Entering Link 1 = C:\G09W\l1.exe PID= 3952. 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 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\IRC-last-opti.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; ------------- IRC-last-opti ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.51906 0.07541 -0.2778 H 1.61507 0.10785 -1.35039 C 0.72971 -1.09032 0.26233 H 1.20483 -2.01885 -0.04285 H 0.72499 -1.06681 1.34695 C 2.0673 1.02098 0.45482 H 2.61524 1.83209 0.01447 H 1.98824 1.02612 1.52685 C -1.51894 0.07783 0.2778 H -1.6149 0.11045 1.35039 C -0.73145 -1.08916 -0.2623 H -1.20805 -2.01693 0.04289 H -0.72669 -1.06568 -1.34693 C -2.06568 1.02426 -0.45484 H -2.61232 1.83625 -0.01451 H -1.98661 1.02925 -1.52687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,11) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2485 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7052 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3342 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0987 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.7811 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5275 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.4944 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.4957 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8253 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8742 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(3,11,9) 111.781 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.4944 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.4957 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3343 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0987 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5276 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8254 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8742 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.4333 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.3541 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -60.7135 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -121.0162 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -3.0954 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 118.8369 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.1322 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.633 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -179.6641 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 0.1012 estimate D2E/DX2 ! ! D11 D(1,3,11,9) -67.1895 estimate D2E/DX2 ! ! D12 D(1,3,11,12) 172.1729 estimate D2E/DX2 ! ! D13 D(1,3,11,13) 55.0887 estimate D2E/DX2 ! ! D14 D(4,3,11,9) 172.173 estimate D2E/DX2 ! ! D15 D(4,3,11,12) 51.5354 estimate D2E/DX2 ! ! D16 D(4,3,11,13) -65.5488 estimate D2E/DX2 ! ! D17 D(5,3,11,9) 55.0888 estimate D2E/DX2 ! ! D18 D(5,3,11,12) -65.5487 estimate D2E/DX2 ! ! D19 D(5,3,11,13) 177.3671 estimate D2E/DX2 ! ! D20 D(10,9,11,3) -60.7136 estimate D2E/DX2 ! ! D21 D(10,9,11,12) 59.4333 estimate D2E/DX2 ! ! D22 D(10,9,11,13) 177.3541 estimate D2E/DX2 ! ! D23 D(14,9,11,3) 118.8369 estimate D2E/DX2 ! ! D24 D(14,9,11,12) -121.0162 estimate D2E/DX2 ! ! D25 D(14,9,11,13) -3.0954 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -0.1322 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 179.633 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -179.6641 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 0.1011 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 1.519064 0.075409 -0.277804 2 1 0 1.615070 0.107854 -1.350387 3 6 0 0.729713 -1.090318 0.262327 4 1 0 1.204833 -2.018850 -0.042851 5 1 0 0.724994 -1.066807 1.346949 6 6 0 2.067304 1.020978 0.454817 7 1 0 2.615243 1.832092 0.014474 8 1 0 1.988243 1.026122 1.526851 9 6 0 -1.518942 0.077834 0.277802 10 1 0 -1.614896 0.110454 1.350385 11 6 0 -0.731448 -1.089161 -0.262304 12 1 0 -1.208045 -2.016929 0.042894 13 1 0 -0.726692 -1.065680 -1.346926 14 6 0 -2.065676 1.024259 -0.454838 15 1 0 -2.612323 1.836253 -0.014513 16 1 0 -1.986606 1.029254 -1.526873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507891 2.195523 0.000000 4 H 2.130696 2.529983 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072938 2.506745 3.198763 2.637526 7 H 2.091165 2.415820 3.486708 4.101499 3.708389 8 H 2.093027 3.043185 2.768075 3.514193 2.451227 9 C 3.088395 3.531845 2.534022 3.452224 2.736517 10 H 3.531846 4.210327 2.850073 3.798146 2.619359 11 C 2.534022 2.850073 1.552492 2.159089 2.170580 12 H 3.452224 3.798146 2.159089 2.414402 2.517922 13 H 2.736517 2.619359 2.170580 2.517922 3.060124 14 C 3.712414 3.897396 3.577703 4.486254 3.925154 15 H 4.498695 4.758442 4.450917 5.425247 4.628069 16 H 3.841838 3.721854 3.882295 4.656022 4.472706 6 7 8 9 10 6 C 0.000000 7 H 1.073334 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.712414 4.498694 3.841838 0.000000 10 H 3.897396 4.758442 3.721854 1.077360 0.000000 11 C 3.577703 4.450917 3.882295 1.507892 2.195523 12 H 4.486254 5.425247 4.656022 2.130697 2.529984 13 H 3.925154 4.628069 4.472706 2.138931 3.073709 14 C 4.231903 4.773243 4.512356 1.315827 2.072938 15 H 4.773243 5.227648 4.919077 2.091164 2.415821 16 H 4.512355 4.919077 5.012451 2.093027 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198764 2.637526 0.000000 15 H 3.486709 4.101500 3.708388 1.073333 0.000000 16 H 2.768075 3.514194 2.451227 1.074959 1.824829 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 1.475146 -0.079061 0.456608 2 1 0 1.442794 -0.111594 1.532991 3 6 0 0.756607 1.087300 -0.173504 4 1 0 1.192763 2.015450 0.186148 5 1 0 0.880986 1.063804 -1.250981 6 6 0 2.105933 -1.025059 -0.205658 7 1 0 2.596932 -1.836613 0.296681 8 1 0 2.155015 -1.030129 -1.279483 9 6 0 -1.475146 -0.079062 -0.456608 10 1 0 -1.442794 -0.111594 -1.532991 11 6 0 -0.756607 1.087300 0.173503 12 1 0 -1.192762 2.015451 -0.186149 13 1 0 -0.880986 1.063804 1.250980 14 6 0 -2.105934 -1.025059 0.205658 15 1 0 -2.596933 -1.836612 -0.296680 16 1 0 -2.155015 -1.030128 1.279484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327519 2.2747881 1.8233717 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 219.2353178687 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) = -231.691578889 A.U. after 11 cycles Convg = 0.4440D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.268843 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268843 -0.041344 5.459646 0.387636 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387636 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500306 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185863 7 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 8 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 9 C 0.001075 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246645 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 16 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 7 8 9 10 11 12 1 C -0.051179 -0.054759 0.001075 0.000144 -0.091708 0.003914 2 H -0.002170 0.002328 0.000144 0.000013 -0.000211 -0.000032 3 C 0.002621 -0.002003 -0.091708 -0.000211 0.246645 -0.044728 4 H -0.000063 0.000067 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.000054 0.002350 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.396277 0.399826 0.000818 0.000025 0.000742 -0.000048 7 H 0.467699 -0.021811 0.000007 0.000000 -0.000071 0.000001 8 H -0.021811 0.471516 0.000060 0.000032 -0.000006 0.000000 9 C 0.000007 0.000060 5.267895 0.398271 0.268844 -0.048455 10 H 0.000000 0.000032 0.398271 0.462423 -0.041344 -0.000441 11 C -0.000071 -0.000006 0.268844 -0.041344 5.459646 0.387636 12 H 0.000001 0.000000 -0.048455 -0.000441 0.387636 0.504488 13 H 0.000000 0.000006 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000009 0.000002 0.548312 -0.040426 -0.078619 0.000915 15 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 16 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 13 14 15 16 1 C -0.001501 0.000818 0.000007 0.000060 2 H 0.001932 0.000025 0.000000 0.000032 3 C -0.041275 0.000742 -0.000071 -0.000006 4 H -0.000989 -0.000048 0.000001 0.000000 5 H 0.002894 0.000118 0.000000 0.000006 6 C 0.000118 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000006 0.000002 0.000000 0.000000 9 C -0.049950 0.548312 -0.051179 -0.054759 10 H 0.002264 -0.040426 -0.002170 0.002328 11 C 0.391173 -0.078619 0.002621 -0.002003 12 H -0.023300 0.000915 -0.000063 0.000067 13 H 0.500306 0.001887 0.000054 0.002350 14 C 0.001887 5.185863 0.396278 0.399826 15 H 0.000054 0.396278 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471517 Mulliken atomic charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.457340 4 H 0.222575 5 H 0.214034 6 C -0.415689 7 H 0.208625 8 H 0.202393 9 C -0.191789 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415689 15 H 0.208625 16 H 0.202392 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.020731 6 C -0.004672 9 C 0.025403 11 C -0.020731 14 C -0.004672 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.7045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0071 YY= -38.1961 ZZ= -36.2616 XY= 0.0000 XZ= -0.0933 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1855 YY= 0.6255 ZZ= 2.5600 XY= 0.0000 XZ= -0.0933 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8841 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7080 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= 0.1386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8512 YYYY= -258.7980 ZZZZ= -93.3982 XXXY= 0.0001 XXXZ= -1.9657 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8203 ZZZY= 0.0000 XXYY= -133.4815 XXZZ= -116.6387 YYZZ= -61.2679 XXYZ= 0.0000 YYXZ= 3.0798 ZZXY= 0.0000 N-N= 2.192353178687D+02 E-N=-9.767319211969D+02 KE= 2.312753322974D+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 0.000155034 0.000370460 0.000099457 2 1 -0.000028229 0.000063966 0.000328484 3 6 0.000016963 -0.000000501 -0.000031496 4 1 -0.000015118 0.000029852 -0.000000361 5 1 0.000009130 -0.000001690 -0.000039851 6 6 0.000027375 -0.000378128 0.000026828 7 1 0.000012427 -0.000007865 0.000029092 8 1 0.000039428 -0.000076303 -0.000339652 9 6 -0.000154122 0.000369674 -0.000098333 10 1 0.000028355 0.000063917 -0.000328920 11 6 -0.000017023 0.000000225 0.000031782 12 1 0.000015042 0.000029859 0.000000403 13 1 -0.000009087 -0.000001769 0.000039497 14 6 -0.000027788 -0.000378141 -0.000028408 15 1 -0.000012680 -0.000007409 -0.000028826 16 1 -0.000039706 -0.000076148 0.000340305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378141 RMS 0.000152227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772328 RMS 0.000213751 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.22767726D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650034 RMS(Int)= 0.00022583 Iteration 2 RMS(Cart)= 0.00033072 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R8 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 A1 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A10 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A11 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A17 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A23 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 1.03731 0.00011 0.00000 0.01636 0.01636 1.05367 D2 3.09541 -0.00005 0.00000 0.01451 0.01451 3.10992 D3 -1.05965 0.00016 0.00000 0.01756 0.01756 -1.04209 D4 -2.11213 0.00022 0.00000 0.02266 0.02266 -2.08947 D5 -0.05403 0.00006 0.00000 0.02081 0.02081 -0.03322 D6 2.07410 0.00027 0.00000 0.02386 0.02386 2.09796 D7 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D8 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D9 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D10 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D11 -1.17268 0.00001 0.00000 0.01509 0.01509 -1.15759 D12 3.00498 -0.00003 0.00000 0.01553 0.01553 3.02052 D13 0.96148 0.00009 0.00000 0.01730 0.01730 0.97878 D14 3.00499 -0.00003 0.00000 0.01553 0.01553 3.02052 D15 0.89946 -0.00006 0.00000 0.01597 0.01597 0.91544 D16 -1.14404 0.00006 0.00000 0.01774 0.01774 -1.12630 D17 0.96148 0.00009 0.00000 0.01730 0.01730 0.97878 D18 -1.14404 0.00006 0.00000 0.01774 0.01774 -1.12630 D19 3.09564 0.00018 0.00000 0.01951 0.01951 3.11515 D20 -1.05965 0.00016 0.00000 0.01757 0.01756 -1.04209 D21 1.03731 0.00011 0.00000 0.01636 0.01636 1.05367 D22 3.09541 -0.00005 0.00000 0.01451 0.01451 3.10992 D23 2.07410 0.00027 0.00000 0.02386 0.02387 2.09796 D24 -2.11213 0.00022 0.00000 0.02266 0.02266 -2.08947 D25 -0.05403 0.00006 0.00000 0.02081 0.02081 -0.03322 D26 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D27 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D28 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D29 0.00176 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082563 0.001800 NO RMS Displacement 0.026438 0.001200 NO Predicted change in Energy=-2.633492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519968 0.085594 -0.272351 2 1 0 1.600092 0.136546 -1.345039 3 6 0 0.730928 -1.084178 0.259592 4 1 0 1.205134 -2.009794 -0.055532 5 1 0 0.731092 -1.070648 1.344335 6 6 0 2.091212 1.010486 0.468354 7 1 0 2.640596 1.824137 0.034582 8 1 0 2.031881 0.994269 1.541056 9 6 0 -1.519829 0.088019 0.272349 10 1 0 -1.599871 0.139122 1.345036 11 6 0 -0.732653 -1.083018 -0.259569 12 1 0 -1.208332 -2.007871 0.055575 13 1 0 -0.732795 -1.069512 -1.344312 14 6 0 -2.089601 1.013804 -0.468375 15 1 0 -2.637688 1.828339 -0.034620 16 1 0 -2.030296 0.997469 -1.541077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.507949 2.195553 0.000000 4 H 2.129972 2.534876 1.086710 0.000000 5 H 2.138432 3.073306 1.084827 1.751096 0.000000 6 C 1.315443 2.072044 2.506306 3.190875 2.635980 7 H 2.091064 2.415360 3.486511 4.094839 3.706945 8 H 2.091934 3.041656 2.766689 3.501000 2.448394 9 C 3.088214 3.514571 2.537739 3.454526 2.749238 10 H 3.514570 4.180464 2.847328 3.800985 2.626201 11 C 2.537739 2.847329 1.552933 2.157676 2.171453 12 H 3.454526 3.800986 2.157676 2.416023 2.510111 13 H 2.749238 2.626203 2.171454 2.510111 3.061338 14 C 3.732156 3.892551 3.589826 4.490865 3.948059 15 H 4.514397 4.747435 4.462834 5.431297 4.653420 16 H 3.878860 3.736220 3.898721 4.660310 4.497552 6 7 8 9 10 6 C 0.000000 7 H 1.073317 0.000000 8 H 1.074463 1.824467 0.000000 9 C 3.732155 4.514397 3.878859 0.000000 10 H 3.892550 4.747434 3.736218 1.076882 0.000000 11 C 3.589826 4.462834 3.898721 1.507949 2.195553 12 H 4.490865 5.431297 4.660309 2.129971 2.534876 13 H 3.948059 4.653421 4.497552 2.138432 3.073306 14 C 4.284469 4.825388 4.585282 1.315443 2.072044 15 H 4.825388 5.278740 4.998330 2.091065 2.415361 16 H 4.585283 4.998331 5.099101 2.091934 3.041656 11 12 13 14 15 11 C 0.000000 12 H 1.086710 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506307 3.190875 2.635980 0.000000 15 H 3.486511 4.094838 3.706946 1.073317 0.000000 16 H 2.766689 3.500999 2.448394 1.074463 1.824467 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 1.473792 -0.087974 0.460656 2 1 0 1.418830 -0.139001 1.534924 3 6 0 0.758550 1.082431 -0.165836 4 1 0 1.190261 2.007666 0.206327 5 1 0 0.894627 1.068912 -1.242010 6 6 0 2.132620 -1.013313 -0.202732 7 1 0 2.622678 -1.827406 0.296374 8 1 0 2.208186 -0.997037 -1.274411 9 6 0 -1.473792 -0.087974 -0.460656 10 1 0 -1.418829 -0.139002 -1.534924 11 6 0 -0.758550 1.082431 0.165836 12 1 0 -1.190261 2.007666 -0.206327 13 1 0 -0.894627 1.068913 1.242010 14 6 0 -2.132620 -1.013313 0.202732 15 1 0 -2.622677 -1.827406 -0.296373 16 1 0 -2.208186 -0.997037 1.274411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983653 2.2416828 1.8083309 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 219.0088936907 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) = -231.691618521 A.U. after 10 cycles Convg = 0.7587D-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 -0.000057906 -0.000115023 -0.000127478 2 1 -0.000208713 0.000139090 -0.000027455 3 6 -0.000301607 0.000002360 -0.000120492 4 1 0.000057744 -0.000066684 0.000017002 5 1 -0.000114762 0.000047603 0.000024294 6 6 0.000224597 -0.000047329 0.000103725 7 1 0.000017683 -0.000027970 0.000005493 8 1 -0.000064591 0.000068289 0.000060660 9 6 0.000057787 -0.000115025 0.000127420 10 1 0.000208901 0.000138787 0.000027434 11 6 0.000301532 0.000001977 0.000120511 12 1 -0.000057822 -0.000066692 -0.000017030 13 1 0.000114843 0.000047409 -0.000024256 14 6 -0.000224648 -0.000047010 -0.000103692 15 1 -0.000017746 -0.000027972 -0.000005473 16 1 0.000064711 0.000068190 -0.000060663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301607 RMS 0.000112384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443284 RMS 0.000085260 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5680D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38609 Eigenvalues --- 0.62983 0.65774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81734056D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04747 -1.04747 Iteration 1 RMS(Cart)= 0.05560324 RMS(Int)= 0.00120734 Iteration 2 RMS(Cart)= 0.00165627 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R7 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R8 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A9 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A10 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A11 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A15 2.18220 -0.00010 -0.00026 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A17 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91976 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A23 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 D1 1.05367 0.00009 0.01714 0.02973 0.04687 1.10054 D2 3.10992 0.00013 0.01519 0.03099 0.04618 -3.12708 D3 -1.04209 0.00011 0.01840 0.02939 0.04779 -0.99430 D4 -2.08947 0.00008 0.02374 0.02646 0.05020 -2.03927 D5 -0.03322 0.00011 0.02180 0.02772 0.04952 0.01630 D6 2.09796 0.00009 0.02500 0.02612 0.05112 2.14908 D7 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00021 D8 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D9 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D10 -0.00011 -0.00007 -0.00197 -0.00345 -0.00541 -0.00553 D11 -1.15759 0.00006 0.01581 0.02524 0.04104 -1.11655 D12 3.02052 0.00003 0.01627 0.02411 0.04038 3.06089 D13 0.97878 0.00004 0.01812 0.02389 0.04200 1.02078 D14 3.02052 0.00003 0.01627 0.02411 0.04038 3.06089 D15 0.91544 0.00000 0.01673 0.02298 0.03971 0.95515 D16 -1.12630 0.00001 0.01858 0.02276 0.04134 -1.08496 D17 0.97878 0.00004 0.01812 0.02389 0.04200 1.02078 D18 -1.12630 0.00001 0.01858 0.02276 0.04134 -1.08496 D19 3.11515 0.00002 0.02043 0.02253 0.04297 -3.12507 D20 -1.04209 0.00011 0.01840 0.02939 0.04779 -0.99430 D21 1.05367 0.00009 0.01714 0.02973 0.04687 1.10054 D22 3.10992 0.00013 0.01520 0.03099 0.04618 -3.12708 D23 2.09796 0.00009 0.02500 0.02612 0.05112 2.14908 D24 -2.08947 0.00008 0.02374 0.02647 0.05021 -2.03926 D25 -0.03322 0.00011 0.02180 0.02772 0.04952 0.01630 D26 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00021 D27 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D28 -3.13945 -0.00002 -0.00390 0.00010 -0.00379 3.13994 D29 -0.00011 -0.00007 -0.00197 -0.00345 -0.00541 -0.00553 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158933 0.001800 NO RMS Displacement 0.055330 0.001200 NO Predicted change in Energy=-3.707217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513536 0.107560 -0.259351 2 1 0 1.548562 0.207130 -1.330682 3 6 0 0.732372 -1.075870 0.253428 4 1 0 1.207632 -1.993219 -0.084157 5 1 0 0.741242 -1.084313 1.338209 6 6 0 2.131210 0.988280 0.497664 7 1 0 2.675413 1.812959 0.078576 8 1 0 2.115872 0.923794 1.569833 9 6 0 -1.513362 0.109975 0.259349 10 1 0 -1.548229 0.209624 1.330677 11 6 0 -0.734083 -1.074708 -0.253404 12 1 0 -1.210804 -1.991291 0.084199 13 1 0 -0.742967 -1.083160 -1.338187 14 6 0 -2.129634 0.991661 -0.497686 15 1 0 -2.672523 1.817214 -0.078614 16 1 0 -2.114400 0.927128 -1.569852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.507868 2.195828 0.000000 4 H 2.130150 2.551783 1.086905 0.000000 5 H 2.137568 3.072877 1.084851 1.751215 0.000000 6 C 1.315394 2.071841 2.505418 3.175035 2.633281 7 H 2.091062 2.415468 3.485874 4.082628 3.704305 8 H 2.091641 3.041124 2.765078 3.474125 2.444535 9 C 3.071020 3.451523 2.539603 3.456186 2.770109 10 H 3.451523 4.083253 2.830919 3.801189 2.629831 11 C 2.539603 2.830919 1.551570 2.154661 2.170233 12 H 3.456187 3.801189 2.154661 2.424289 2.491111 13 H 2.770109 2.629830 2.170233 2.491111 3.060388 14 C 3.756478 3.852076 3.609700 4.496427 3.990252 15 H 4.525337 4.688028 4.480346 5.438293 4.698941 16 H 3.943479 3.740707 3.929435 4.666006 4.545043 6 7 8 9 10 6 C 0.000000 7 H 1.073260 0.000000 8 H 1.074216 1.824157 0.000000 9 C 3.756477 4.525336 3.943477 0.000000 10 H 3.852076 4.688026 3.740705 1.076517 0.000000 11 C 3.609699 4.480345 3.929434 1.507867 2.195827 12 H 4.496427 5.438293 4.666005 2.130150 2.551782 13 H 3.990251 4.698940 4.545042 2.137569 3.072877 14 C 4.375560 4.908674 4.722665 1.315395 2.071841 15 H 4.908674 5.350247 5.142403 2.091062 2.415468 16 H 4.722666 5.142404 5.268097 2.091642 3.041124 11 12 13 14 15 11 C 0.000000 12 H 1.086906 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505417 3.175034 2.633281 0.000000 15 H 3.485873 4.082627 3.704306 1.073261 0.000000 16 H 2.765078 3.474124 2.444536 1.074215 1.824157 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 1.462304 -0.108175 0.468464 2 1 0 1.347076 -0.207785 1.534152 3 6 0 0.761463 1.075882 -0.148380 4 1 0 1.185561 1.992848 0.252466 5 1 0 0.921965 1.084330 -1.221259 6 6 0 2.179087 -0.989378 -0.194834 7 1 0 2.658681 -1.814495 0.296145 8 1 0 2.313899 -0.924869 -1.258602 9 6 0 -1.462303 -0.108175 -0.468465 10 1 0 -1.347076 -0.207785 -1.534152 11 6 0 -0.761463 1.075881 0.148380 12 1 0 -1.185562 1.992848 -0.252465 13 1 0 -0.921965 1.084329 1.221259 14 6 0 -2.179087 -0.989378 0.194834 15 1 0 -2.658681 -1.814495 -0.296146 16 1 0 -2.313900 -0.924869 1.258602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224558 2.1935151 1.7868424 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 218.7655029953 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) = -231.691659005 A.U. after 10 cycles Convg = 0.6311D-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 -0.000169698 -0.000181284 -0.000191286 2 1 -0.000112366 0.000087495 -0.000238415 3 6 -0.000289165 -0.000157773 0.000044282 4 1 0.000168620 -0.000021339 0.000145299 5 1 -0.000027125 0.000038824 0.000059772 6 6 0.000082512 0.000240375 0.000003673 7 1 0.000050367 -0.000027061 -0.000027488 8 1 0.000015712 0.000021010 0.000288969 9 6 0.000169002 -0.000180912 0.000190328 10 1 0.000112525 0.000087365 0.000238806 11 6 0.000289035 -0.000158754 -0.000044508 12 1 -0.000168575 -0.000021035 -0.000145317 13 1 0.000027147 0.000038861 -0.000059501 14 6 -0.000082252 0.000240647 -0.000002341 15 1 -0.000050167 -0.000027348 0.000027270 16 1 -0.000015571 0.000020929 -0.000289542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289542 RMS 0.000143542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546426 RMS 0.000156867 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2831D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29949 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40102 Eigenvalues --- 0.62983 0.67086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99888008D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14500 -0.37624 0.23124 Iteration 1 RMS(Cart)= 0.00839380 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R8 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02817 0.00001 -0.00001 0.00004 0.00004 2.02821 R15 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A11 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A20 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A23 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A24 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 1.10054 0.00008 0.00301 0.00975 0.01276 1.11330 D2 -3.12708 0.00009 0.00334 0.00887 0.01221 -3.11487 D3 -0.99430 -0.00001 0.00287 0.00883 0.01169 -0.98261 D4 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D5 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D6 2.14908 -0.00004 0.00189 0.00982 0.01172 2.16080 D7 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00164 D8 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D9 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D10 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00511 D11 -1.11655 -0.00001 0.00246 -0.00796 -0.00550 -1.12205 D12 3.06089 0.00003 0.00226 -0.00782 -0.00555 3.05534 D13 1.02078 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D14 3.06089 0.00003 0.00226 -0.00782 -0.00555 3.05534 D15 0.95515 0.00007 0.00206 -0.00767 -0.00561 0.94954 D16 -1.08496 -0.00003 0.00189 -0.00819 -0.00630 -1.09126 D17 1.02078 -0.00007 0.00209 -0.00833 -0.00624 1.01454 D18 -1.08496 -0.00003 0.00189 -0.00819 -0.00630 -1.09126 D19 -3.12507 -0.00013 0.00172 -0.00871 -0.00699 -3.13206 D20 -0.99430 -0.00001 0.00287 0.00883 0.01169 -0.98261 D21 1.10054 0.00008 0.00301 0.00975 0.01276 1.11330 D22 -3.12708 0.00009 0.00334 0.00887 0.01221 -3.11487 D23 2.14908 -0.00004 0.00189 0.00982 0.01172 2.16080 D24 -2.03926 0.00004 0.00204 0.01075 0.01279 -2.02648 D25 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D26 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D27 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D28 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D29 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00511 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027250 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.926693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513787 0.108695 -0.257347 2 1 0 1.543025 0.211499 -1.328767 3 6 0 0.731154 -1.073589 0.256437 4 1 0 1.208541 -1.991807 -0.075925 5 1 0 0.735930 -1.078456 1.341343 6 6 0 2.139170 0.984919 0.498926 7 1 0 2.685338 1.807873 0.078954 8 1 0 2.130282 0.917170 1.571249 9 6 0 -1.513612 0.111110 0.257345 10 1 0 -1.542686 0.213985 1.328762 11 6 0 -0.732862 -1.072429 -0.256414 12 1 0 -1.211711 -1.989879 0.075967 13 1 0 -0.737646 -1.077311 -1.341320 14 6 0 -2.137599 0.988312 -0.498947 15 1 0 -2.682456 1.812144 -0.078992 16 1 0 -2.128820 0.920527 -1.571268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.508073 2.196237 0.000000 4 H 2.130305 2.556570 1.086962 0.000000 5 H 2.137802 3.073251 1.084927 1.751062 0.000000 6 C 1.315607 2.072203 2.505746 3.171344 2.633678 7 H 2.091132 2.415567 3.486137 4.079520 3.704687 8 H 2.092238 3.041863 2.765757 3.467699 2.445322 9 C 3.070840 3.445121 2.538206 3.455929 2.765965 10 H 3.445120 4.072355 2.824549 3.795776 2.619666 11 C 2.538206 2.824549 1.551246 2.155663 2.170303 12 H 3.455929 3.795775 2.155663 2.425014 2.495030 13 H 2.765964 2.619666 2.170303 2.495030 3.060737 14 C 3.763604 3.852146 3.612726 4.500746 3.989407 15 H 4.532328 4.688143 4.482488 5.441499 4.696625 16 H 3.956519 3.747529 3.936554 4.675010 4.548190 6 7 8 9 10 6 C 0.000000 7 H 1.073280 0.000000 8 H 1.074497 1.824385 0.000000 9 C 3.763604 4.532329 3.956519 0.000000 10 H 3.852146 4.688143 3.747528 1.076737 0.000000 11 C 3.612725 4.482488 3.936554 1.508073 2.196237 12 H 4.500746 5.441499 4.675010 2.130305 2.556571 13 H 3.989407 4.696625 4.548189 2.137802 3.073251 14 C 4.391641 4.926090 4.744005 1.315607 2.072203 15 H 4.926090 5.370118 5.165919 2.091132 2.415567 16 H 4.744005 5.165920 5.292955 2.092238 3.041863 11 12 13 14 15 11 C 0.000000 12 H 1.086962 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505745 3.171343 2.633678 0.000000 15 H 3.486137 4.079520 3.704687 1.073280 0.000000 16 H 2.765757 3.467699 2.445322 1.074497 1.824384 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 1.462231 -0.109297 0.468396 2 1 0 1.339889 -0.212136 1.533205 3 6 0 0.760871 1.073615 -0.150553 4 1 0 1.187296 1.991449 0.245968 5 1 0 0.918714 1.078490 -1.223925 6 6 0 2.187396 -0.986010 -0.192157 7 1 0 2.668181 -1.809403 0.300590 8 1 0 2.329986 -0.918244 -1.254993 9 6 0 -1.462231 -0.109297 -0.468396 10 1 0 -1.339888 -0.212137 -1.533205 11 6 0 -0.760871 1.073615 0.150553 12 1 0 -1.187297 1.991449 -0.245968 13 1 0 -0.918713 1.078489 1.223925 14 6 0 -2.187397 -0.986010 0.192157 15 1 0 -2.668181 -1.809403 -0.300590 16 1 0 -2.329987 -0.918243 1.254993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477761 2.1837438 1.7825013 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 218.7038593382 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) = -231.691665671 A.U. after 9 cycles Convg = 0.5358D-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 -0.000033957 0.000024193 -0.000008714 2 1 -0.000071052 0.000028589 -0.000064557 3 6 -0.000180751 -0.000139977 -0.000090261 4 1 0.000072821 0.000001290 0.000049109 5 1 -0.000035548 0.000024396 0.000001854 6 6 0.000118961 0.000005748 -0.000014440 7 1 -0.000019728 0.000013459 -0.000007870 8 1 -0.000047887 0.000042491 0.000073343 9 6 0.000033936 0.000024417 0.000008422 10 1 0.000071089 0.000028451 0.000064672 11 6 0.000180532 -0.000140545 0.000090196 12 1 -0.000072787 0.000001407 -0.000049117 13 1 0.000035572 0.000024375 -0.000001770 14 6 -0.000118950 0.000006034 0.000014845 15 1 0.000019784 0.000013308 0.000007792 16 1 0.000047966 0.000042365 -0.000073506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180751 RMS 0.000066582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266628 RMS 0.000073073 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3930D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37788 Eigenvalues --- 0.62983 0.65031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.60308240D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13760 0.00455 -0.47943 0.33728 Iteration 1 RMS(Cart)= 0.00229943 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R8 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.02821 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A11 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A23 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D2 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D3 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D4 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D5 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D6 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D7 -0.00164 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D8 3.13838 -0.00007 -0.00179 -0.00009 -0.00188 3.13650 D9 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D10 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D11 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D13 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D14 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D15 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D16 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D17 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D18 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D19 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D20 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D21 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D22 -3.11487 0.00006 0.00335 0.00056 0.00391 -3.11095 D23 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D24 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D25 0.02854 0.00003 0.00170 0.00109 0.00280 0.03134 D26 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D27 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D28 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D29 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008516 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-1.345494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511919 0.108780 -0.256952 2 1 0 1.538521 0.213163 -1.328377 3 6 0 0.730893 -1.074863 0.256714 4 1 0 1.209964 -1.992536 -0.074769 5 1 0 0.734961 -1.079104 1.341630 6 6 0 2.137775 0.984939 0.499111 7 1 0 2.681811 1.809194 0.078894 8 1 0 2.130146 0.916740 1.571511 9 6 0 -1.511744 0.111192 0.256949 10 1 0 -1.538179 0.215641 1.328372 11 6 0 -0.732603 -1.073704 -0.256691 12 1 0 -1.213135 -1.990605 0.074811 13 1 0 -0.736678 -1.077960 -1.341607 14 6 0 -2.136204 0.988331 -0.499132 15 1 0 -2.678927 1.813460 -0.078932 16 1 0 -2.128684 0.920097 -1.571531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196312 0.000000 4 H 2.130703 2.558240 1.086974 0.000000 5 H 2.137801 3.073206 1.084932 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 3.171046 2.634008 7 H 2.091135 2.415540 3.486472 4.079595 3.704995 8 H 2.092434 3.042103 2.766421 3.467112 2.445972 9 C 3.067024 3.439153 2.536956 3.455923 2.764239 10 H 3.439153 4.065022 2.821798 3.794357 2.616048 11 C 2.536956 2.821798 1.550937 2.156598 2.169885 12 H 3.455923 3.794357 2.156598 2.427712 2.496145 13 H 2.764239 2.616048 2.169885 2.496145 3.060307 14 C 3.760461 3.846055 3.612246 4.501388 3.988268 15 H 4.527783 4.680698 4.481287 5.441424 4.694630 16 H 3.954788 3.742630 3.936944 4.676569 4.547941 6 7 8 9 10 6 C 0.000000 7 H 1.073291 0.000000 8 H 1.074594 1.824477 0.000000 9 C 3.760461 4.527782 3.954787 0.000000 10 H 3.846054 4.680697 3.742628 1.076826 0.000000 11 C 3.612246 4.481287 3.936943 1.508266 2.196313 12 H 4.501388 5.441424 4.676569 2.130703 2.558240 13 H 3.988268 4.694629 4.547941 2.137801 3.073206 14 C 4.389009 4.921504 4.742830 1.315668 2.072306 15 H 4.921504 5.363062 5.162872 2.091135 2.415540 16 H 4.742830 5.162873 5.293048 2.092434 3.042103 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171045 2.634008 0.000000 15 H 3.486472 4.079595 3.704995 1.073291 0.000000 16 H 2.766421 3.467111 2.445972 1.074594 1.824477 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 1.460211 -0.109635 0.468448 2 1 0 1.334741 -0.214051 1.532830 3 6 0 0.760725 1.074635 -0.150495 4 1 0 1.188750 1.991922 0.245601 5 1 0 0.918388 1.078883 -1.223901 6 6 0 2.186135 -0.986285 -0.191478 7 1 0 2.664534 -1.810977 0.301443 8 1 0 2.330496 -0.918068 -1.254144 9 6 0 -1.460211 -0.109635 -0.468448 10 1 0 -1.334741 -0.214052 -1.532830 11 6 0 -0.760725 1.074635 0.150495 12 1 0 -1.188750 1.991922 -0.245601 13 1 0 -0.918388 1.078883 1.223901 14 6 0 -2.186135 -0.986284 0.191478 15 1 0 -2.664534 -1.810976 -0.301443 16 1 0 -2.330497 -0.918067 1.254144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429710 2.1870266 1.7840759 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 218.7375901860 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) = -231.691666994 A.U. after 8 cycles Convg = 0.7498D-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 0.000021430 0.000030425 -0.000009448 2 1 -0.000006393 -0.000008940 -0.000002273 3 6 -0.000047377 -0.000021603 0.000011059 4 1 -0.000014021 0.000013094 -0.000009996 5 1 -0.000002215 -0.000001862 0.000010946 6 6 -0.000026295 0.000001791 0.000005413 7 1 0.000004039 -0.000010653 -0.000000982 8 1 0.000009115 -0.000002207 -0.000002232 9 6 -0.000021402 0.000030486 0.000009470 10 1 0.000006387 -0.000008955 0.000002254 11 6 0.000047345 -0.000021682 -0.000011063 12 1 0.000014050 0.000013067 0.000009998 13 1 0.000002215 -0.000001867 -0.000010947 14 6 0.000026287 0.000001714 -0.000005440 15 1 -0.000004057 -0.000010627 0.000000988 16 1 -0.000009109 -0.000002182 0.000002253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047377 RMS 0.000015784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057415 RMS 0.000010076 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 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5070D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67813943D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88871 0.14255 -0.00100 -0.07221 0.04196 Iteration 1 RMS(Cart)= 0.00082188 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R8 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A11 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D2 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D3 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D4 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D5 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D6 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D7 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D8 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D9 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D10 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D11 -1.12054 -0.00001 0.00027 0.00030 0.00057 -1.11997 D12 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D13 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 0.94982 0.00001 0.00032 0.00054 0.00087 0.95069 D16 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D17 1.01468 0.00000 0.00033 0.00034 0.00067 1.01535 D18 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D19 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D20 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D21 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D22 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D23 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D24 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D25 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D26 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D27 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D28 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D29 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002394 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-3.548717D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511699 0.109149 -0.256707 2 1 0 1.537608 0.214175 -1.328087 3 6 0 0.730840 -1.074752 0.256690 4 1 0 1.209933 -1.992238 -0.075220 5 1 0 0.734985 -1.079384 1.341619 6 6 0 2.138201 0.984679 0.499536 7 1 0 2.682274 1.808982 0.079480 8 1 0 2.131411 0.915702 1.571890 9 6 0 -1.511523 0.111561 0.256705 10 1 0 -1.537264 0.216651 1.328083 11 6 0 -0.732550 -1.073592 -0.256668 12 1 0 -1.213104 -1.990308 0.075262 13 1 0 -0.736703 -1.078241 -1.341596 14 6 0 -2.136630 0.988072 -0.499557 15 1 0 -2.679390 1.813249 -0.079519 16 1 0 -2.129951 0.919060 -1.571910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.091101 2.415557 3.486462 4.079338 3.705076 8 H 2.092448 3.042139 2.766452 3.466729 2.446098 9 C 3.066507 3.437920 2.536834 3.455788 2.764451 10 H 3.437919 4.063260 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 4.527757 4.679640 4.481434 5.441377 4.695201 16 H 3.955671 3.742633 3.937409 4.676598 4.548658 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.760557 4.527756 3.955670 0.000000 10 H 3.845179 4.679639 3.742632 1.076828 0.000000 11 C 3.612414 4.481434 3.937409 1.508290 2.196298 12 H 4.501311 5.441377 4.676598 2.130687 2.558380 13 H 3.988794 4.695201 4.548658 2.137882 3.073244 14 C 4.390032 4.922501 4.744714 1.315660 2.072341 15 H 4.922501 5.364022 5.164935 2.091101 2.415557 16 H 4.744714 5.164935 5.295536 2.092448 3.042139 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 3.486462 4.079338 3.705076 1.073284 0.000000 16 H 2.766452 3.466729 2.446098 1.074592 1.824469 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 1.459917 -0.109956 0.468518 2 1 0 1.333517 -0.215014 1.532728 3 6 0 0.760705 1.074571 -0.150300 4 1 0 1.188598 1.991673 0.246322 5 1 0 0.918699 1.079211 -1.223671 6 6 0 2.186662 -0.985977 -0.191324 7 1 0 2.665004 -1.810717 0.301554 8 1 0 2.332098 -0.916983 -1.253791 9 6 0 -1.459917 -0.109956 -0.468518 10 1 0 -1.333516 -0.215015 -1.532728 11 6 0 -0.760705 1.074571 0.150300 12 1 0 -1.188598 1.991673 -0.246322 13 1 0 -0.918699 1.079212 1.223671 14 6 0 -2.186662 -0.985977 0.191324 15 1 0 -2.665005 -1.810717 -0.301554 16 1 0 -2.332099 -0.916982 1.253791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446559 2.1866109 1.7839112 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 218.7382925453 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) = -231.691667021 A.U. after 8 cycles Convg = 0.5363D-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 0.000014617 0.000007092 0.000002988 2 1 -0.000003532 -0.000002590 0.000001130 3 6 -0.000009262 -0.000004932 -0.000002038 4 1 0.000004070 0.000001318 -0.000000554 5 1 0.000001416 0.000001253 -0.000002358 6 6 0.000005295 -0.000006979 -0.000000131 7 1 -0.000002845 0.000003114 0.000000022 8 1 -0.000002302 0.000001721 -0.000001494 9 6 -0.000014605 0.000007123 -0.000002981 10 1 0.000003525 -0.000002601 -0.000001132 11 6 0.000009251 -0.000004955 0.000002036 12 1 -0.000004068 0.000001325 0.000000555 13 1 -0.000001414 0.000001255 0.000002358 14 6 -0.000005290 -0.000006969 0.000000123 15 1 0.000002846 0.000003108 -0.000000021 16 1 0.000002299 0.000001715 0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014617 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010280 RMS 0.000003235 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 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20603 0.21963 Eigenvalues --- 0.22000 0.22802 0.28650 0.31563 0.32101 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60880965D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84585 0.15565 -0.00223 0.00473 -0.00399 Iteration 1 RMS(Cart)= 0.00009120 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A11 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D2 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D3 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D4 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D5 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D6 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D7 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D8 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D9 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D10 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D20 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D21 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D22 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D23 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D24 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D27 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D28 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D29 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.408598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8623 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0447 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9106 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8381 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 123.9355 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.1143 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 179.7198 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 179.8392 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.3267 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) 175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) 58.1753 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) 54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) -62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) 58.1753 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) -62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) -179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) -56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) 64.0447 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) -178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) 123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) -115.9106 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) 1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -0.1143 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 179.7198 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 179.8392 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -0.3267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511699 0.109149 -0.256707 2 1 0 1.537608 0.214175 -1.328087 3 6 0 0.730840 -1.074752 0.256690 4 1 0 1.209933 -1.992238 -0.075220 5 1 0 0.734985 -1.079384 1.341619 6 6 0 2.138201 0.984679 0.499536 7 1 0 2.682274 1.808982 0.079480 8 1 0 2.131411 0.915702 1.571890 9 6 0 -1.511523 0.111561 0.256705 10 1 0 -1.537264 0.216651 1.328083 11 6 0 -0.732550 -1.073592 -0.256668 12 1 0 -1.213104 -1.990308 0.075262 13 1 0 -0.736703 -1.078241 -1.341596 14 6 0 -2.136630 0.988072 -0.499557 15 1 0 -2.679390 1.813249 -0.079519 16 1 0 -2.129951 0.919060 -1.571910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.091101 2.415557 3.486462 4.079338 3.705076 8 H 2.092448 3.042139 2.766452 3.466729 2.446098 9 C 3.066507 3.437920 2.536834 3.455788 2.764451 10 H 3.437919 4.063260 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 4.527757 4.679640 4.481434 5.441377 4.695201 16 H 3.955671 3.742633 3.937409 4.676598 4.548658 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.760557 4.527756 3.955670 0.000000 10 H 3.845179 4.679639 3.742632 1.076828 0.000000 11 C 3.612414 4.481434 3.937409 1.508290 2.196298 12 H 4.501311 5.441377 4.676598 2.130687 2.558380 13 H 3.988794 4.695201 4.548658 2.137882 3.073244 14 C 4.390032 4.922501 4.744714 1.315660 2.072341 15 H 4.922501 5.364022 5.164935 2.091101 2.415557 16 H 4.744714 5.164935 5.295536 2.092448 3.042139 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 3.486462 4.079338 3.705076 1.073284 0.000000 16 H 2.766452 3.466729 2.446098 1.074592 1.824469 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 1.459917 -0.109956 0.468518 2 1 0 1.333517 -0.215014 1.532728 3 6 0 0.760705 1.074571 -0.150300 4 1 0 1.188598 1.991673 0.246322 5 1 0 0.918699 1.079211 -1.223671 6 6 0 2.186662 -0.985977 -0.191324 7 1 0 2.665004 -1.810717 0.301554 8 1 0 2.332098 -0.916983 -1.253791 9 6 0 -1.459917 -0.109956 -0.468518 10 1 0 -1.333516 -0.215015 -1.532728 11 6 0 -0.760705 1.074571 0.150300 12 1 0 -1.188598 1.991673 -0.246322 13 1 0 -0.918699 1.079212 1.223671 14 6 0 -2.186662 -0.985977 0.191324 15 1 0 -2.665005 -1.810717 -0.301554 16 1 0 -2.332099 -0.916982 1.253791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446559 2.1866109 1.7839112 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 8 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 16 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C -0.051146 -0.055068 0.001762 0.000186 -0.090307 0.003923 2 H -0.002165 0.002328 0.000186 0.000019 -0.000404 -0.000024 3 C 0.002631 -0.001964 -0.090307 -0.000404 0.248416 -0.045026 4 H -0.000064 0.000080 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.000056 0.002358 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.396374 0.399978 0.000696 0.000060 0.000848 -0.000049 7 H 0.467188 -0.021818 0.000006 0.000001 -0.000071 0.000001 8 H -0.021818 0.472004 0.000027 0.000028 0.000001 0.000000 9 C 0.000006 0.000027 5.266748 0.398152 0.267077 -0.048813 10 H 0.000001 0.000028 0.398152 0.461019 -0.041260 -0.000154 11 C -0.000071 0.000001 0.267077 -0.041260 5.458653 0.387702 12 H 0.000001 0.000000 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000001 0.000004 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000004 0.000000 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 16 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 13 14 15 16 1 C -0.001258 0.000696 0.000006 0.000027 2 H 0.001946 0.000060 0.000001 0.000028 3 C -0.041200 0.000848 -0.000071 0.000001 4 H -0.001294 -0.000049 0.000001 0.000000 5 H 0.002908 0.000080 0.000001 0.000004 6 C 0.000080 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000004 0.000000 0.000000 0.000000 9 C -0.050528 0.549010 -0.051146 -0.055068 10 H 0.002267 -0.040205 -0.002165 0.002328 11 C 0.391223 -0.078349 0.002631 -0.001964 12 H -0.023223 0.000533 -0.000064 0.000080 13 H 0.501007 0.001954 0.000056 0.002358 14 C 0.001954 5.187656 0.396374 0.399978 15 H 0.000056 0.396374 0.467188 -0.021818 16 H 0.002358 0.399978 -0.021818 0.472004 Mulliken atomic charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.209003 8 H 0.202042 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= -0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1544 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2491 ZZZY= 0.0000 XXYY= -136.6652 XXZZ= -121.0231 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382925453D+02 E-N=-9.757276652522D+02 KE= 2.312793206092D+02 1|1|UNPC-CHWS-143|FOpt|RHF|3-21G|C6H10|MH2710|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||IRC-last-opti||0,1|C,1.5116989603,0.109148515 3,-0.2567067582|H,1.5376075829,0.2141749012,-1.3280872269|C,0.73083990 2,-1.0747519033,0.2566904386|H,1.2099333904,-1.9922384972,-0.075219621 4|H,0.7349853865,-1.0793839584,1.3416193235|C,2.1382006476,0.984679255 1,0.4995359165|H,2.6822735959,1.8089822865,0.0794804075|H,2.1314113835 ,0.9157015262,1.5718903596|C,-1.5115230201,0.1115607708,0.256704509|H, -1.537264058,0.2166512202,1.3280827394|C,-0.7325499605,-1.0735923124,- 0.2566675666|H,-1.2131036767,-1.990307892,0.0752619227|H,-0.7367028288 ,-1.0782407593,-1.341596353|C,-2.1366302533,0.9880716609,-0.4995567124 |H,-2.6793899934,1.8132488582,-0.0795186893|H,-2.1299510585,0.91906032 82,-1.5719096891||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|RM SD=5.363e-009|RMSF=4.745e-006|Dipole=-0.0001191,-0.1497262,0.0000016|Q uadrupole=-2.2073221,0.3270817,1.8802404,0.0020162,-0.1183288,0.000111 1|PG=C01 [X(C6H10)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 15:19:25 2013.