.00178 0.00068 -0.00112 2.11914 A17 2.14178 0.00036 -0.00015 0.00301 0.00285 2.14462 A18 2.02107 0.00024 0.00193 -0.00357 -0.00165 2.01942 A19 2.12671 -0.00024 -0.00101 0.00116 0.00015 2.12686 A20 2.13275 -0.00055 -0.00134 0.00034 -0.00100 2.13176 A21 2.02372 0.00079 0.00235 -0.00150 0.00085 2.02457 A22 2.17578 -0.00060 -0.00144 0.00185 0.00040 2.17618 A23 2.01221 0.00075 0.00171 -0.00118 0.00052 2.01273 A24 2.09519 -0.00014 -0.00028 -0.00070 -0.00099 2.09420 D1 1.18934 -0.00059 -0.03007 0.00750 -0.02259 1.16675 D2 -2.97554 -0.00006 -0.02986 0.01990 -0.00993 -2.98548 D3 -0.95329 -0.00041 -0.02751 0.00972 -0.01779 -0.97108 D4 -2.97981 -0.00062 -0.03152 0.01347 -0.01808 -2.99788 D5 -0.86151 -0.00009 -0.03131 0.02587 -0.00542 -0.86693 D6 1.16075 -0.00043 -0.02896 0.01569 -0.01327 1.14747 D7 -0.94790 -0.00007 -0.02852 0.01142 -0.01713 -0.96503 D8 1.17040 0.00046 -0.02831 0.02381 -0.00448 1.16593 D9 -3.09053 0.00011 -0.02597 0.01363 -0.01233 -3.10286 D10 2.16772 0.00019 0.02607 -0.10245 -0.07639 2.09133 D11 -0.97008 0.00031 0.02372 -0.09055 -0.06683 -1.03691 D12 0.06761 -0.00062 0.02678 -0.11400 -0.08723 -0.01962 D13 -3.07018 -0.00050 0.02443 -0.10210 -0.07767 3.13534 D14 -1.98289 -0.00024 0.02559 -0.10658 -0.08099 -2.06388 D15 1.16250 -0.00012 0.02324 -0.09468 -0.07143 1.09107 D16 0.59802 -0.00011 0.00505 -0.10681 -0.10177 0.49625 D17 -2.60778 0.00072 0.02058 -0.09097 -0.07036 -2.67813 D18 -1.52026 -0.00127 0.00337 -0.12055 -0.11721 -1.63748 D19 1.55713 -0.00045 0.01889 -0.10471 -0.08580 1.47132 D20 2.73664 -0.00067 0.00230 -0.11127 -0.10899 2.62765 D21 -0.46915 0.00015 0.01782 -0.09543 -0.07758 -0.54673 D22 3.08325 0.00104 0.01098 0.01794 0.02889 3.11213 D23 -0.04474 0.00020 0.00515 0.00751 0.01263 -0.03211 D24 0.00839 0.00009 -0.00515 0.00117 -0.00395 0.00444 D25 -3.11959 -0.00075 -0.01098 -0.00926 -0.02021 -3.13980 D26 3.13800 0.00028 -0.00210 0.01411 0.01201 -3.13318 D27 -0.00756 0.00015 0.00035 0.00168 0.00203 -0.00553 D28 -0.00573 0.00040 -0.00129 0.01590 0.01461 0.00888 D29 3.13189 0.00028 0.00116 0.00347 0.00463 3.13653 Item Value Threshold Converged? Maximum Force 0.003084 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.260640 0.001800 NO RMS Displacement 0.068961 0.001200 NO Predicted change in Energy=-3.023096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487948 0.680038 -1.004906 2 6 0 -0.415682 -0.574555 -0.933483 3 6 0 -1.431169 -0.579737 0.195911 4 6 0 -1.983348 0.476446 0.756375 5 6 0 2.733945 0.786021 0.094834 6 6 0 1.420476 0.774330 0.176516 7 1 0 1.065697 0.644092 -1.922756 8 1 0 -0.948161 -0.676950 -1.876713 9 1 0 -1.730926 -1.557870 0.530862 10 1 0 -2.715635 0.378129 1.535218 11 1 0 3.355556 0.847135 0.968107 12 1 0 0.941325 0.821690 1.137990 13 1 0 3.248866 0.735542 -0.847582 14 1 0 -1.736182 1.482293 0.473898 15 1 0 0.219738 -1.448215 -0.841876 16 1 0 -0.131727 1.569895 -1.057515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547789 0.000000 3 C 2.590754 1.518806 0.000000 4 C 3.041523 2.533338 1.317021 0.000000 5 C 2.503031 3.581725 4.384483 4.773503 0.000000 6 C 1.508064 2.534376 3.156858 3.465687 1.316059 7 H 1.085143 2.158297 3.495833 4.062330 2.621806 8 H 2.159600 1.087981 2.130380 3.055337 4.425516 9 H 3.505741 2.200246 1.076472 2.062284 5.061524 10 H 4.099552 3.505977 2.088326 1.073549 5.651461 11 H 3.484807 4.456398 5.054205 5.355944 1.073658 12 H 2.194907 2.842880 2.912085 2.969602 2.074352 13 H 2.765953 3.892640 4.972078 5.478674 1.075099 14 H 2.788768 2.820473 2.102921 1.073598 4.539881 15 H 2.151273 1.084172 2.134653 3.333513 3.491486 16 H 1.085639 2.166722 2.807231 2.813241 3.186604 6 7 8 9 10 6 C 0.000000 7 H 2.133020 0.000000 8 H 3.454331 2.408920 0.000000 9 H 3.936503 4.323191 2.680515 0.000000 10 H 4.371551 5.130964 3.984774 2.393006 0.000000 11 H 2.091997 3.693477 5.379388 5.643362 6.115631 12 H 1.075296 3.068416 3.860636 3.629302 3.705117 13 H 2.096018 2.435280 4.546348 5.653156 6.432787 14 H 3.248713 3.781145 3.287655 3.040701 1.817940 15 H 2.723711 2.502338 1.740611 2.387786 4.195535 16 H 2.136607 1.743439 2.527046 3.855295 3.849565 11 12 13 14 15 11 H 0.000000 12 H 2.420335 0.000000 13 H 1.822241 3.045433 0.000000 14 H 5.154946 2.836627 5.211012 0.000000 15 H 4.286960 3.097261 3.734226 3.760951 0.000000 16 H 4.097154 2.555678 3.488356 2.219724 3.046147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512564 0.576350 0.675483 2 6 0 -0.645923 1.090271 -0.213023 3 6 0 -1.742084 0.078825 -0.499691 4 6 0 -2.101571 -0.925353 0.272928 5 6 0 2.610651 -0.399399 -0.279037 6 6 0 1.324760 -0.490849 -0.014212 7 1 0 1.154265 1.412638 0.933121 8 1 0 -1.094392 1.959191 0.264006 9 1 0 -2.279187 0.241303 -1.418338 10 1 0 -2.909266 -1.578608 0.002015 11 1 0 3.143400 -1.185468 -0.780051 12 1 0 0.777090 -1.369075 -0.305825 13 1 0 3.190536 0.464204 -0.007445 14 1 0 -1.614542 -1.148165 1.203396 15 1 0 -0.228617 1.435407 -1.152260 16 1 0 0.110324 0.189503 1.606699 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3532688 1.9422835 1.7482743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0613813278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689328609 A.U. after 11 cycles Convg = 0.4504D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455538 0.001080282 -0.001586556 2 6 0.000678311 -0.000000903 -0.000211721 3 6 -0.000207898 0.000445464 -0.000377182 4 6 0.000391294 0.000528212 0.000518670 5 6 0.000824532 -0.000144688 -0.000293899 6 6 -0.000591763 -0.000183343 0.001338474 7 1 -0.000115542 -0.000524870 0.000377914 8 1 -0.000483833 -0.000072292 0.000403487 9 1 -0.000168821 0.000071911 -0.000428583 10 1 -0.000012182 -0.000509001 -0.000190601 11 1 -0.000385611 -0.000033316 0.000158953 12 1 0.000703862 -0.000036774 -0.000070127 13 1 -0.000494797 0.000083554 -0.000115289 14 1 0.000045547 -0.000402470 -0.000165520 15 1 0.000296056 -0.000052924 0.000631145 16 1 -0.000023617 -0.000248842 0.000010834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586556 RMS 0.000488952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001077648 RMS 0.000340396 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.44D-04 DEPred=-3.02D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.4000D+00 9.2171D-01 Trust test= 1.14D+00 RLast= 3.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00124 0.00266 0.00356 0.01260 0.01637 Eigenvalues --- 0.02667 0.02681 0.02713 0.02886 0.03718 Eigenvalues --- 0.04689 0.05300 0.05380 0.09398 0.09668 Eigenvalues --- 0.12815 0.13182 0.15024 0.15966 0.16000 Eigenvalues --- 0.16000 0.16043 0.16461 0.21157 0.22003 Eigenvalues --- 0.22330 0.24693 0.28161 0.28763 0.33804 Eigenvalues --- 0.36991 0.37210 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37399 0.38148 Eigenvalues --- 0.54099 0.55715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.78069574D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26102 -0.26102 Iteration 1 RMS(Cart)= 0.08095807 RMS(Int)= 0.00388954 Iteration 2 RMS(Cart)= 0.00567150 RMS(Int)= 0.00001837 Iteration 3 RMS(Cart)= 0.00001603 RMS(Int)= 0.00001554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001554 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92490 -0.00031 0.00091 -0.00119 -0.00028 2.92462 R2 2.84983 0.00081 -0.00072 0.00007 -0.00064 2.84918 R3 2.05062 -0.00036 -0.00001 0.00005 0.00004 2.05067 R4 2.05156 -0.00019 -0.00064 0.00050 -0.00013 2.05143 R5 2.87013 -0.00051 0.00162 -0.00441 -0.00279 2.86734 R6 2.05599 -0.00011 0.00005 0.00118 0.00123 2.05722 R7 2.04879 0.00027 -0.00014 0.00200 0.00186 2.05065 R8 2.48881 -0.00042 -0.00021 -0.00393 -0.00413 2.48468 R9 2.03424 -0.00015 -0.00017 0.00006 -0.00011 2.03413 R10 2.02871 -0.00008 -0.00008 0.00000 -0.00008 2.02863 R11 2.02881 -0.00032 -0.00056 -0.00081 -0.00137 2.02744 R12 2.48699 -0.00004 -0.00069 -0.00335 -0.00403 2.48296 R13 2.02892 -0.00010 0.00001 -0.00001 0.00000 2.02892 R14 2.03164 -0.00014 -0.00008 -0.00001 -0.00008 2.03156 R15 2.03201 -0.00038 0.00006 -0.00053 -0.00047 2.03155 A1 1.95578 -0.00051 -0.00133 -0.00371 -0.00504 1.95073 A2 1.89971 -0.00016 0.00291 -0.00431 -0.00141 1.89830 A3 1.91069 0.00011 0.00000 0.00199 0.00199 1.91269 A4 1.91290 0.00011 0.00004 -0.00096 -0.00093 1.91197 A5 1.91736 0.00035 -0.00041 0.00546 0.00506 1.92242 A6 1.86509 0.00013 -0.00116 0.00169 0.00053 1.86562 A7 2.01244 0.00055 0.00335 0.00625 0.00959 2.02203 A8 1.89865 0.00012 0.00135 0.00162 0.00297 1.90162 A9 1.89116 -0.00011 -0.00249 -0.00012 -0.00259 1.88857 A10 1.89349 -0.00060 -0.00001 -0.00702 -0.00708 1.88641 A11 1.90316 -0.00027 -0.00129 -0.00300 -0.00428 1.89889 A12 1.85903 0.00030 -0.00122 0.00206 0.00083 1.85986 A13 2.20686 0.00059 0.00243 0.00874 0.01113 2.21798 A14 2.00497 -0.00046 0.00026 -0.00687 -0.00666 1.99831 A15 2.07091 -0.00014 -0.00235 -0.00187 -0.00427 2.06664 A16 2.11914 -0.00051 -0.00029 -0.00263 -0.00293 2.11621 A17 2.14462 -0.00003 0.00074 0.00238 0.00311 2.14773 A18 2.01942 0.00054 -0.00043 0.00026 -0.00018 2.01924 A19 2.12686 -0.00022 0.00004 -0.00001 0.00003 2.12689 A20 2.13176 -0.00038 -0.00026 -0.00117 -0.00143 2.13032 A21 2.02457 0.00060 0.00022 0.00118 0.00140 2.02596 A22 2.17618 -0.00094 0.00010 -0.00134 -0.00125 2.17493 A23 2.01273 0.00108 0.00014 0.00339 0.00350 2.01624 A24 2.09420 -0.00013 -0.00026 -0.00214 -0.00241 2.09178 D1 1.16675 0.00028 -0.00590 0.02585 0.01993 1.18668 D2 -2.98548 -0.00003 -0.00259 0.02228 0.01970 -2.96577 D3 -0.97108 0.00033 -0.00464 0.02551 0.02087 -0.95021 D4 -2.99788 -0.00003 -0.00472 0.01930 0.01457 -2.98332 D5 -0.86693 -0.00033 -0.00141 0.01573 0.01434 -0.85259 D6 1.14747 0.00003 -0.00346 0.01896 0.01550 1.16298 D7 -0.96503 0.00010 -0.00447 0.02000 0.01551 -0.94952 D8 1.16593 -0.00021 -0.00117 0.01643 0.01528 1.18121 D9 -3.10286 0.00015 -0.00322 0.01967 0.01645 -3.08641 D10 2.09133 -0.00018 -0.01994 -0.01936 -0.03930 2.05203 D11 -1.03691 -0.00012 -0.01744 -0.01157 -0.02900 -1.06590 D12 -0.01962 0.00029 -0.02277 -0.01082 -0.03359 -0.05321 D13 3.13534 0.00035 -0.02027 -0.00302 -0.02329 3.11205 D14 -2.06388 -0.00014 -0.02114 -0.01550 -0.03665 -2.10053 D15 1.09107 -0.00008 -0.01864 -0.00771 -0.02634 1.06472 D16 0.49625 -0.00021 -0.02656 -0.15050 -0.17708 0.31917 D17 -2.67813 -0.00024 -0.01836 -0.15020 -0.16856 -2.84670 D18 -1.63748 -0.00029 -0.03059 -0.15156 -0.18214 -1.81962 D19 1.47132 -0.00032 -0.02240 -0.15125 -0.17362 1.29770 D20 2.62765 -0.00017 -0.02845 -0.14858 -0.17705 2.45060 D21 -0.54673 -0.00021 -0.02025 -0.14828 -0.16854 -0.71527 D22 3.11213 -0.00015 0.00754 -0.00471 0.00281 3.11495 D23 -0.03211 0.00005 0.00330 0.00155 0.00483 -0.02727 D24 0.00444 -0.00011 -0.00103 -0.00495 -0.00597 -0.00153 D25 -3.13980 0.00009 -0.00527 0.00131 -0.00395 3.13943 D26 -3.13318 0.00006 0.00313 0.00659 0.00971 -3.12347 D27 -0.00553 0.00000 0.00053 -0.00151 -0.00097 -0.00650 D28 0.00888 0.00011 0.00381 0.00939 0.01320 0.02207 D29 3.13653 0.00006 0.00121 0.00130 0.00252 3.13904 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.310176 0.001800 NO RMS Displacement 0.081109 0.001200 NO Predicted change in Energy=-1.496963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479194 0.678834 -1.029093 2 6 0 -0.405782 -0.587272 -0.934263 3 6 0 -1.455606 -0.580230 0.161234 4 6 0 -1.921311 0.466601 0.806254 5 6 0 2.705795 0.797225 0.101616 6 6 0 1.393366 0.812585 0.162389 7 1 0 1.071410 0.623607 -1.936735 8 1 0 -0.911924 -0.737050 -1.886369 9 1 0 -1.858759 -1.549495 0.399267 10 1 0 -2.686174 0.365859 1.552744 11 1 0 3.314927 0.879820 0.981887 12 1 0 0.902831 0.904038 1.114618 13 1 0 3.232810 0.704992 -0.830849 14 1 0 -1.572044 1.465606 0.630013 15 1 0 0.243516 -1.444831 -0.790847 16 1 0 -0.151528 1.557996 -1.116988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547643 0.000000 3 C 2.597223 1.517331 0.000000 4 C 3.029185 2.537100 1.314834 0.000000 5 C 2.500055 3.559746 4.383856 4.692114 0.000000 6 C 1.507724 2.529660 3.171210 3.394311 1.313926 7 H 1.085166 2.157145 3.498071 4.062636 2.618442 8 H 2.162142 1.088632 2.124349 3.117348 4.403860 9 H 3.531527 2.194383 1.076414 2.057716 5.141094 10 H 4.096753 3.506259 2.084630 1.073505 5.600463 11 H 3.482215 4.434824 5.056006 5.255452 1.073657 12 H 2.196743 2.852084 2.945202 2.874407 2.070812 13 H 2.760868 3.862641 4.961579 5.413123 1.075055 14 H 2.753038 2.832213 2.102083 1.072874 4.361863 15 H 2.149943 1.085156 2.130964 3.300118 3.447626 16 H 1.085570 2.167996 2.811846 2.832337 3.198135 6 7 8 9 10 6 C 0.000000 7 H 2.132063 0.000000 8 H 3.451542 2.405730 0.000000 9 H 4.026395 4.331878 2.603977 0.000000 10 H 4.333047 5.134426 4.023912 2.384053 0.000000 11 H 2.090094 3.690172 5.357931 5.745263 6.050061 12 H 1.075048 3.068846 3.872006 3.762703 3.655482 13 H 2.093240 2.429251 4.513583 5.702629 6.389906 14 H 3.072257 3.779550 3.408758 3.037480 1.817185 15 H 2.706796 2.505375 1.742459 2.418034 4.165825 16 H 2.139893 1.743744 2.537200 3.856186 3.869508 11 12 13 14 15 11 H 0.000000 12 H 2.415866 0.000000 13 H 1.822997 3.041918 0.000000 14 H 4.934515 2.583642 5.079299 0.000000 15 H 4.240301 3.095590 3.682285 3.712915 0.000000 16 H 4.108711 2.553311 3.501891 2.253534 3.046210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513252 0.593925 0.682871 2 6 0 -0.645999 1.095882 -0.211207 3 6 0 -1.768233 0.104898 -0.457850 4 6 0 -2.039811 -0.975300 0.240868 5 6 0 2.584188 -0.396940 -0.306918 6 6 0 1.311633 -0.491432 0.006250 7 1 0 1.162959 1.431537 0.914972 8 1 0 -1.076788 1.989566 0.236979 9 1 0 -2.406490 0.351186 -1.288897 10 1 0 -2.876883 -1.601174 -0.004089 11 1 0 3.106149 -1.192725 -0.803931 12 1 0 0.764335 -1.382911 -0.241659 13 1 0 3.164663 0.478525 -0.078108 14 1 0 -1.452895 -1.291435 1.081490 15 1 0 -0.230516 1.398625 -1.166865 16 1 0 0.115286 0.232607 1.626022 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2192231 1.9842014 1.7624513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4978194455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689500284 A.U. after 12 cycles Convg = 0.6961D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206510 0.000521866 -0.001206501 2 6 0.000245141 -0.000037476 -0.000293861 3 6 0.001218078 -0.001301786 -0.001189141 4 6 -0.000966090 0.002444930 0.001484928 5 6 0.003563849 0.000306143 -0.000566840 6 6 -0.002692362 -0.000074513 0.001806601 7 1 -0.000136327 -0.000577492 0.000480062 8 1 -0.000003668 0.000058773 0.000466908 9 1 -0.000031254 -0.000396748 -0.000742358 10 1 -0.000020181 -0.000298693 -0.000064554 11 1 -0.000251393 0.000059985 0.000044450 12 1 0.000752602 -0.000214711 -0.000093259 13 1 -0.000223483 -0.000173619 -0.000038450 14 1 0.000094943 -0.000003324 -0.000491735 15 1 -0.000032542 -0.000141562 0.000246837 16 1 -0.000310802 -0.000171772 0.000156912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003563849 RMS 0.000952372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003109146 RMS 0.000647521 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.72D-04 DEPred=-1.50D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 4.39D-01 DXNew= 2.4000D+00 1.3160D+00 Trust test= 1.15D+00 RLast= 4.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00256 0.00447 0.01263 0.01653 Eigenvalues --- 0.02681 0.02687 0.02735 0.02885 0.03699 Eigenvalues --- 0.04631 0.05286 0.05308 0.09304 0.09628 Eigenvalues --- 0.12819 0.13170 0.14414 0.15939 0.16000 Eigenvalues --- 0.16001 0.16060 0.16430 0.20817 0.21965 Eigenvalues --- 0.23032 0.24500 0.28198 0.28737 0.33835 Eigenvalues --- 0.36938 0.37196 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37270 0.37379 0.38241 Eigenvalues --- 0.54128 0.62306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.94753281D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05839 -0.39524 0.33685 Iteration 1 RMS(Cart)= 0.04071104 RMS(Int)= 0.00052088 Iteration 2 RMS(Cart)= 0.00072380 RMS(Int)= 0.00001974 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001974 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92462 -0.00059 -0.00119 -0.00081 -0.00200 2.92262 R2 2.84918 0.00160 0.00089 0.00399 0.00488 2.85406 R3 2.05067 -0.00045 0.00002 -0.00098 -0.00097 2.04970 R4 2.05143 0.00003 0.00081 -0.00167 -0.00086 2.05057 R5 2.86734 -0.00093 -0.00225 0.00037 -0.00189 2.86545 R6 2.05722 -0.00041 0.00000 -0.00095 -0.00095 2.05627 R7 2.05065 0.00013 0.00029 0.00040 0.00069 2.05133 R8 2.48468 0.00248 0.00002 0.00248 0.00251 2.48718 R9 2.03413 0.00020 0.00021 0.00011 0.00032 2.03445 R10 2.02863 0.00000 0.00010 -0.00028 -0.00018 2.02845 R11 2.02744 0.00011 0.00064 -0.00123 -0.00059 2.02685 R12 2.48296 0.00311 0.00065 0.00270 0.00335 2.48631 R13 2.02892 -0.00010 -0.00001 -0.00034 -0.00035 2.02857 R14 2.03156 -0.00006 0.00009 -0.00049 -0.00040 2.03116 R15 2.03155 -0.00044 -0.00010 -0.00077 -0.00087 2.03068 A1 1.95073 0.00109 0.00142 -0.00174 -0.00033 1.95041 A2 1.89830 -0.00052 -0.00384 0.00075 -0.00309 1.89520 A3 1.91269 -0.00057 0.00012 -0.00071 -0.00059 1.91210 A4 1.91197 -0.00061 -0.00011 -0.00423 -0.00435 1.90762 A5 1.92242 0.00014 0.00082 0.00336 0.00419 1.92661 A6 1.86562 0.00043 0.00153 0.00271 0.00425 1.86987 A7 2.02203 -0.00009 -0.00376 0.00576 0.00201 2.02405 A8 1.90162 0.00013 -0.00157 0.00302 0.00148 1.90310 A9 1.88857 0.00015 0.00306 -0.00226 0.00077 1.88935 A10 1.88641 -0.00038 -0.00041 -0.00596 -0.00630 1.88011 A11 1.89889 0.00015 0.00141 -0.00126 0.00013 1.89902 A12 1.85986 0.00005 0.00162 0.00035 0.00196 1.86182 A13 2.21798 -0.00010 -0.00249 0.00570 0.00326 2.22125 A14 1.99831 -0.00062 -0.00072 -0.00402 -0.00469 1.99362 A15 2.06664 0.00071 0.00279 -0.00121 0.00162 2.06827 A16 2.11621 -0.00014 0.00021 -0.00277 -0.00256 2.11366 A17 2.14773 -0.00034 -0.00078 -0.00026 -0.00104 2.14670 A18 2.01924 0.00048 0.00055 0.00302 0.00357 2.02281 A19 2.12689 -0.00017 -0.00005 -0.00146 -0.00150 2.12539 A20 2.13032 -0.00014 0.00025 -0.00227 -0.00202 2.12830 A21 2.02596 0.00031 -0.00020 0.00373 0.00353 2.02949 A22 2.17493 -0.00104 -0.00021 -0.00534 -0.00554 2.16939 A23 2.01624 0.00115 0.00003 0.00762 0.00766 2.02389 A24 2.09178 -0.00011 0.00019 -0.00228 -0.00207 2.08971 D1 1.18668 0.00078 0.00877 0.05057 0.05936 1.24605 D2 -2.96577 0.00032 0.00450 0.04918 0.05365 -2.91212 D3 -0.95021 0.00053 0.00721 0.04997 0.05717 -0.89303 D4 -2.98332 0.00036 0.00694 0.04468 0.05165 -2.93166 D5 -0.85259 -0.00010 0.00266 0.04329 0.04594 -0.80665 D6 1.16298 0.00011 0.00538 0.04408 0.04946 1.21244 D7 -0.94952 0.00027 0.00668 0.04797 0.05467 -0.89485 D8 1.18121 -0.00019 0.00240 0.04658 0.04895 1.23016 D9 -3.08641 0.00002 0.00511 0.04737 0.05248 -3.03393 D10 2.05203 -0.00003 0.02344 0.00196 0.02540 2.07743 D11 -1.06590 -0.00007 0.02082 0.00195 0.02276 -1.04314 D12 -0.05321 0.00033 0.02742 0.00499 0.03241 -0.02079 D13 3.11205 0.00028 0.02480 0.00498 0.02977 -3.14136 D14 -2.10053 0.00008 0.02514 0.00223 0.02737 -2.07316 D15 1.06472 0.00004 0.02252 0.00221 0.02473 1.08946 D16 0.31917 0.00000 0.02394 -0.06423 -0.04027 0.27890 D17 -2.84670 -0.00027 0.01386 -0.04102 -0.02718 -2.87388 D18 -1.81962 0.00019 0.02885 -0.06754 -0.03868 -1.85829 D19 1.29770 -0.00008 0.01876 -0.04433 -0.02559 1.27211 D20 2.45060 0.00026 0.02637 -0.06413 -0.03772 2.41288 D21 -0.71527 -0.00002 0.01629 -0.04091 -0.02463 -0.73990 D22 3.11495 -0.00017 -0.00957 0.02366 0.01413 3.12908 D23 -0.02727 0.00009 -0.00397 0.01141 0.00747 -0.01980 D24 -0.00153 0.00013 0.00098 -0.00033 0.00062 -0.00090 D25 3.13943 0.00039 0.00658 -0.01258 -0.00604 3.13340 D26 -3.12347 -0.00008 -0.00348 0.00161 -0.00186 -3.12533 D27 -0.00650 -0.00002 -0.00074 0.00174 0.00099 -0.00551 D28 0.02207 -0.00018 -0.00415 0.00098 -0.00316 0.01891 D29 3.13904 -0.00012 -0.00141 0.00111 -0.00031 3.13874 Item Value Threshold Converged? Maximum Force 0.003109 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.103208 0.001800 NO RMS Displacement 0.040621 0.001200 NO Predicted change in Energy=-7.545060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479104 0.676066 -1.007136 2 6 0 -0.400060 -0.592943 -0.914402 3 6 0 -1.483343 -0.574150 0.146451 4 6 0 -1.950775 0.474642 0.789741 5 6 0 2.727723 0.811408 0.077699 6 6 0 1.415492 0.795561 0.171811 7 1 0 1.059282 0.628596 -1.922349 8 1 0 -0.880762 -0.762780 -1.875707 9 1 0 -1.902107 -1.541027 0.367397 10 1 0 -2.732339 0.375041 1.518747 11 1 0 3.355854 0.883330 0.945238 12 1 0 0.949837 0.850593 1.138701 13 1 0 3.230554 0.755592 -0.870636 14 1 0 -1.581536 1.469164 0.631692 15 1 0 0.249466 -1.444249 -0.736231 16 1 0 -0.155667 1.553439 -1.076135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546582 0.000000 3 C 2.597115 1.516333 0.000000 4 C 3.028804 2.539401 1.316161 0.000000 5 C 2.500294 3.569243 4.433687 4.744340 0.000000 6 C 1.510304 2.530619 3.206244 3.437526 1.315696 7 H 1.084654 2.153554 3.491629 4.054575 2.610998 8 H 2.161928 1.088130 2.118445 3.127420 4.394887 9 H 3.531998 2.190437 1.076583 2.060016 5.201269 10 H 4.096836 3.506669 2.084262 1.073411 5.663860 11 H 3.482873 4.443482 5.116653 5.324614 1.073473 12 H 2.203784 2.849781 2.989117 2.945618 2.070782 13 H 2.755981 3.873219 5.002350 5.448115 1.074846 14 H 2.749727 2.835239 2.102435 1.072563 4.394231 15 H 2.149851 1.085519 2.130453 3.294206 3.448511 16 H 1.085117 2.166296 2.789995 2.804943 3.193099 6 7 8 9 10 6 C 0.000000 7 H 2.130791 0.000000 8 H 3.448702 2.387860 0.000000 9 H 4.062556 4.326664 2.584633 0.000000 10 H 4.381276 5.126580 4.030545 2.384577 0.000000 11 H 2.090668 3.682687 5.349423 5.818725 6.136234 12 H 1.074589 3.071040 3.878238 3.801097 3.732158 13 H 2.093500 2.415916 4.496504 5.757725 6.435065 14 H 3.106028 3.768766 3.429244 3.038728 1.818879 15 H 2.683451 2.521778 1.743623 2.420046 4.157632 16 H 2.144828 1.745713 2.555377 3.835303 3.842040 11 12 13 14 15 11 H 0.000000 12 H 2.414004 0.000000 13 H 1.824668 3.041074 0.000000 14 H 4.981900 2.654719 5.091403 0.000000 15 H 4.230202 3.045028 3.707324 3.702939 0.000000 16 H 4.106796 2.573252 3.485009 2.226404 3.043978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509098 0.560113 0.684166 2 6 0 -0.641923 1.086329 -0.204744 3 6 0 -1.790073 0.124821 -0.442484 4 6 0 -2.065347 -0.970476 0.233406 5 6 0 2.612504 -0.376855 -0.290124 6 6 0 1.328721 -0.491188 -0.025764 7 1 0 1.149217 1.394221 0.950597 8 1 0 -1.052874 1.988501 0.243844 9 1 0 -2.438478 0.403436 -1.255488 10 1 0 -2.916072 -1.576170 -0.014814 11 1 0 3.152963 -1.144361 -0.810877 12 1 0 0.796229 -1.370256 -0.339502 13 1 0 3.179020 0.487695 0.004677 14 1 0 -1.464701 -1.318891 1.050855 15 1 0 -0.224990 1.377443 -1.163791 16 1 0 0.101801 0.161919 1.607762 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3976442 1.9479967 1.7389212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1309592632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689570701 A.U. after 11 cycles Convg = 0.2677D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498524 -0.000330550 0.000017175 2 6 -0.000677458 0.000042860 -0.000441241 3 6 0.001736459 -0.000517021 0.001074959 4 6 0.000184032 0.000420658 0.000698220 5 6 0.000882538 0.000186185 -0.000166666 6 6 -0.000733259 0.000279900 0.000084818 7 1 0.000016479 0.000055387 0.000188810 8 1 0.000366753 -0.000061322 -0.000171756 9 1 -0.000478042 -0.000109720 -0.000648148 10 1 -0.000307469 0.000079148 -0.000298697 11 1 0.000031989 0.000021819 -0.000029642 12 1 -0.000317076 -0.000145356 0.000036152 13 1 0.000074555 -0.000087639 0.000048935 14 1 -0.000018071 0.000193228 -0.000308612 15 1 -0.000349601 -0.000155625 -0.000072754 16 1 0.000086695 0.000128047 -0.000011552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001736459 RMS 0.000435930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001194445 RMS 0.000318574 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.04D-05 DEPred=-7.55D-05 R= 9.33D-01 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.4000D+00 5.7457D-01 Trust test= 9.33D-01 RLast= 1.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00242 0.00575 0.01257 0.01748 Eigenvalues --- 0.02681 0.02689 0.02732 0.03103 0.03697 Eigenvalues --- 0.04624 0.05304 0.05383 0.09464 0.09672 Eigenvalues --- 0.12843 0.13626 0.14627 0.16000 0.16001 Eigenvalues --- 0.16056 0.16172 0.16288 0.21050 0.21929 Eigenvalues --- 0.22810 0.25999 0.28121 0.28634 0.33676 Eigenvalues --- 0.36941 0.37200 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37324 0.37416 0.38309 Eigenvalues --- 0.54106 0.57403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.82805848D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.67286 0.62183 -0.67497 0.38028 Iteration 1 RMS(Cart)= 0.01916979 RMS(Int)= 0.00021792 Iteration 2 RMS(Cart)= 0.00025153 RMS(Int)= 0.00002021 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92262 -0.00018 -0.00075 0.00008 -0.00068 2.92194 R2 2.85406 -0.00004 -0.00074 0.00156 0.00082 2.85488 R3 2.04970 -0.00015 0.00035 -0.00064 -0.00029 2.04941 R4 2.05057 0.00005 0.00117 -0.00117 -0.00001 2.05057 R5 2.86545 -0.00043 -0.00256 0.00113 -0.00143 2.86402 R6 2.05627 0.00000 0.00060 -0.00069 -0.00009 2.05618 R7 2.05133 -0.00010 0.00052 -0.00042 0.00010 2.05143 R8 2.48718 0.00065 -0.00174 0.00333 0.00159 2.48877 R9 2.03445 0.00015 0.00011 0.00043 0.00054 2.03499 R10 2.02845 0.00001 0.00015 -0.00011 0.00004 2.02849 R11 2.02685 0.00022 0.00060 -0.00031 0.00030 2.02715 R12 2.48631 0.00100 -0.00128 0.00340 0.00211 2.48842 R13 2.02857 0.00000 0.00011 -0.00014 -0.00004 2.02853 R14 2.03116 0.00000 0.00021 -0.00023 -0.00002 2.03114 R15 2.03068 0.00016 0.00006 0.00010 0.00016 2.03084 A1 1.95041 0.00023 0.00056 0.00119 0.00174 1.95215 A2 1.89520 0.00006 -0.00364 0.00480 0.00114 1.89635 A3 1.91210 -0.00001 0.00078 -0.00172 -0.00093 1.91117 A4 1.90762 -0.00003 0.00109 -0.00216 -0.00110 1.90651 A5 1.92661 -0.00025 0.00072 -0.00163 -0.00091 1.92570 A6 1.86987 0.00000 0.00046 -0.00044 0.00002 1.86989 A7 2.02405 -0.00119 -0.00271 0.00118 -0.00152 2.02253 A8 1.90310 -0.00005 -0.00158 0.00125 -0.00031 1.90279 A9 1.88935 0.00079 0.00261 -0.00013 0.00246 1.89180 A10 1.88011 0.00081 -0.00002 0.00185 0.00190 1.88201 A11 1.89902 -0.00002 0.00057 -0.00136 -0.00082 1.89820 A12 1.86182 -0.00029 0.00138 -0.00319 -0.00181 1.86001 A13 2.22125 -0.00054 -0.00133 0.00151 0.00025 2.22150 A14 1.99362 0.00007 -0.00080 -0.00143 -0.00216 1.99146 A15 2.06827 0.00046 0.00164 -0.00014 0.00156 2.06983 A16 2.11366 0.00012 0.00040 -0.00009 0.00032 2.11398 A17 2.14670 -0.00019 0.00017 -0.00086 -0.00068 2.14602 A18 2.02281 0.00007 -0.00059 0.00096 0.00038 2.02318 A19 2.12539 0.00000 0.00044 -0.00049 -0.00005 2.12534 A20 2.12830 0.00009 0.00062 -0.00032 0.00030 2.12860 A21 2.02949 -0.00009 -0.00106 0.00082 -0.00025 2.02924 A22 2.16939 0.00013 0.00129 -0.00164 -0.00034 2.16905 A23 2.02389 -0.00035 -0.00167 0.00165 -0.00001 2.02389 A24 2.08971 0.00021 0.00034 0.00002 0.00037 2.09008 D1 1.24605 -0.00035 -0.00496 -0.00041 -0.00535 1.24070 D2 -2.91212 -0.00016 -0.00797 0.00384 -0.00416 -2.91629 D3 -0.89303 -0.00011 -0.00579 0.00066 -0.00515 -0.89818 D4 -2.93166 -0.00021 -0.00573 0.00082 -0.00487 -2.93654 D5 -0.80665 -0.00002 -0.00874 0.00507 -0.00369 -0.81034 D6 1.21244 0.00003 -0.00657 0.00189 -0.00467 1.20777 D7 -0.89485 -0.00018 -0.00680 0.00206 -0.00471 -0.89957 D8 1.23016 0.00001 -0.00981 0.00631 -0.00353 1.22663 D9 -3.03393 0.00007 -0.00763 0.00313 -0.00451 -3.03845 D10 2.07743 0.00013 0.00916 0.01169 0.02084 2.09827 D11 -1.04314 0.00013 0.00942 0.01002 0.01944 -1.02370 D12 -0.02079 -0.00007 0.01267 0.00637 0.01904 -0.00176 D13 -3.14136 -0.00007 0.01293 0.00470 0.01764 -3.12373 D14 -2.07316 0.00010 0.01104 0.00917 0.02021 -2.05295 D15 1.08946 0.00009 0.01131 0.00750 0.01881 1.10827 D16 0.27890 -0.00004 -0.00031 -0.02015 -0.02045 0.25845 D17 -2.87388 -0.00051 -0.01403 -0.02619 -0.04022 -2.91410 D18 -1.85829 0.00021 0.00355 -0.02403 -0.02048 -1.87878 D19 1.27211 -0.00026 -0.01016 -0.03007 -0.04026 1.23186 D20 2.41288 0.00013 0.00161 -0.02056 -0.01893 2.39394 D21 -0.73990 -0.00033 -0.01211 -0.02660 -0.03870 -0.77861 D22 3.12908 -0.00062 -0.01478 -0.00062 -0.01539 3.11369 D23 -0.01980 -0.00002 -0.00582 0.00116 -0.00465 -0.02445 D24 -0.00090 -0.00013 -0.00046 0.00566 0.00519 0.00428 D25 3.13340 0.00046 0.00849 0.00744 0.01593 -3.13386 D26 -3.12533 -0.00002 -0.00109 -0.00013 -0.00122 -3.12655 D27 -0.00551 -0.00002 -0.00138 0.00161 0.00023 -0.00528 D28 0.01891 -0.00008 -0.00063 -0.00297 -0.00360 0.01532 D29 3.13874 -0.00008 -0.00092 -0.00123 -0.00215 3.13659 Item Value Threshold Converged? Maximum Force 0.001194 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.071050 0.001800 NO RMS Displacement 0.019196 0.001200 NO Predicted change in Energy=-4.486640D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479432 0.666109 -1.010570 2 6 0 -0.403245 -0.599845 -0.915454 3 6 0 -1.485606 -0.573554 0.145097 4 6 0 -1.934437 0.476579 0.801044 5 6 0 2.724948 0.827122 0.079791 6 6 0 1.411811 0.791561 0.171488 7 1 0 1.063862 0.613744 -1.922623 8 1 0 -0.883013 -0.770730 -1.876987 9 1 0 -1.934028 -1.533086 0.339675 10 1 0 -2.727374 0.385162 1.518784 11 1 0 3.350377 0.903618 0.948862 12 1 0 0.943296 0.834843 1.137691 13 1 0 3.230558 0.781551 -0.867602 14 1 0 -1.543938 1.465276 0.657110 15 1 0 0.241630 -1.454274 -0.735025 16 1 0 -0.153552 1.544205 -1.086401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546223 0.000000 3 C 2.594939 1.515575 0.000000 4 C 3.024009 2.539607 1.317002 0.000000 5 C 2.501430 3.579433 4.437896 4.727891 0.000000 6 C 1.510739 2.532170 3.203008 3.419492 1.316815 7 H 1.084500 2.153971 3.490692 4.053020 2.610440 8 H 2.161351 1.088083 2.119156 3.135781 4.404485 9 H 3.533329 2.188512 1.076868 2.061945 5.229166 10 H 4.093919 3.506755 2.085219 1.073433 5.656310 11 H 3.483980 4.452612 5.120040 5.304099 1.073452 12 H 2.204239 2.843749 2.977984 2.919423 2.072075 13 H 2.757256 3.887810 5.010396 5.436410 1.074836 14 H 2.741140 2.835289 2.102947 1.072720 4.354759 15 H 2.151395 1.085572 2.129231 3.289828 3.469230 16 H 1.085114 2.165299 2.788523 2.806033 3.187471 6 7 8 9 10 6 C 0.000000 7 H 2.130256 0.000000 8 H 3.450105 2.389387 0.000000 9 H 4.077611 4.325993 2.568932 0.000000 10 H 4.371867 5.125330 4.033487 2.387335 0.000000 11 H 2.091627 3.682066 5.358214 5.850947 6.126391 12 H 1.074676 3.070659 3.873184 3.810894 3.717696 13 H 2.094671 2.415740 4.511086 5.786883 6.430312 14 H 3.070207 3.765734 3.443573 3.040248 1.819245 15 H 2.689771 2.522529 1.742449 2.427896 4.156701 16 H 2.144556 1.745601 2.552658 3.830602 3.841215 11 12 13 14 15 11 H 0.000000 12 H 2.415456 0.000000 13 H 1.824500 3.042303 0.000000 14 H 4.935068 2.610505 5.058461 0.000000 15 H 4.249640 3.039648 3.734994 3.694599 0.000000 16 H 4.102459 2.579313 3.475876 2.231419 3.044751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507837 0.569623 0.676793 2 6 0 -0.650366 1.089509 -0.205869 3 6 0 -1.794106 0.121658 -0.434105 4 6 0 -2.047224 -0.985645 0.232457 5 6 0 2.612931 -0.379139 -0.285280 6 6 0 1.325085 -0.485034 -0.031822 7 1 0 1.149314 1.405136 0.934798 8 1 0 -1.061520 1.991164 0.243457 9 1 0 -2.470328 0.417091 -1.218380 10 1 0 -2.905184 -1.588165 0.001954 11 1 0 3.151990 -1.148710 -0.804390 12 1 0 0.788429 -1.358990 -0.352960 13 1 0 3.183133 0.480924 0.015443 14 1 0 -1.425155 -1.341438 1.030686 15 1 0 -0.242774 1.381568 -1.168696 16 1 0 0.107156 0.175586 1.605050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3709437 1.9561586 1.7391169 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1726639616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689611543 A.U. after 10 cycles Convg = 0.6703D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128709 -0.000353464 0.000212847 2 6 0.000153740 0.000121585 0.000015126 3 6 -0.000327120 0.000286397 0.000084335 4 6 0.000179534 -0.000361212 -0.000219771 5 6 -0.000566496 -0.000069213 0.000011739 6 6 0.000677305 0.000215572 -0.000136441 7 1 -0.000017532 0.000033433 0.000041120 8 1 0.000031899 0.000048512 -0.000013155 9 1 0.000030140 0.000045354 0.000129658 10 1 0.000009583 -0.000013083 -0.000034579 11 1 -0.000006730 0.000067878 0.000008897 12 1 -0.000106560 -0.000087607 -0.000049596 13 1 0.000000126 -0.000006715 0.000019423 14 1 0.000131005 -0.000002625 0.000003007 15 1 -0.000035451 -0.000079725 -0.000050095 16 1 -0.000024735 0.000154914 -0.000022515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677305 RMS 0.000181959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000574506 RMS 0.000135381 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.08D-05 DEPred=-4.49D-05 R= 9.10D-01 SS= 1.41D+00 RLast= 9.47D-02 DXNew= 2.4000D+00 2.8409D-01 Trust test= 9.10D-01 RLast= 9.47D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00197 0.00588 0.01251 0.01832 Eigenvalues --- 0.02644 0.02683 0.02743 0.03407 0.03769 Eigenvalues --- 0.04607 0.05309 0.05342 0.09441 0.09695 Eigenvalues --- 0.12734 0.13602 0.14684 0.15905 0.16001 Eigenvalues --- 0.16001 0.16085 0.16470 0.20892 0.21250 Eigenvalues --- 0.22086 0.25463 0.28107 0.28726 0.32647 Eigenvalues --- 0.36952 0.37205 0.37221 0.37225 0.37230 Eigenvalues --- 0.37230 0.37249 0.37266 0.37431 0.37726 Eigenvalues --- 0.54104 0.56905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.42583626D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85925 0.04695 0.17445 -0.19511 0.11446 Iteration 1 RMS(Cart)= 0.00756725 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92194 -0.00014 -0.00014 -0.00016 -0.00029 2.92164 R2 2.85488 -0.00011 -0.00031 0.00016 -0.00015 2.85473 R3 2.04941 -0.00005 0.00014 -0.00022 -0.00008 2.04933 R4 2.05057 0.00014 0.00035 0.00004 0.00039 2.05096 R5 2.86402 -0.00004 -0.00056 0.00045 -0.00011 2.86391 R6 2.05618 -0.00001 0.00018 -0.00020 -0.00002 2.05616 R7 2.05143 0.00003 0.00013 -0.00003 0.00010 2.05153 R8 2.48877 -0.00053 -0.00070 0.00008 -0.00062 2.48815 R9 2.03499 -0.00003 -0.00004 0.00005 0.00001 2.03499 R10 2.02849 -0.00003 0.00004 -0.00008 -0.00004 2.02845 R11 2.02715 0.00004 0.00015 0.00000 0.00015 2.02730 R12 2.48842 -0.00057 -0.00064 -0.00003 -0.00066 2.48776 R13 2.02853 0.00001 0.00004 -0.00001 0.00003 2.02856 R14 2.03114 -0.00002 0.00007 -0.00008 -0.00002 2.03113 R15 2.03084 0.00000 0.00000 -0.00004 -0.00005 2.03079 A1 1.95215 0.00022 -0.00004 0.00184 0.00179 1.95394 A2 1.89635 -0.00002 -0.00126 0.00152 0.00026 1.89660 A3 1.91117 -0.00003 0.00035 -0.00071 -0.00036 1.91081 A4 1.90651 -0.00005 0.00047 -0.00091 -0.00045 1.90606 A5 1.92570 -0.00013 0.00032 -0.00114 -0.00082 1.92488 A6 1.86989 0.00000 0.00015 -0.00066 -0.00051 1.86939 A7 2.02253 -0.00033 -0.00067 -0.00027 -0.00094 2.02159 A8 1.90279 -0.00001 -0.00045 -0.00053 -0.00097 1.90182 A9 1.89180 0.00020 0.00046 0.00096 0.00141 1.89322 A10 1.88201 0.00016 -0.00024 0.00022 0.00000 1.88200 A11 1.89820 0.00006 0.00032 0.00048 0.00080 1.89900 A12 1.86001 -0.00006 0.00067 -0.00095 -0.00027 1.85973 A13 2.22150 -0.00033 -0.00051 -0.00061 -0.00110 2.22040 A14 1.99146 0.00025 0.00009 0.00073 0.00085 1.99231 A15 2.06983 0.00008 0.00032 -0.00002 0.00032 2.07015 A16 2.11398 0.00003 0.00009 0.00023 0.00032 2.11429 A17 2.14602 -0.00010 0.00012 -0.00070 -0.00058 2.14544 A18 2.02318 0.00007 -0.00021 0.00048 0.00027 2.02345 A19 2.12534 -0.00002 0.00013 -0.00021 -0.00007 2.12526 A20 2.12860 0.00002 0.00015 0.00009 0.00023 2.12884 A21 2.02924 0.00000 -0.00028 0.00012 -0.00016 2.02908 A22 2.16905 0.00011 0.00042 0.00007 0.00049 2.16954 A23 2.02389 -0.00018 -0.00049 -0.00043 -0.00092 2.02297 A24 2.09008 0.00007 0.00006 0.00037 0.00043 2.09051 D1 1.24070 -0.00004 -0.00062 0.00115 0.00053 1.24123 D2 -2.91629 -0.00008 -0.00172 0.00083 -0.00089 -2.91718 D3 -0.89818 -0.00005 -0.00092 -0.00005 -0.00097 -0.89915 D4 -2.93654 0.00002 -0.00092 0.00218 0.00128 -2.93526 D5 -0.81034 -0.00002 -0.00201 0.00187 -0.00015 -0.81048 D6 1.20777 0.00002 -0.00121 0.00099 -0.00022 1.20755 D7 -0.89957 0.00000 -0.00125 0.00186 0.00061 -0.89895 D8 1.22663 -0.00004 -0.00235 0.00155 -0.00081 1.22582 D9 -3.03845 -0.00001 -0.00155 0.00066 -0.00089 -3.03933 D10 2.09827 0.00004 0.00026 0.01141 0.01167 2.10994 D11 -1.02370 0.00004 0.00044 0.01095 0.01139 -1.01231 D12 -0.00176 -0.00004 0.00156 0.00894 0.01050 0.00874 D13 -3.12373 -0.00003 0.00174 0.00849 0.01022 -3.11351 D14 -2.05295 0.00006 0.00090 0.01096 0.01186 -2.04109 D15 1.10827 0.00006 0.00108 0.01050 0.01159 1.11985 D16 0.25845 -0.00013 0.00402 -0.01050 -0.00648 0.25197 D17 -2.91410 -0.00006 0.00267 -0.00640 -0.00373 -2.91784 D18 -1.87878 -0.00001 0.00524 -0.00980 -0.00456 -1.88334 D19 1.23186 0.00006 0.00389 -0.00570 -0.00182 1.23004 D20 2.39394 -0.00006 0.00440 -0.00905 -0.00465 2.38929 D21 -0.77861 0.00002 0.00305 -0.00495 -0.00191 -0.78052 D22 3.11369 0.00002 -0.00224 0.00339 0.00115 3.11484 D23 -0.02445 -0.00004 -0.00110 0.00084 -0.00026 -0.02471 D24 0.00428 -0.00005 -0.00082 -0.00089 -0.00171 0.00258 D25 -3.13386 -0.00012 0.00032 -0.00343 -0.00312 -3.13698 D26 -3.12655 -0.00006 -0.00024 -0.00188 -0.00212 -3.12868 D27 -0.00528 -0.00006 -0.00044 -0.00142 -0.00185 -0.00714 D28 0.01532 0.00000 0.00019 -0.00115 -0.00095 0.01436 D29 3.13659 -0.00001 0.00000 -0.00068 -0.00068 3.13591 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.029839 0.001800 NO RMS Displacement 0.007566 0.001200 NO Predicted change in Energy=-3.905491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479826 0.661183 -1.010042 2 6 0 -0.405274 -0.602970 -0.916014 3 6 0 -1.488923 -0.573011 0.143042 4 6 0 -1.930297 0.478391 0.801352 5 6 0 2.724342 0.834002 0.080450 6 6 0 1.411905 0.787195 0.172091 7 1 0 1.064837 0.608297 -1.921643 8 1 0 -0.884385 -0.771596 -1.878262 9 1 0 -1.943038 -1.530206 0.335948 10 1 0 -2.724099 0.391199 1.518629 11 1 0 3.349157 0.912368 0.949817 12 1 0 0.942819 0.821134 1.138361 13 1 0 3.230381 0.797342 -0.867090 14 1 0 -1.531340 1.464246 0.660561 15 1 0 0.236652 -1.459711 -0.735718 16 1 0 -0.151841 1.540419 -1.086603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546067 0.000000 3 C 2.593995 1.515517 0.000000 4 C 3.020472 2.538578 1.316673 0.000000 5 C 2.501378 3.585014 4.442432 4.723539 0.000000 6 C 1.510658 2.533510 3.204031 3.414915 1.316464 7 H 1.084459 2.153992 3.490000 4.049988 2.610225 8 H 2.160494 1.088073 2.119096 3.136355 4.408787 9 H 3.533290 2.189040 1.076872 2.061849 5.238243 10 H 4.090501 3.506110 2.085090 1.073411 5.652428 11 H 3.483848 4.457950 5.124866 5.299340 1.073468 12 H 2.203539 2.840050 2.974504 2.913047 2.071995 13 H 2.757631 3.896313 5.016978 5.433050 1.074827 14 H 2.735070 2.833195 2.102390 1.072800 4.341032 15 H 2.152343 1.085625 2.129804 3.288539 3.480783 16 H 1.085320 2.165050 2.786827 2.802710 3.183310 6 7 8 9 10 6 C 0.000000 7 H 2.129831 0.000000 8 H 3.450612 2.388609 0.000000 9 H 4.080789 4.326340 2.568844 0.000000 10 H 4.367667 5.122366 4.034291 2.387590 0.000000 11 H 2.091284 3.681828 5.362522 5.860915 6.122058 12 H 1.074650 3.069823 3.869816 3.807996 3.711568 13 H 2.094482 2.416072 4.518333 5.799055 6.427476 14 H 3.059362 3.760393 3.444294 3.040002 1.819447 15 H 2.693311 2.523680 1.742306 2.429915 4.156200 16 H 2.144052 1.745407 2.551227 3.828939 3.837246 11 12 13 14 15 11 H 0.000000 12 H 2.415436 0.000000 13 H 1.824415 3.042260 0.000000 14 H 4.920110 2.600644 5.045044 0.000000 15 H 4.260924 3.035309 3.751528 3.691194 0.000000 16 H 4.098589 2.581882 3.469838 2.227420 3.045460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506836 0.571662 0.672643 2 6 0 -0.654615 1.090428 -0.206127 3 6 0 -1.797272 0.120420 -0.430205 4 6 0 -2.040924 -0.990221 0.233678 5 6 0 2.614483 -0.379135 -0.281662 6 6 0 1.325032 -0.481522 -0.036896 7 1 0 1.147609 1.407844 0.930057 8 1 0 -1.065601 1.990603 0.246286 9 1 0 -2.479309 0.415517 -1.209562 10 1 0 -2.897924 -1.595616 0.007274 11 1 0 3.154168 -1.148671 -0.800206 12 1 0 0.786743 -1.351457 -0.366032 13 1 0 3.186094 0.477255 0.026738 14 1 0 -1.410520 -1.346697 1.025142 15 1 0 -0.251544 1.385052 -1.170136 16 1 0 0.109039 0.176376 1.601850 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3730636 1.9575756 1.7383878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2013069090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615323 A.U. after 9 cycles Convg = 0.9429D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031078 -0.000164758 0.000026292 2 6 0.000090472 0.000176252 -0.000076435 3 6 -0.000021349 -0.000084364 0.000067517 4 6 0.000060013 0.000016014 0.000043763 5 6 -0.000115190 0.000033191 0.000006783 6 6 0.000134955 -0.000017626 -0.000028989 7 1 -0.000019052 0.000013326 -0.000019768 8 1 0.000010388 -0.000003075 -0.000009190 9 1 -0.000025951 0.000060407 0.000002681 10 1 -0.000004852 -0.000004621 -0.000030644 11 1 -0.000004570 0.000003286 0.000006460 12 1 -0.000026941 -0.000005590 0.000016887 13 1 -0.000008131 -0.000014274 0.000004696 14 1 -0.000034982 -0.000036651 0.000004102 15 1 -0.000009271 -0.000002683 0.000021126 16 1 0.000005539 0.000031166 -0.000035278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176252 RMS 0.000053775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134674 RMS 0.000032242 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.78D-06 DEPred=-3.91D-06 R= 9.68D-01 SS= 1.41D+00 RLast= 3.01D-02 DXNew= 2.4000D+00 9.0189D-02 Trust test= 9.68D-01 RLast= 3.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00183 0.00605 0.01254 0.01828 Eigenvalues --- 0.02615 0.02686 0.02769 0.03403 0.03894 Eigenvalues --- 0.04606 0.05244 0.05339 0.09500 0.09670 Eigenvalues --- 0.12797 0.13480 0.14565 0.15985 0.16000 Eigenvalues --- 0.16060 0.16105 0.16332 0.20997 0.21774 Eigenvalues --- 0.22129 0.25875 0.28396 0.28900 0.33443 Eigenvalues --- 0.36946 0.37168 0.37210 0.37227 0.37230 Eigenvalues --- 0.37233 0.37242 0.37310 0.37444 0.38218 Eigenvalues --- 0.54222 0.58266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.80536647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13843 -0.07925 -0.05510 0.02670 -0.03077 Iteration 1 RMS(Cart)= 0.00480063 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92164 -0.00013 -0.00010 -0.00055 -0.00065 2.92100 R2 2.85473 -0.00001 0.00003 0.00009 0.00012 2.85485 R3 2.04933 0.00001 -0.00003 0.00004 0.00001 2.04934 R4 2.05096 0.00002 0.00005 0.00010 0.00014 2.05110 R5 2.86391 0.00008 -0.00019 0.00029 0.00010 2.86401 R6 2.05616 0.00000 0.00003 -0.00001 0.00002 2.05618 R7 2.05153 0.00000 0.00008 0.00001 0.00009 2.05162 R8 2.48815 -0.00002 -0.00011 0.00009 -0.00002 2.48813 R9 2.03499 -0.00004 0.00003 -0.00011 -0.00008 2.03492 R10 2.02845 -0.00002 -0.00001 -0.00004 -0.00005 2.02841 R11 2.02730 -0.00005 -0.00001 -0.00013 -0.00013 2.02717 R12 2.48776 -0.00013 -0.00008 -0.00014 -0.00022 2.48754 R13 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R14 2.03113 -0.00001 -0.00001 -0.00001 -0.00002 2.03111 R15 2.03079 0.00003 -0.00001 0.00005 0.00004 2.03083 A1 1.95394 -0.00002 0.00019 0.00017 0.00036 1.95430 A2 1.89660 0.00000 0.00005 -0.00012 -0.00008 1.89653 A3 1.91081 0.00002 -0.00005 -0.00007 -0.00012 1.91069 A4 1.90606 0.00003 -0.00017 0.00027 0.00010 1.90616 A5 1.92488 -0.00001 0.00001 0.00003 0.00004 1.92491 A6 1.86939 -0.00002 -0.00004 -0.00030 -0.00033 1.86905 A7 2.02159 0.00005 0.00008 0.00042 0.00050 2.02210 A8 1.90182 -0.00003 -0.00005 -0.00009 -0.00014 1.90169 A9 1.89322 0.00001 0.00026 -0.00013 0.00013 1.89335 A10 1.88200 0.00002 -0.00013 0.00005 -0.00008 1.88192 A11 1.89900 -0.00005 -0.00007 -0.00029 -0.00036 1.89864 A12 1.85973 0.00001 -0.00011 0.00001 -0.00010 1.85963 A13 2.22040 0.00002 0.00022 0.00013 0.00034 2.22074 A14 1.99231 0.00003 -0.00023 0.00014 -0.00009 1.99221 A15 2.07015 -0.00005 0.00001 -0.00026 -0.00025 2.06990 A16 2.11429 -0.00002 -0.00004 -0.00012 -0.00016 2.11413 A17 2.14544 0.00002 -0.00003 0.00017 0.00014 2.14558 A18 2.02345 0.00000 0.00007 -0.00005 0.00002 2.02347 A19 2.12526 -0.00001 -0.00002 -0.00003 -0.00005 2.12522 A20 2.12884 0.00000 0.00000 0.00001 0.00000 2.12884 A21 2.02908 0.00001 0.00002 0.00002 0.00004 2.02913 A22 2.16954 0.00003 -0.00001 0.00011 0.00010 2.16964 A23 2.02297 -0.00003 0.00001 -0.00006 -0.00005 2.02292 A24 2.09051 0.00000 0.00000 -0.00003 -0.00003 2.09048 D1 1.24123 -0.00005 0.00061 -0.00044 0.00017 1.24140 D2 -2.91718 -0.00002 0.00045 -0.00015 0.00031 -2.91688 D3 -0.89915 -0.00002 0.00044 -0.00025 0.00018 -0.89897 D4 -2.93526 -0.00001 0.00055 -0.00008 0.00047 -2.93479 D5 -0.81048 0.00001 0.00039 0.00021 0.00060 -0.80988 D6 1.20755 0.00001 0.00037 0.00011 0.00048 1.20803 D7 -0.89895 -0.00003 0.00051 -0.00055 -0.00004 -0.89900 D8 1.22582 0.00000 0.00035 -0.00026 0.00009 1.22592 D9 -3.03933 -0.00001 0.00033 -0.00036 -0.00003 -3.03936 D10 2.10994 0.00001 0.00174 0.00335 0.00510 2.11503 D11 -1.01231 0.00001 0.00193 0.00217 0.00410 -1.00821 D12 0.00874 0.00000 0.00168 0.00322 0.00490 0.01364 D13 -3.11351 -0.00001 0.00186 0.00204 0.00390 -3.10960 D14 -2.04109 0.00002 0.00182 0.00340 0.00522 -2.03586 D15 1.11985 0.00001 0.00201 0.00222 0.00423 1.12408 D16 0.25197 -0.00001 -0.00772 -0.00048 -0.00820 0.24377 D17 -2.91784 -0.00002 -0.00819 -0.00008 -0.00828 -2.92611 D18 -1.88334 -0.00002 -0.00761 -0.00069 -0.00830 -1.89164 D19 1.23004 -0.00002 -0.00808 -0.00030 -0.00837 1.22166 D20 2.38929 -0.00001 -0.00737 -0.00058 -0.00795 2.38134 D21 -0.78052 -0.00001 -0.00784 -0.00019 -0.00803 -0.78854 D22 3.11484 -0.00002 -0.00061 0.00008 -0.00053 3.11431 D23 -0.02471 0.00001 -0.00013 0.00059 0.00046 -0.02426 D24 0.00258 -0.00002 -0.00011 -0.00034 -0.00045 0.00213 D25 -3.13698 0.00001 0.00036 0.00017 0.00053 -3.13645 D26 -3.12868 -0.00001 -0.00008 -0.00077 -0.00085 -3.12953 D27 -0.00714 0.00000 -0.00027 0.00045 0.00018 -0.00695 D28 0.01436 -0.00002 0.00005 -0.00132 -0.00127 0.01310 D29 3.13591 -0.00001 -0.00015 -0.00009 -0.00023 3.13567 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.016810 0.001800 NO RMS Displacement 0.004799 0.001200 NO Predicted change in Energy=-5.478340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480221 0.658853 -1.011087 2 6 0 -0.405846 -0.604138 -0.916181 3 6 0 -1.490975 -0.572346 0.141380 4 6 0 -1.927116 0.478448 0.804115 5 6 0 2.723621 0.837559 0.080798 6 6 0 1.411415 0.786252 0.171674 7 1 0 1.065879 0.604229 -1.922174 8 1 0 -0.883788 -0.773803 -1.878837 9 1 0 -1.951311 -1.527570 0.329007 10 1 0 -2.722897 0.392431 1.519300 11 1 0 3.347648 0.917514 0.950592 12 1 0 0.941698 0.818186 1.137729 13 1 0 3.230322 0.802811 -0.866450 14 1 0 -1.522444 1.462636 0.668590 15 1 0 0.235063 -1.461256 -0.733787 16 1 0 -0.150768 1.538478 -1.089790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545725 0.000000 3 C 2.594156 1.515570 0.000000 4 C 3.020393 2.538833 1.316664 0.000000 5 C 2.501398 3.586924 4.444584 4.720329 0.000000 6 C 1.510720 2.533584 3.204774 3.411820 1.316349 7 H 1.084463 2.153635 3.489999 4.050493 2.610450 8 H 2.160096 1.088082 2.119089 3.139251 4.410223 9 H 3.533928 2.188992 1.076831 2.061655 5.245039 10 H 4.090698 3.506202 2.084968 1.073386 5.650840 11 H 3.483852 4.459706 5.127064 5.295032 1.073473 12 H 2.203578 2.838560 2.973918 2.908060 2.071891 13 H 2.757662 3.899192 5.019704 5.430945 1.074817 14 H 2.734603 2.833698 2.102401 1.072731 4.331893 15 H 2.152176 1.085672 2.129622 3.286733 3.484398 16 H 1.085395 2.164718 2.787026 2.804630 3.181773 6 7 8 9 10 6 C 0.000000 7 H 2.129959 0.000000 8 H 3.450554 2.387898 0.000000 9 H 4.084905 4.326179 2.565608 0.000000 10 H 4.366204 5.122835 4.036058 2.387162 0.000000 11 H 2.091157 3.682038 5.363886 5.868881 6.119695 12 H 1.074671 3.069887 3.868656 3.811312 3.708924 13 H 2.094373 2.416362 4.520680 5.805955 6.426589 14 H 3.051550 3.761429 3.449482 3.039831 1.819377 15 H 2.693503 2.523638 1.742286 2.431905 4.154767 16 H 2.144190 1.745255 2.550795 3.828262 3.838831 11 12 13 14 15 11 H 0.000000 12 H 2.415260 0.000000 13 H 1.824435 3.042166 0.000000 14 H 4.908613 2.589865 5.037907 0.000000 15 H 4.264254 3.032781 3.757018 3.688447 0.000000 16 H 4.097276 2.583437 3.467400 2.231401 3.045326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506965 0.574176 0.670599 2 6 0 -0.656146 1.090695 -0.206695 3 6 0 -1.799286 0.120323 -0.427065 4 6 0 -2.037354 -0.993616 0.233288 5 6 0 2.614626 -0.379893 -0.280459 6 6 0 1.324645 -0.480011 -0.038178 7 1 0 1.147629 1.411224 0.925471 8 1 0 -1.066380 1.991676 0.244816 9 1 0 -2.487093 0.418203 -1.200211 10 1 0 -2.895619 -1.598391 0.010160 11 1 0 3.153934 -1.150459 -0.797874 12 1 0 0.785538 -1.349165 -0.368109 13 1 0 3.187046 0.475708 0.028593 14 1 0 -1.401555 -1.353059 1.018979 15 1 0 -0.255201 1.383623 -1.172159 16 1 0 0.111002 0.180599 1.601401 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694963 1.9588957 1.7378541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2088283612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615623 A.U. after 9 cycles Convg = 0.3894D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015310 -0.000054912 0.000037972 2 6 0.000007687 0.000025026 -0.000024769 3 6 -0.000006359 -0.000020846 -0.000002156 4 6 -0.000006808 0.000009998 -0.000029055 5 6 0.000027010 -0.000020130 0.000004040 6 6 -0.000023016 0.000058536 -0.000029894 7 1 0.000014997 0.000011684 -0.000002862 8 1 -0.000006700 -0.000009133 0.000013113 9 1 0.000003827 0.000005078 0.000007201 10 1 0.000006755 -0.000003485 0.000014797 11 1 0.000001345 -0.000003082 -0.000000202 12 1 -0.000001502 -0.000013133 0.000000063 13 1 0.000000961 0.000007651 -0.000000253 14 1 -0.000002169 0.000004156 -0.000005554 15 1 -0.000005132 -0.000013955 0.000000337 16 1 0.000004412 0.000016547 0.000017224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058536 RMS 0.000018033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028370 RMS 0.000011227 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -3.00D-07 DEPred=-5.48D-07 R= 5.47D-01 Trust test= 5.47D-01 RLast= 2.31D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00154 0.00681 0.01299 0.01824 Eigenvalues --- 0.02608 0.02692 0.02828 0.03340 0.03904 Eigenvalues --- 0.04575 0.05207 0.05341 0.09487 0.09685 Eigenvalues --- 0.12776 0.13423 0.14537 0.15911 0.15999 Eigenvalues --- 0.16024 0.16085 0.16232 0.20698 0.21695 Eigenvalues --- 0.22005 0.25606 0.28339 0.29055 0.33047 Eigenvalues --- 0.36938 0.37111 0.37212 0.37227 0.37230 Eigenvalues --- 0.37233 0.37254 0.37285 0.37444 0.38094 Eigenvalues --- 0.54376 0.59416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.01345268D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60571 0.44529 -0.04382 -0.01312 0.00594 Iteration 1 RMS(Cart)= 0.00192142 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92100 0.00001 0.00025 -0.00023 0.00002 2.92101 R2 2.85485 -0.00002 -0.00008 0.00001 -0.00007 2.85478 R3 2.04934 0.00001 0.00000 0.00002 0.00002 2.04936 R4 2.05110 0.00001 -0.00003 0.00005 0.00001 2.05111 R5 2.86401 -0.00001 -0.00004 0.00011 0.00007 2.86408 R6 2.05618 -0.00001 0.00000 -0.00002 -0.00002 2.05615 R7 2.05162 0.00001 -0.00003 0.00001 -0.00002 2.05160 R8 2.48813 0.00000 -0.00003 0.00002 0.00000 2.48813 R9 2.03492 0.00000 0.00003 -0.00006 -0.00003 2.03489 R10 2.02841 0.00001 0.00002 -0.00001 0.00001 2.02841 R11 2.02717 0.00000 0.00007 -0.00005 0.00001 2.02718 R12 2.48754 0.00003 0.00005 -0.00003 0.00001 2.48755 R13 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R14 2.03111 0.00000 0.00001 -0.00001 0.00000 2.03111 R15 2.03083 0.00000 -0.00001 0.00002 0.00001 2.03085 A1 1.95430 0.00003 -0.00004 0.00008 0.00004 1.95434 A2 1.89653 0.00001 0.00007 0.00004 0.00011 1.89664 A3 1.91069 0.00000 0.00002 0.00003 0.00005 1.91074 A4 1.90616 -0.00002 -0.00004 0.00008 0.00003 1.90620 A5 1.92491 -0.00002 -0.00009 -0.00013 -0.00022 1.92470 A6 1.86905 0.00000 0.00008 -0.00010 -0.00002 1.86903 A7 2.02210 -0.00003 -0.00027 0.00002 -0.00025 2.02185 A8 1.90169 0.00003 -0.00001 0.00011 0.00011 1.90179 A9 1.89335 0.00001 0.00003 0.00000 0.00003 1.89338 A10 1.88192 -0.00001 0.00008 0.00003 0.00011 1.88204 A11 1.89864 0.00001 0.00018 -0.00019 -0.00001 1.89863 A12 1.85963 -0.00001 0.00000 0.00003 0.00003 1.85966 A13 2.22074 -0.00003 -0.00021 -0.00007 -0.00028 2.22046 A14 1.99221 0.00002 0.00009 0.00016 0.00025 1.99246 A15 2.06990 0.00001 0.00012 -0.00009 0.00003 2.06993 A16 2.11413 0.00000 0.00010 -0.00008 0.00002 2.11415 A17 2.14558 0.00000 -0.00008 0.00005 -0.00003 2.14555 A18 2.02347 0.00000 -0.00001 0.00002 0.00001 2.02348 A19 2.12522 0.00000 0.00002 -0.00003 0.00000 2.12522 A20 2.12884 0.00000 0.00002 -0.00002 0.00001 2.12885 A21 2.02913 0.00000 -0.00005 0.00004 0.00000 2.02912 A22 2.16964 0.00001 0.00002 0.00005 0.00006 2.16970 A23 2.02292 -0.00001 -0.00007 -0.00004 -0.00011 2.02281 A24 2.09048 0.00000 0.00005 -0.00001 0.00004 2.09052 D1 1.24140 0.00001 -0.00043 -0.00044 -0.00087 1.24052 D2 -2.91688 0.00000 -0.00051 -0.00030 -0.00082 -2.91769 D3 -0.89897 0.00001 -0.00050 -0.00021 -0.00071 -0.89968 D4 -2.93479 0.00000 -0.00046 -0.00027 -0.00073 -2.93553 D5 -0.80988 -0.00001 -0.00054 -0.00013 -0.00068 -0.81056 D6 1.20803 0.00000 -0.00053 -0.00004 -0.00057 1.20746 D7 -0.89900 0.00001 -0.00031 -0.00035 -0.00066 -0.89966 D8 1.22592 0.00000 -0.00039 -0.00021 -0.00061 1.22531 D9 -3.03936 0.00001 -0.00038 -0.00012 -0.00050 -3.03986 D10 2.11503 0.00000 -0.00142 0.00141 -0.00001 2.11503 D11 -1.00821 0.00001 -0.00103 0.00153 0.00050 -1.00771 D12 0.01364 -0.00002 -0.00145 0.00126 -0.00019 0.01345 D13 -3.10960 0.00000 -0.00107 0.00138 0.00031 -3.10929 D14 -2.03586 0.00000 -0.00147 0.00141 -0.00006 -2.03593 D15 1.12408 0.00001 -0.00109 0.00153 0.00044 1.12452 D16 0.24377 0.00002 0.00299 0.00132 0.00432 0.24809 D17 -2.92611 0.00002 0.00295 0.00123 0.00417 -2.92194 D18 -1.89164 0.00000 0.00312 0.00114 0.00426 -1.88738 D19 1.22166 0.00000 0.00307 0.00104 0.00412 1.22578 D20 2.38134 0.00001 0.00298 0.00119 0.00417 2.38552 D21 -0.78854 0.00001 0.00294 0.00109 0.00403 -0.78451 D22 3.11431 0.00001 0.00007 -0.00001 0.00006 3.11437 D23 -0.02426 0.00001 -0.00027 0.00028 0.00001 -0.02425 D24 0.00213 0.00001 0.00012 0.00008 0.00021 0.00233 D25 -3.13645 0.00001 -0.00022 0.00038 0.00016 -3.13629 D26 -3.12953 0.00001 0.00023 0.00006 0.00029 -3.12924 D27 -0.00695 0.00000 -0.00017 -0.00007 -0.00024 -0.00719 D28 0.01310 0.00001 0.00044 -0.00007 0.00038 0.01347 D29 3.13567 0.00000 0.00004 -0.00019 -0.00015 3.13552 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007530 0.001800 NO RMS Displacement 0.001922 0.001200 NO Predicted change in Energy=-1.512955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480278 0.659116 -1.010750 2 6 0 -0.405975 -0.603796 -0.916384 3 6 0 -1.490101 -0.572533 0.142275 4 6 0 -1.928084 0.478779 0.802966 5 6 0 2.723882 0.836965 0.080891 6 6 0 1.411672 0.785788 0.171886 7 1 0 1.065739 0.605063 -1.922008 8 1 0 -0.884788 -0.772490 -1.878765 9 1 0 -1.947962 -1.528399 0.332578 10 1 0 -2.722834 0.392548 1.519276 11 1 0 3.348024 0.916133 0.950675 12 1 0 0.942041 0.816804 1.138021 13 1 0 3.230465 0.802972 -0.866446 14 1 0 -1.525950 1.463620 0.664606 15 1 0 0.234862 -1.461224 -0.735267 16 1 0 -0.150547 1.538938 -1.088674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545735 0.000000 3 C 2.593997 1.515608 0.000000 4 C 3.020313 2.538691 1.316662 0.000000 5 C 2.501413 3.586970 4.443884 4.721279 0.000000 6 C 1.510685 2.533598 3.204091 3.412695 1.316356 7 H 1.084472 2.153732 3.490031 4.050236 2.610521 8 H 2.160173 1.088070 2.119196 3.137805 4.410566 9 H 3.533568 2.189183 1.076815 2.061656 5.242559 10 H 4.090478 3.506135 2.084980 1.073389 5.650944 11 H 3.483851 4.459664 5.126119 5.296264 1.073473 12 H 2.203476 2.838280 2.972723 2.909319 2.071929 13 H 2.757725 3.899383 5.019291 5.431636 1.074816 14 H 2.734775 2.833387 2.102388 1.072737 4.335261 15 H 2.152199 1.085660 2.129636 3.287569 3.484682 16 H 1.085402 2.164772 2.787105 2.803904 3.181664 6 7 8 9 10 6 C 0.000000 7 H 2.129959 0.000000 8 H 3.450671 2.388321 0.000000 9 H 4.082698 4.326340 2.567445 0.000000 10 H 4.366261 5.122586 4.035147 2.387198 0.000000 11 H 2.091163 3.682105 5.364128 5.865599 6.119867 12 H 1.074678 3.069840 3.868353 3.807996 3.708997 13 H 2.094382 2.416489 4.521303 5.804228 6.426654 14 H 3.054808 3.760924 3.446739 3.039821 1.819392 15 H 2.693859 2.523540 1.742285 2.430952 4.155406 16 H 2.144009 1.745257 2.550696 3.828735 3.838265 11 12 13 14 15 11 H 0.000000 12 H 2.415310 0.000000 13 H 1.824432 3.042198 0.000000 14 H 4.912963 2.594893 5.040244 0.000000 15 H 4.264506 3.032941 3.757318 3.689826 0.000000 16 H 4.097173 2.583292 3.467315 2.229663 3.045391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506923 0.573770 0.670749 2 6 0 -0.656021 1.090748 -0.206514 3 6 0 -1.798477 0.119833 -0.428292 4 6 0 -2.038302 -0.992561 0.234024 5 6 0 2.614727 -0.380002 -0.280329 6 6 0 1.324690 -0.480113 -0.038305 7 1 0 1.147581 1.410628 0.926297 8 1 0 -1.066902 1.991073 0.245691 9 1 0 -2.484071 0.415800 -1.204112 10 1 0 -2.895742 -1.598090 0.009761 11 1 0 3.154004 -1.150282 -0.798205 12 1 0 0.785426 -1.348848 -0.369100 13 1 0 3.187242 0.475263 0.029474 14 1 0 -1.404770 -1.349952 1.022487 15 1 0 -0.254824 1.384781 -1.171523 16 1 0 0.110816 0.179574 1.601236 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3703255 1.9585220 1.7380290 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2082325556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615752 A.U. after 8 cycles Convg = 0.5282D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013556 -0.000004799 0.000004768 2 6 0.000015662 0.000011646 0.000001656 3 6 -0.000006229 -0.000004484 -0.000007206 4 6 -0.000010286 0.000008893 -0.000008358 5 6 0.000015957 -0.000002034 0.000002030 6 6 -0.000012820 -0.000017263 -0.000004347 7 1 0.000004796 0.000006218 -0.000001835 8 1 -0.000004701 -0.000006276 0.000003467 9 1 0.000003261 -0.000000973 0.000001649 10 1 0.000000998 -0.000000768 0.000006643 11 1 0.000000140 0.000001419 -0.000000590 12 1 -0.000002287 0.000007576 -0.000001345 13 1 0.000000972 0.000002706 -0.000000914 14 1 0.000001625 -0.000001452 0.000008397 15 1 0.000002169 -0.000003449 -0.000000401 16 1 0.000004300 0.000003039 -0.000003613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017263 RMS 0.000006662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017060 RMS 0.000005065 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.29D-07 DEPred=-1.51D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.05D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00184 0.00678 0.01373 0.01855 Eigenvalues --- 0.02616 0.02684 0.02849 0.03476 0.03939 Eigenvalues --- 0.04581 0.05195 0.05346 0.09216 0.09666 Eigenvalues --- 0.12810 0.13492 0.14497 0.15867 0.15999 Eigenvalues --- 0.16012 0.16098 0.16281 0.20799 0.21923 Eigenvalues --- 0.22781 0.25956 0.28175 0.28841 0.33891 Eigenvalues --- 0.36922 0.37055 0.37207 0.37224 0.37227 Eigenvalues --- 0.37234 0.37249 0.37254 0.37445 0.38445 Eigenvalues --- 0.54367 0.60282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.06728030D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79543 0.15289 0.04388 0.00303 0.00477 Iteration 1 RMS(Cart)= 0.00026136 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92101 0.00000 0.00004 -0.00004 -0.00001 2.92101 R2 2.85478 0.00000 0.00000 -0.00002 -0.00002 2.85476 R3 2.04936 0.00000 0.00000 0.00001 0.00001 2.04936 R4 2.05111 0.00000 -0.00001 0.00001 0.00000 2.05111 R5 2.86408 0.00001 -0.00001 0.00002 0.00001 2.86409 R6 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R7 2.05160 0.00000 0.00000 0.00001 0.00001 2.05161 R8 2.48813 0.00001 0.00000 0.00002 0.00002 2.48815 R9 2.03489 0.00000 0.00001 -0.00001 0.00000 2.03489 R10 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 R11 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R12 2.48755 0.00002 0.00000 0.00003 0.00003 2.48758 R13 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.03085 0.00000 -0.00001 0.00001 0.00000 2.03085 A1 1.95434 -0.00001 -0.00005 0.00000 -0.00004 1.95430 A2 1.89664 0.00001 -0.00003 0.00006 0.00003 1.89667 A3 1.91074 0.00001 0.00000 0.00007 0.00007 1.91081 A4 1.90620 0.00000 0.00000 -0.00004 -0.00004 1.90616 A5 1.92470 0.00000 0.00005 -0.00004 0.00001 1.92471 A6 1.86903 0.00000 0.00002 -0.00005 -0.00003 1.86901 A7 2.02185 0.00001 0.00004 0.00000 0.00004 2.02189 A8 1.90179 0.00000 -0.00001 0.00007 0.00006 1.90185 A9 1.89338 0.00000 -0.00004 0.00003 -0.00001 1.89338 A10 1.88204 -0.00001 -0.00003 -0.00003 -0.00006 1.88198 A11 1.89863 0.00000 0.00002 -0.00004 -0.00002 1.89861 A12 1.85966 0.00000 0.00001 -0.00004 -0.00003 1.85963 A13 2.22046 0.00001 0.00005 0.00000 0.00005 2.22051 A14 1.99246 -0.00001 -0.00004 0.00001 -0.00004 1.99243 A15 2.06993 -0.00001 0.00000 -0.00001 -0.00001 2.06991 A16 2.11415 0.00000 0.00000 -0.00001 -0.00001 2.11414 A17 2.14555 0.00001 0.00001 0.00002 0.00003 2.14558 A18 2.02348 0.00000 -0.00001 -0.00001 -0.00002 2.02346 A19 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A20 2.12885 0.00000 0.00000 0.00001 0.00000 2.12885 A21 2.02912 0.00000 0.00000 -0.00001 -0.00001 2.02911 A22 2.16970 0.00000 -0.00002 0.00004 0.00002 2.16972 A23 2.02281 0.00000 0.00003 -0.00005 -0.00002 2.02279 A24 2.09052 0.00000 -0.00001 0.00001 0.00000 2.09052 D1 1.24052 0.00000 0.00019 -0.00005 0.00014 1.24066 D2 -2.91769 0.00000 0.00018 -0.00004 0.00014 -2.91755 D3 -0.89968 0.00000 0.00017 -0.00003 0.00014 -0.89954 D4 -2.93553 0.00000 0.00014 -0.00006 0.00008 -2.93544 D5 -0.81056 0.00000 0.00013 -0.00004 0.00009 -0.81047 D6 1.20746 0.00000 0.00012 -0.00003 0.00008 1.20754 D7 -0.89966 0.00000 0.00016 -0.00005 0.00010 -0.89956 D8 1.22531 0.00000 0.00014 -0.00003 0.00011 1.22542 D9 -3.03986 0.00000 0.00013 -0.00003 0.00010 -3.03976 D10 2.11503 0.00000 -0.00045 0.00001 -0.00044 2.11459 D11 -1.00771 0.00000 -0.00050 -0.00009 -0.00058 -1.00829 D12 0.01345 0.00000 -0.00039 -0.00004 -0.00043 0.01302 D13 -3.10929 0.00000 -0.00043 -0.00014 -0.00057 -3.10986 D14 -2.03593 0.00000 -0.00045 0.00007 -0.00037 -2.03630 D15 1.12452 0.00000 -0.00049 -0.00003 -0.00052 1.12401 D16 0.24809 0.00000 -0.00031 0.00006 -0.00026 0.24783 D17 -2.92194 0.00000 -0.00020 0.00002 -0.00019 -2.92213 D18 -1.88738 -0.00001 -0.00031 -0.00001 -0.00032 -1.88770 D19 1.22578 0.00000 -0.00020 -0.00005 -0.00025 1.22552 D20 2.38552 0.00000 -0.00032 0.00007 -0.00025 2.38527 D21 -0.78451 0.00000 -0.00021 0.00003 -0.00018 -0.78470 D22 3.11437 0.00001 0.00008 0.00009 0.00017 3.11455 D23 -0.02425 0.00000 0.00000 -0.00012 -0.00012 -0.02437 D24 0.00233 0.00000 -0.00003 0.00014 0.00011 0.00244 D25 -3.13629 -0.00001 -0.00011 -0.00007 -0.00019 -3.13648 D26 -3.12924 0.00000 0.00001 -0.00009 -0.00008 -3.12932 D27 -0.00719 0.00000 0.00005 0.00001 0.00006 -0.00713 D28 0.01347 0.00000 0.00001 0.00002 0.00004 0.01351 D29 3.13552 0.00000 0.00006 0.00012 0.00018 3.13570 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-8.452527D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5107 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0845 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5156 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0881 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3167 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0727 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0735 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0748 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9755 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6693 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.4775 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.217 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.277 -DE/DX = 0.0 ! ! A6 A(7,1,16) 107.0878 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8435 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9646 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.4828 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.8327 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.7833 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.5507 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.223 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.1598 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.598 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.1321 -DE/DX = 0.0 ! ! A17 A(3,4,14) 122.9308 -DE/DX = 0.0 ! ! A18 A(10,4,14) 115.9369 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.7659 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.974 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2601 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.3149 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.8982 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.7782 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 71.0767 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.1715 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -51.5477 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -168.1932 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -46.4414 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 69.1823 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -51.5467 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 70.2051 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -174.1712 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 121.1822 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -57.7374 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 0.7703 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -178.1493 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -116.6499 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 64.4305 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.2144 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -167.415 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -108.1387 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 70.2319 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 136.6801 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -44.9493 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 178.4404 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -1.3894 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.1337 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) -179.6961 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.2922 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.4119 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.772 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.6523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480278 0.659116 -1.010750 2 6 0 -0.405975 -0.603796 -0.916384 3 6 0 -1.490101 -0.572533 0.142275 4 6 0 -1.928084 0.478779 0.802966 5 6 0 2.723882 0.836965 0.080891 6 6 0 1.411672 0.785788 0.171886 7 1 0 1.065739 0.605063 -1.922008 8 1 0 -0.884788 -0.772490 -1.878765 9 1 0 -1.947962 -1.528399 0.332578 10 1 0 -2.722834 0.392548 1.519276 11 1 0 3.348024 0.916133 0.950675 12 1 0 0.942041 0.816804 1.138021 13 1 0 3.230465 0.802972 -0.866446 14 1 0 -1.525950 1.463620 0.664606 15 1 0 0.234862 -1.461224 -0.735267 16 1 0 -0.150547 1.538938 -1.088674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545735 0.000000 3 C 2.593997 1.515608 0.000000 4 C 3.020313 2.538691 1.316662 0.000000 5 C 2.501413 3.586970 4.443884 4.721279 0.000000 6 C 1.510685 2.533598 3.204091 3.412695 1.316356 7 H 1.084472 2.153732 3.490031 4.050236 2.610521 8 H 2.160173 1.088070 2.119196 3.137805 4.410566 9 H 3.533568 2.189183 1.076815 2.061656 5.242559 10 H 4.090478 3.506135 2.084980 1.073389 5.650944 11 H 3.483851 4.459664 5.126119 5.296264 1.073473 12 H 2.203476 2.838280 2.972723 2.909319 2.071929 13 H 2.757725 3.899383 5.019291 5.431636 1.074816 14 H 2.734775 2.833387 2.102388 1.072737 4.335261 15 H 2.152199 1.085660 2.129636 3.287569 3.484682 16 H 1.085402 2.164772 2.787105 2.803904 3.181664 6 7 8 9 10 6 C 0.000000 7 H 2.129959 0.000000 8 H 3.450671 2.388321 0.000000 9 H 4.082698 4.326340 2.567445 0.000000 10 H 4.366261 5.122586 4.035147 2.387198 0.000000 11 H 2.091163 3.682105 5.364128 5.865599 6.119867 12 H 1.074678 3.069840 3.868353 3.807996 3.708997 13 H 2.094382 2.416489 4.521303 5.804228 6.426654 14 H 3.054808 3.760924 3.446739 3.039821 1.819392 15 H 2.693859 2.523540 1.742285 2.430952 4.155406 16 H 2.144009 1.745257 2.550696 3.828735 3.838265 11 12 13 14 15 11 H 0.000000 12 H 2.415310 0.000000 13 H 1.824432 3.042198 0.000000 14 H 4.912963 2.594893 5.040244 0.000000 15 H 4.264506 3.032941 3.757318 3.689826 0.000000 16 H 4.097173 2.583292 3.467315 2.229663 3.045391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506923 0.573770 0.670749 2 6 0 -0.656021 1.090748 -0.206514 3 6 0 -1.798477 0.119833 -0.428292 4 6 0 -2.038302 -0.992561 0.234024 5 6 0 2.614727 -0.380002 -0.280329 6 6 0 1.324690 -0.480113 -0.038305 7 1 0 1.147581 1.410628 0.926297 8 1 0 -1.066902 1.991073 0.245691 9 1 0 -2.484071 0.415800 -1.204112 10 1 0 -2.895742 -1.598090 0.009761 11 1 0 3.154004 -1.150282 -0.798205 12 1 0 0.785426 -1.348848 -0.369100 13 1 0 3.187242 0.475263 0.029474 14 1 0 -1.404770 -1.349952 1.022487 15 1 0 -0.254824 1.384781 -1.171523 16 1 0 0.110816 0.179574 1.601236 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3703255 1.9585220 1.7380290 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62566 -0.60942 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52492 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19533 0.27460 0.29111 0.30967 Alpha virt. eigenvalues -- 0.32085 0.33599 0.35591 0.37049 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41997 0.51302 0.51742 Alpha virt. eigenvalues -- 0.59879 0.62281 0.84389 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01179 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07262 1.10383 1.11516 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18127 1.20420 1.30082 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37845 1.39152 1.39465 1.40809 1.43768 Alpha virt. eigenvalues -- 1.45596 1.47228 1.59948 1.64422 1.66547 Alpha virt. eigenvalues -- 1.73583 1.75850 1.99740 2.06049 2.29485 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435326 0.254590 -0.071685 -0.004271 -0.080310 0.270657 2 C 0.254590 5.452436 0.264584 -0.069942 0.000546 -0.092469 3 C -0.071685 0.264584 5.257859 0.543303 0.000150 0.001987 4 C -0.004271 -0.069942 0.543303 5.213225 0.000082 -0.000784 5 C -0.080310 0.000546 0.000150 0.000082 5.197641 0.543244 6 C 0.270657 -0.092469 0.001987 -0.000784 0.543244 5.292474 7 H 0.396048 -0.039844 0.003142 -0.000040 0.001764 -0.051086 8 H -0.039101 0.384882 -0.049777 -0.000077 -0.000017 0.003913 9 H 0.002176 -0.040837 0.403748 -0.045092 0.000000 -0.000077 10 H 0.000041 0.002439 -0.051108 0.397769 0.000000 -0.000007 11 H 0.002684 -0.000075 0.000001 0.000000 0.396616 -0.051677 12 H -0.037758 -0.001416 0.002488 0.001915 -0.039348 0.396218 13 H -0.001778 0.000034 -0.000001 0.000000 0.399624 -0.054725 14 H -0.000063 -0.002592 -0.051214 0.398281 0.000026 -0.000088 15 H -0.042943 0.381810 -0.047590 0.001862 0.000797 -0.001033 16 H 0.384665 -0.046603 -0.002216 0.000829 0.000433 -0.047950 7 8 9 10 11 12 1 C 0.396048 -0.039101 0.002176 0.000041 0.002684 -0.037758 2 C -0.039844 0.384882 -0.040837 0.002439 -0.000075 -0.001416 3 C 0.003142 -0.049777 0.403748 -0.051108 0.000001 0.002488 4 C -0.000040 -0.000077 -0.045092 0.397769 0.000000 0.001915 5 C 0.001764 -0.000017 0.000000 0.000000 0.396616 -0.039348 6 C -0.051086 0.003913 -0.000077 -0.000007 -0.051677 0.396218 7 H 0.491211 -0.002523 -0.000028 0.000000 0.000067 0.002104 8 H -0.002523 0.502871 0.000127 -0.000059 0.000001 0.000018 9 H -0.000028 0.000127 0.460165 -0.002686 0.000000 -0.000002 10 H 0.000000 -0.000059 -0.002686 0.463652 0.000000 0.000035 11 H 0.000067 0.000001 0.000000 0.000000 0.467617 -0.001927 12 H 0.002104 0.000018 -0.000002 0.000035 -0.001927 0.440903 13 H 0.002423 -0.000002 0.000000 0.000000 -0.021928 0.002183 14 H 0.000021 0.000066 0.002263 -0.022113 0.000000 0.000119 15 H -0.000658 -0.026777 -0.001426 -0.000046 -0.000012 0.000056 16 H -0.023892 -0.000846 0.000005 -0.000023 -0.000063 -0.000475 13 14 15 16 1 C -0.001778 -0.000063 -0.042943 0.384665 2 C 0.000034 -0.002592 0.381810 -0.046603 3 C -0.000001 -0.051214 -0.047590 -0.002216 4 C 0.000000 0.398281 0.001862 0.000829 5 C 0.399624 0.000026 0.000797 0.000433 6 C -0.054725 -0.000088 -0.001033 -0.047950 7 H 0.002423 0.000021 -0.000658 -0.023892 8 H -0.000002 0.000066 -0.026777 -0.000846 9 H 0.000000 0.002263 -0.001426 0.000005 10 H 0.000000 -0.022113 -0.000046 -0.000023 11 H -0.021928 0.000000 -0.000012 -0.000063 12 H 0.002183 0.000119 0.000056 -0.000475 13 H 0.472489 0.000000 0.000054 0.000082 14 H 0.000000 0.465364 0.000039 0.001449 15 H 0.000054 0.000039 0.505609 0.003361 16 H 0.000082 0.001449 0.003361 0.507677 Mulliken atomic charges: 1 1 C -0.468276 2 C -0.447542 3 C -0.203673 4 C -0.437060 5 C -0.421249 6 C -0.208598 7 H 0.221290 8 H 0.227302 9 H 0.221665 10 H 0.212106 11 H 0.208697 12 H 0.234887 13 H 0.201544 14 H 0.208445 15 H 0.226898 16 H 0.223566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023421 2 C 0.006657 3 C 0.017992 4 C -0.016510 5 C -0.011007 6 C 0.026289 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2283 Y= 0.3784 Z= -0.0426 Tot= 0.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7186 YY= -37.6421 ZZ= -40.0117 XY= 0.8778 XZ= 0.6989 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0722 YY= 1.1487 ZZ= -1.2209 XY= 0.8778 XZ= 0.6989 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4485 YYY= 0.5180 ZZZ= 0.6891 XYY= -1.0249 XXY= -1.1202 XXZ= -6.7507 XZZ= -2.3373 YZZ= 0.7188 YYZ= 0.3017 XYZ= 4.2543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0684 YYYY= -195.5443 ZZZZ= -100.8772 XXXY= 13.6577 XXXZ= 6.6507 YYYX= 2.3366 YYYZ= 2.2318 ZZZX= 2.7126 ZZZY= -2.5330 XXYY= -146.2701 XXZZ= -145.7513 YYZZ= -49.1475 XXYZ= 6.1535 YYXZ= -3.9350 ZZXY= -1.4508 N-N= 2.192082325556D+02 E-N=-9.766043132976D+02 KE= 2.312731823140D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.4802776562,0.6 591156375,-1.0107497912|C,-0.4059747982,-0.6037964296,-0.9163842413|C, -1.4901011041,-0.5725332716,0.1422752772|C,-1.9280838984,0.4787794596, 0.8029660264|C,2.7238815857,0.8369650106,0.0808912185|C,1.4116721185,0 .7857876985,0.1718862921|H,1.0657393062,0.605062656,-1.922008481|H,-0. 8847877557,-0.7724898403,-1.8787649739|H,-1.9479624907,-1.5283989883,0 .3325778313|H,-2.7228341095,0.3925481842,1.519275763|H,3.3480242785,0. 9161331925,0.9506746902|H,0.9420406389,0.8168043927,1.1380213937|H,3.2 304651351,0.8029723357,-0.8664459449|H,-1.5259499694,1.4636197408,0.66 46059334|H,0.2348616277,-1.4612244176,-0.7352674851|H,-0.1505467307,1. 5389377294,-1.0886742585||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 896158|RMSD=5.282e-009|RMSF=6.662e-006|Dipole=-0.0773443,-0.10938,-0.1 121073|Quadrupole=-0.2131513,-0.3663126,0.5794639,0.2662104,-0.9262531 ,0.536183|PG=C01 [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:18:57 2012.