Entering Link 1 = C:\G09W\l1.exe PID= 6020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 30-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairIRCalwaysopt.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; --------------------------- Chair TS IRC always product --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.12805 -0.99012 -0.47794 H -2.66864 -1.81308 -0.05079 H -2.1167 -0.93359 -1.55097 C -1.51065 -0.10189 0.27085 C -0.73343 1.08002 -0.25236 H -1.54066 -0.19478 1.34327 H -1.21047 1.99881 0.07879 H -0.74391 1.0802 -1.33723 C 2.12822 -0.98975 0.47797 H 2.66895 -1.81263 0.05084 H 2.11685 -0.93319 1.551 C 1.51066 -0.10164 -0.27085 C 0.73325 1.08015 0.25232 H 1.54069 -0.19456 -1.34326 H 1.21013 1.99901 -0.07885 H 0.74373 1.08036 1.3372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3156 estimate D2E/DX2 ! ! R4 R(4,5) 1.5082 estimate D2E/DX2 ! ! R5 R(4,6) 1.0768 estimate D2E/DX2 ! ! R6 R(5,7) 1.0869 estimate D2E/DX2 ! ! R7 R(5,8) 1.0849 estimate D2E/DX2 ! ! R8 R(5,13) 1.5511 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3156 estimate D2E/DX2 ! ! R12 R(12,13) 1.5082 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0869 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3002 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8386 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.861 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.9924 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.7024 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3052 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.3035 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.0015 estimate D2E/DX2 ! ! A9 A(4,5,13) 111.9916 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.4742 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.4091 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.5414 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3002 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8386 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.861 estimate D2E/DX2 ! ! A16 A(9,12,13) 124.9924 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7024 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3052 estimate D2E/DX2 ! ! A19 A(5,13,12) 111.9916 estimate D2E/DX2 ! ! A20 A(5,13,15) 108.4091 estimate D2E/DX2 ! ! A21 A(5,13,16) 109.5414 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.3035 estimate D2E/DX2 ! ! A23 A(12,13,16) 110.0015 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4742 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9346 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1157 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2479 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.7018 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 116.7979 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -0.9823 estimate D2E/DX2 ! ! D7 D(1,4,5,13) -123.0481 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -63.2504 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 178.9694 estimate D2E/DX2 ! ! D10 D(6,4,5,13) 56.9036 estimate D2E/DX2 ! ! D11 D(4,5,13,12) 64.6349 estimate D2E/DX2 ! ! D12 D(4,5,13,15) -174.6907 estimate D2E/DX2 ! ! D13 D(4,5,13,16) -57.6936 estimate D2E/DX2 ! ! D14 D(7,5,13,12) -174.6907 estimate D2E/DX2 ! ! D15 D(7,5,13,15) -54.0164 estimate D2E/DX2 ! ! D16 D(7,5,13,16) 62.9808 estimate D2E/DX2 ! ! D17 D(8,5,13,12) -57.6936 estimate D2E/DX2 ! ! D18 D(8,5,13,15) 62.9808 estimate D2E/DX2 ! ! D19 D(8,5,13,16) 179.9779 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.9346 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1157 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.2479 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7018 estimate D2E/DX2 ! ! D24 D(9,12,13,5) -123.0481 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 116.7979 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -0.9823 estimate D2E/DX2 ! ! D27 D(14,12,13,5) 56.9036 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -63.2504 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.9694 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 -2.128055 -0.990124 -0.477942 2 1 0 -2.668642 -1.813077 -0.050787 3 1 0 -2.116696 -0.933595 -1.550972 4 6 0 -1.510645 -0.101886 0.270853 5 6 0 -0.733434 1.080021 -0.252356 6 1 0 -1.540658 -0.194776 1.343267 7 1 0 -1.210466 1.998812 0.078794 8 1 0 -0.743910 1.080202 -1.337234 9 6 0 2.128221 -0.989752 0.477970 10 1 0 2.668948 -1.812628 0.050838 11 1 0 2.116853 -0.933195 1.550997 12 6 0 1.510662 -0.101639 -0.270850 13 6 0 0.733253 1.080152 0.252325 14 1 0 1.540691 -0.194555 -1.343262 15 1 0 1.210129 1.999013 -0.078851 16 1 0 0.743728 1.080365 1.337203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073288 0.000000 3 H 1.074578 1.824469 0.000000 4 C 1.315620 2.091073 2.092387 0.000000 5 C 2.506263 3.486499 2.766671 1.508214 0.000000 6 H 2.072297 2.415498 3.042087 1.076847 2.196071 7 H 3.175793 4.083328 3.475112 2.130710 1.086920 8 H 2.634480 3.705482 2.446549 2.138026 1.084929 9 C 4.362299 4.895645 4.705219 3.751340 3.606440 10 H 4.895646 5.338557 5.122585 4.521509 4.476109 11 H 4.705218 5.122584 5.248348 3.935554 3.928009 12 C 3.751340 4.521507 3.935555 3.069485 2.536263 13 C 3.606440 4.476107 3.928010 2.536263 1.551088 14 H 3.852454 4.691331 3.737085 3.453202 2.825998 15 H 4.498631 5.438537 4.672804 3.455240 2.156870 16 H 3.978544 4.684314 4.536476 2.759894 2.169955 6 7 8 9 10 6 H 0.000000 7 H 2.553379 0.000000 8 H 3.073347 1.751186 0.000000 9 C 3.852454 4.498631 3.978544 0.000000 10 H 4.691332 5.438539 4.684315 1.073290 0.000000 11 H 3.737085 4.672803 4.536475 1.074577 1.824470 12 C 3.453202 3.455240 2.759895 1.315620 2.091074 13 C 2.825998 2.156870 2.169955 2.506263 3.486501 14 H 4.088049 3.794992 2.616189 2.072297 2.415499 15 H 3.794992 2.425723 2.499202 3.175793 4.083329 16 H 2.616189 2.499202 3.060340 2.634480 3.705484 11 12 13 14 15 11 H 0.000000 12 C 2.092386 0.000000 13 C 2.766670 1.508214 0.000000 14 H 3.042086 1.076848 2.196072 0.000000 15 H 3.475111 2.130710 1.086920 2.553380 0.000000 16 H 2.446549 2.138026 1.084929 3.073347 1.751186 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 2.172510 -0.992921 0.193943 2 1 0 2.652299 -1.815835 -0.300590 3 1 0 2.302355 -0.936377 1.259148 4 6 0 1.461916 -0.104745 -0.467159 5 6 0 0.760159 1.077104 0.153710 6 1 0 1.350647 -0.197648 -1.534206 7 1 0 1.189421 1.995930 -0.237299 8 1 0 0.913211 1.077301 1.227789 9 6 0 -2.172510 -0.992920 -0.193943 10 1 0 -2.652300 -1.815836 0.300591 11 1 0 -2.302354 -0.936377 -1.259147 12 6 0 -1.461916 -0.104745 0.467159 13 6 0 -0.760159 1.077104 -0.153710 14 1 0 -1.350647 -0.197649 1.534206 15 1 0 -1.189421 1.995930 0.237299 16 1 0 -0.913211 1.077301 -1.227789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7043503 2.2021681 1.7911452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.8318482576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691664145 A.U. after 11 cycles Convg = 0.4466D-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 -- -11.16988 -11.16960 -11.16876 -11.16857 -11.15423 Alpha occ. eigenvalues -- -11.15423 -1.09905 -1.04809 -0.97722 -0.86494 Alpha occ. eigenvalues -- -0.75844 -0.75501 -0.64690 -0.63627 -0.60007 Alpha occ. eigenvalues -- -0.59835 -0.55396 -0.52315 -0.50032 -0.47354 Alpha occ. eigenvalues -- -0.46628 -0.36011 -0.35771 Alpha virt. eigenvalues -- 0.19076 0.19595 0.28436 0.28796 0.30650 Alpha virt. eigenvalues -- 0.32493 0.33130 0.35814 0.36383 0.37657 Alpha virt. eigenvalues -- 0.38350 0.38857 0.43957 0.50102 0.52804 Alpha virt. eigenvalues -- 0.59323 0.61890 0.84700 0.90396 0.93233 Alpha virt. eigenvalues -- 0.94700 0.94796 1.01733 1.02438 1.05226 Alpha virt. eigenvalues -- 1.08841 1.09194 1.12126 1.12278 1.14938 Alpha virt. eigenvalues -- 1.19770 1.22973 1.27961 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35043 1.37236 1.40348 1.40372 1.44132 Alpha virt. eigenvalues -- 1.46254 1.48757 1.62207 1.62851 1.65963 Alpha virt. eigenvalues -- 1.72730 1.77109 1.97779 2.18740 2.25882 Alpha virt. eigenvalues -- 2.48881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187315 0.396367 0.399967 0.548919 -0.078367 -0.040250 2 H 0.396367 0.467262 -0.021816 -0.051152 0.002629 -0.002167 3 H 0.399967 -0.021816 0.471943 -0.055036 -0.001972 0.002329 4 C 0.548919 -0.051152 -0.055036 5.266848 0.267387 0.398169 5 C -0.078367 0.002629 -0.001972 0.267387 5.458838 -0.041281 6 H -0.040250 -0.002167 0.002329 0.398169 -0.041281 0.461301 7 H 0.000601 -0.000064 0.000077 -0.048754 0.387699 -0.000204 8 H 0.001949 0.000056 0.002360 -0.050446 0.391211 0.002268 9 C -0.000061 0.000005 0.000000 0.000719 0.000824 0.000053 10 H 0.000005 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000031 0.000000 0.000029 12 C 0.000719 0.000006 0.000031 0.001657 -0.090597 0.000176 13 C 0.000824 -0.000071 0.000000 -0.090597 0.248146 -0.000367 14 H 0.000053 0.000001 0.000029 0.000176 -0.000367 0.000018 15 H -0.000049 0.000001 0.000000 0.003922 -0.044978 -0.000026 16 H 0.000086 0.000001 0.000004 -0.001296 -0.041212 0.001947 7 8 9 10 11 12 1 C 0.000601 0.001949 -0.000061 0.000005 0.000000 0.000719 2 H -0.000064 0.000056 0.000005 0.000000 0.000000 0.000006 3 H 0.000077 0.002360 0.000000 0.000000 0.000000 0.000031 4 C -0.048754 -0.050446 0.000719 0.000006 0.000031 0.001657 5 C 0.387699 0.391211 0.000824 -0.000071 0.000000 -0.090597 6 H -0.000204 0.002268 0.000053 0.000001 0.000029 0.000176 7 H 0.503918 -0.023234 -0.000049 0.000001 0.000000 0.003922 8 H -0.023234 0.500918 0.000086 0.000001 0.000004 -0.001296 9 C -0.000049 0.000086 5.187315 0.396367 0.399967 0.548919 10 H 0.000001 0.000001 0.396367 0.467262 -0.021816 -0.051152 11 H 0.000000 0.000004 0.399967 -0.021816 0.471942 -0.055036 12 C 0.003922 -0.001296 0.548919 -0.051152 -0.055036 5.266848 13 C -0.044978 -0.041212 -0.078367 0.002629 -0.001972 0.267387 14 H -0.000026 0.001947 -0.040250 -0.002167 0.002329 0.398169 15 H -0.001428 -0.001245 0.000601 -0.000064 0.000077 -0.048754 16 H -0.001245 0.002906 0.001949 0.000056 0.002360 -0.050446 13 14 15 16 1 C 0.000824 0.000053 -0.000049 0.000086 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000000 0.000029 0.000000 0.000004 4 C -0.090597 0.000176 0.003922 -0.001296 5 C 0.248146 -0.000367 -0.044978 -0.041212 6 H -0.000367 0.000018 -0.000026 0.001947 7 H -0.044978 -0.000026 -0.001428 -0.001245 8 H -0.041212 0.001947 -0.001245 0.002906 9 C -0.078367 -0.040250 0.000601 0.001949 10 H 0.002629 -0.002167 -0.000064 0.000056 11 H -0.001972 0.002329 0.000077 0.002360 12 C 0.267387 0.398169 -0.048754 -0.050446 13 C 5.458838 -0.041281 0.387699 0.391211 14 H -0.041281 0.461301 -0.000204 0.002268 15 H 0.387699 -0.000204 0.503918 -0.023234 16 H 0.391211 0.002268 -0.023234 0.500918 Mulliken atomic charges: 1 1 C -0.418078 2 H 0.208944 3 H 0.202084 4 C -0.190555 5 C -0.457889 6 H 0.218005 7 H 0.223764 8 H 0.213726 9 C -0.418078 10 H 0.208943 11 H 0.202084 12 C -0.190555 13 C -0.457889 14 H 0.218005 15 H 0.223764 16 H 0.213726 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007050 4 C 0.027449 5 C -0.020399 9 C -0.007050 12 C 0.027449 13 C -0.020399 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.5919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3776 Z= 0.0000 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7886 YY= -38.3588 ZZ= -36.3407 XY= 0.0000 XZ= 0.5363 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9592 YY= 0.4705 ZZ= 2.4887 XY= 0.0000 XZ= 0.5363 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1796 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.1409 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8848 YYZ= 0.0000 XYZ= 0.2269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.0087 YYYY= -251.8204 ZZZZ= -93.0530 XXXY= 0.0000 XXXZ= 7.3854 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.0259 ZZZY= 0.0000 XXYY= -136.0510 XXZZ= -120.1998 YYZZ= -59.9714 XXYZ= 0.0000 YYXZ= -3.7322 ZZXY= 0.0000 N-N= 2.188318482576D+02 E-N=-9.759172161490D+02 KE= 2.312795859502D+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 -0.000043944 0.000024044 -0.000015165 2 1 -0.000003694 0.000001106 -0.000001911 3 1 -0.000007683 0.000005717 -0.000000041 4 6 0.000004120 -0.000017178 -0.000006193 5 6 -0.000001592 -0.000007846 0.000005820 6 1 0.000004218 -0.000005098 -0.000001098 7 1 -0.000000083 -0.000001361 0.000001804 8 1 -0.000000913 0.000000610 0.000000733 9 6 0.000044675 0.000022901 0.000013613 10 1 0.000002978 0.000002197 0.000002460 11 1 0.000007682 0.000005756 0.000001092 12 6 -0.000004119 -0.000017194 0.000005831 13 6 0.000001595 -0.000007819 -0.000005860 14 1 -0.000004224 -0.000005075 0.000001402 15 1 0.000000075 -0.000001377 -0.000001797 16 1 0.000000911 0.000000617 -0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044675 RMS 0.000011784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168879 RMS 0.000039178 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 DSYEVD returned Info= 128 IAlg= 4 N= 42 NDim= 42 NE2= 795429 trying DSYEV. Eigenvalues --- 0.00230 0.00657 0.00657 0.01726 0.01726 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04129 Eigenvalues --- 0.04129 0.05421 0.05421 0.09217 0.09217 Eigenvalues --- 0.12754 0.12754 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21962 0.21962 Eigenvalues --- 0.22000 0.22000 0.27559 0.31531 0.31531 Eigenvalues --- 0.35171 0.35171 0.35405 0.35405 0.36378 Eigenvalues --- 0.36378 0.36657 0.36658 0.36817 0.36818 Eigenvalues --- 0.63035 0.63035 RFO step: Lambda=-2.09932721D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00530194 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R2 2.03066 0.00000 0.00000 0.00000 0.00000 2.03066 R3 2.48616 0.00001 0.00000 0.00002 0.00002 2.48618 R4 2.85011 0.00001 0.00000 0.00003 0.00003 2.85014 R5 2.03495 0.00000 0.00000 0.00000 0.00000 2.03494 R6 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R7 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R8 2.93113 0.00005 0.00000 0.00019 0.00019 2.93132 R9 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R10 2.03066 0.00000 0.00000 0.00000 0.00000 2.03066 R11 2.48616 0.00001 0.00000 0.00002 0.00002 2.48618 R12 2.85011 0.00001 0.00000 0.00003 0.00003 2.85014 R13 2.03495 0.00000 0.00000 0.00000 0.00000 2.03494 R14 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R15 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 A1 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A2 2.12648 0.00000 0.00000 0.00002 0.00002 2.12651 A3 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12686 A4 2.18153 -0.00003 0.00000 -0.00012 -0.00012 2.18141 A5 2.08920 0.00001 0.00000 0.00005 0.00005 2.08925 A6 2.01245 0.00001 0.00000 0.00007 0.00007 2.01253 A7 1.90771 -0.00004 0.00000 -0.00026 -0.00026 1.90744 A8 1.91989 -0.00006 0.00000 -0.00011 -0.00011 1.91978 A9 1.95462 0.00017 0.00000 0.00084 0.00084 1.95546 A10 1.87578 0.00002 0.00000 -0.00015 -0.00015 1.87563 A11 1.89210 -0.00007 0.00000 -0.00051 -0.00051 1.89159 A12 1.91186 -0.00002 0.00000 0.00014 0.00014 1.91200 A13 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A14 2.12648 0.00000 0.00000 0.00002 0.00002 2.12651 A15 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12686 A16 2.18153 -0.00003 0.00000 -0.00012 -0.00012 2.18141 A17 2.08920 0.00001 0.00000 0.00005 0.00005 2.08925 A18 2.01245 0.00001 0.00000 0.00007 0.00007 2.01253 A19 1.95462 0.00017 0.00000 0.00084 0.00084 1.95546 A20 1.89210 -0.00007 0.00000 -0.00051 -0.00051 1.89159 A21 1.91186 -0.00002 0.00000 0.00014 0.00014 1.91200 A22 1.90771 -0.00004 0.00000 -0.00026 -0.00026 1.90744 A23 1.91989 -0.00006 0.00000 -0.00011 -0.00011 1.91978 A24 1.87578 0.00002 0.00000 -0.00015 -0.00015 1.87563 D1 -3.14045 0.00002 0.00000 0.00081 0.00081 -3.13964 D2 0.00202 -0.00001 0.00000 -0.00062 -0.00062 0.00140 D3 0.00433 0.00000 0.00000 0.00046 0.00046 0.00479 D4 -3.13639 -0.00002 0.00000 -0.00097 -0.00097 -3.13736 D5 2.03851 -0.00005 0.00000 -0.00471 -0.00471 2.03380 D6 -0.01714 -0.00001 0.00000 -0.00430 -0.00430 -0.02145 D7 -2.14760 -0.00006 0.00000 -0.00498 -0.00498 -2.15258 D8 -1.10393 -0.00002 0.00000 -0.00333 -0.00333 -1.10726 D9 3.12361 0.00001 0.00000 -0.00293 -0.00293 3.12068 D10 0.99316 -0.00003 0.00000 -0.00361 -0.00361 0.98955 D11 1.12809 0.00000 0.00000 -0.00238 -0.00238 1.12572 D12 -3.04893 0.00001 0.00000 -0.00252 -0.00252 -3.05144 D13 -1.00694 -0.00002 0.00000 -0.00290 -0.00290 -1.00985 D14 -3.04893 0.00001 0.00000 -0.00252 -0.00252 -3.05144 D15 -0.94276 0.00001 0.00000 -0.00266 -0.00266 -0.94542 D16 1.09922 -0.00001 0.00000 -0.00304 -0.00304 1.09618 D17 -1.00694 -0.00002 0.00000 -0.00290 -0.00290 -1.00985 D18 1.09922 -0.00001 0.00000 -0.00304 -0.00304 1.09618 D19 3.14121 -0.00004 0.00000 -0.00343 -0.00343 3.13777 D20 -3.14045 0.00002 0.00000 0.00081 0.00081 -3.13964 D21 0.00202 -0.00001 0.00000 -0.00062 -0.00062 0.00140 D22 0.00433 0.00000 0.00000 0.00046 0.00046 0.00479 D23 -3.13639 -0.00002 0.00000 -0.00097 -0.00097 -3.13736 D24 -2.14760 -0.00006 0.00000 -0.00498 -0.00498 -2.15258 D25 2.03851 -0.00005 0.00000 -0.00471 -0.00471 2.03380 D26 -0.01714 -0.00001 0.00000 -0.00430 -0.00430 -0.02145 D27 0.99316 -0.00003 0.00000 -0.00361 -0.00361 0.98955 D28 -1.10393 -0.00002 0.00000 -0.00333 -0.00333 -1.10726 D29 3.12361 0.00001 0.00000 -0.00293 -0.00293 3.12068 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.016772 0.001800 NO RMS Displacement 0.005299 0.001200 NO Predicted change in Energy=-1.049701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133250 -0.987860 -0.480352 2 1 0 -2.674468 -1.811031 -0.054415 3 1 0 -2.125571 -0.927260 -1.553194 4 6 0 -1.511146 -0.103877 0.269614 5 6 0 -0.733602 1.078526 -0.252021 6 1 0 -1.538284 -0.200234 1.341797 7 1 0 -1.210398 1.996849 0.080758 8 1 0 -0.744755 1.080462 -1.336889 9 6 0 2.133416 -0.987488 0.480380 10 1 0 2.674772 -1.810579 0.054466 11 1 0 2.125727 -0.926858 1.553220 12 6 0 1.511163 -0.103631 -0.269611 13 6 0 0.733421 1.078656 0.251990 14 1 0 1.538317 -0.200013 -1.341791 15 1 0 1.210062 1.997050 -0.080814 16 1 0 0.744573 1.080625 1.336859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073289 0.000000 3 H 1.074579 1.824466 0.000000 4 C 1.315632 2.091097 2.092392 0.000000 5 C 2.506212 3.486480 2.766551 1.508229 0.000000 6 H 2.072334 2.415572 3.042111 1.076846 2.196131 7 H 3.174112 4.081877 3.472427 2.130532 1.086919 8 H 2.634299 3.705302 2.446300 2.137958 1.084928 9 C 4.373493 4.907135 4.719960 3.756064 3.608963 10 H 4.907135 5.350348 5.138883 4.525597 4.478602 11 H 4.719960 5.138883 5.265296 3.943576 3.931440 12 C 3.756064 4.525597 3.943575 3.070035 2.537080 13 C 3.608963 4.478602 3.931440 2.537080 1.551188 14 H 3.852686 4.690445 3.741344 3.450376 2.825576 15 H 4.499673 5.439830 4.673964 3.455672 2.156578 16 H 3.982807 4.689046 4.541115 2.762304 2.170148 6 7 8 9 10 6 H 0.000000 7 H 2.554388 0.000000 8 H 3.073309 1.751089 0.000000 9 C 3.852686 4.499673 3.982807 0.000000 10 H 4.690445 5.439830 4.689046 1.073289 0.000000 11 H 3.741345 4.673964 4.541116 1.074579 1.824466 12 C 3.450376 3.455672 2.762304 1.315632 2.091096 13 C 2.825576 2.156578 2.170148 2.506212 3.486480 14 H 4.082538 3.795429 2.617643 2.072334 2.415572 15 H 3.795429 2.425847 2.497833 3.174112 4.081876 16 H 2.617643 2.497833 3.060560 2.634299 3.705301 11 12 13 14 15 11 H 0.000000 12 C 2.092392 0.000000 13 C 2.766551 1.508229 0.000000 14 H 3.042112 1.076846 2.196131 0.000000 15 H 3.472427 2.130532 1.086919 2.554388 0.000000 16 H 2.446301 2.137958 1.084928 3.073309 1.751089 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 -2.178189 -0.990391 -0.193267 2 1 0 -2.658224 -1.813521 0.300667 3 1 0 -2.312821 -0.929775 -1.257654 4 6 0 -1.462065 -0.106471 0.467595 5 6 0 -0.760449 1.075874 -0.152525 6 1 0 -1.346811 -0.202840 1.533910 7 1 0 -1.188834 1.994233 0.240537 8 1 0 -0.915345 1.077827 -1.226336 9 6 0 2.178189 -0.990391 0.193268 10 1 0 2.658224 -1.813521 -0.300667 11 1 0 2.312821 -0.929776 1.257654 12 6 0 1.462065 -0.106471 -0.467595 13 6 0 0.760449 1.075874 0.152525 14 1 0 1.346811 -0.202840 -1.533910 15 1 0 1.188834 1.994233 -0.240537 16 1 0 0.915345 1.077826 1.226336 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7200452 2.1950856 1.7877539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7769970626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691665655 A.U. after 14 cycles Convg = 0.2030D-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 -0.000035141 0.000019058 -0.000010410 2 1 -0.000004871 0.000005320 0.000000004 3 1 0.000016057 -0.000011478 -0.000003666 4 6 0.000001586 0.000013324 0.000021318 5 6 0.000061511 0.000002858 0.000021455 6 1 0.000039727 -0.000032463 -0.000006186 7 1 -0.000012425 0.000013247 -0.000004578 8 1 0.000022666 -0.000009858 -0.000002737 9 6 0.000035123 0.000019087 0.000010432 10 1 0.000004932 0.000005229 -0.000000019 11 1 -0.000016079 -0.000011449 0.000003592 12 6 -0.000001618 0.000013370 -0.000021216 13 6 -0.000061514 0.000002851 -0.000021460 14 1 -0.000039713 -0.000032482 0.000006166 15 1 0.000012422 0.000013253 0.000004576 16 1 -0.000022662 -0.000009867 0.000002729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061514 RMS 0.000021101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089213 RMS 0.000015476 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= -1.51D-06 DEPred=-1.05D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 1.66D-02 DXNew= 5.0454D-01 4.9807D-02 Trust test= 1.44D+00 RLast= 1.66D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00167 0.00349 0.00657 0.01726 0.01881 Eigenvalues --- 0.03202 0.03205 0.03205 0.03331 0.04124 Eigenvalues --- 0.04333 0.05421 0.05539 0.09224 0.09268 Eigenvalues --- 0.12759 0.12806 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21860 0.21963 Eigenvalues --- 0.22000 0.23720 0.30455 0.31531 0.31626 Eigenvalues --- 0.35171 0.35274 0.35405 0.35412 0.36378 Eigenvalues --- 0.36383 0.36658 0.36660 0.36817 0.36818 Eigenvalues --- 0.63018 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18754032D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78166 -0.78166 Iteration 1 RMS(Cart)= 0.00801569 RMS(Int)= 0.00002523 Iteration 2 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R2 2.03066 0.00000 0.00000 0.00002 0.00002 2.03068 R3 2.48618 0.00001 0.00002 0.00003 0.00004 2.48623 R4 2.85014 0.00000 0.00002 -0.00003 0.00000 2.85014 R5 2.03494 0.00000 0.00000 -0.00002 -0.00002 2.03492 R6 2.05398 0.00002 0.00000 0.00008 0.00008 2.05406 R7 2.05022 0.00000 0.00000 0.00001 0.00001 2.05023 R8 2.93132 -0.00009 0.00015 -0.00061 -0.00046 2.93086 R9 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R10 2.03066 0.00000 0.00000 0.00001 0.00002 2.03068 R11 2.48618 0.00001 0.00002 0.00003 0.00004 2.48623 R12 2.85014 0.00000 0.00002 -0.00003 0.00000 2.85014 R13 2.03494 0.00000 0.00000 -0.00002 -0.00002 2.03492 R14 2.05398 0.00002 0.00000 0.00008 0.00008 2.05406 R15 2.05022 0.00000 0.00000 0.00001 0.00001 2.05023 A1 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 A2 2.12651 0.00000 0.00002 -0.00002 0.00000 2.12651 A3 2.12686 0.00000 -0.00001 0.00002 0.00001 2.12687 A4 2.18141 -0.00002 -0.00009 -0.00014 -0.00023 2.18118 A5 2.08925 0.00000 0.00004 0.00001 0.00005 2.08930 A6 2.01253 0.00002 0.00006 0.00013 0.00018 2.01271 A7 1.90744 0.00001 -0.00020 0.00023 0.00003 1.90747 A8 1.91978 0.00000 -0.00009 -0.00006 -0.00015 1.91962 A9 1.95546 0.00000 0.00066 -0.00016 0.00050 1.95596 A10 1.87563 0.00000 -0.00012 0.00011 0.00000 1.87563 A11 1.89159 0.00000 -0.00040 0.00007 -0.00033 1.89125 A12 1.91200 0.00000 0.00011 -0.00017 -0.00006 1.91194 A13 2.02981 0.00000 -0.00001 0.00000 -0.00001 2.02981 A14 2.12651 0.00000 0.00002 -0.00002 0.00000 2.12651 A15 2.12686 0.00000 -0.00001 0.00001 0.00000 2.12687 A16 2.18141 -0.00002 -0.00009 -0.00014 -0.00023 2.18118 A17 2.08925 0.00000 0.00004 0.00001 0.00005 2.08930 A18 2.01253 0.00002 0.00006 0.00013 0.00018 2.01271 A19 1.95546 0.00000 0.00066 -0.00016 0.00050 1.95596 A20 1.89159 0.00000 -0.00040 0.00007 -0.00033 1.89125 A21 1.91200 0.00000 0.00011 -0.00017 -0.00006 1.91194 A22 1.90744 0.00001 -0.00020 0.00023 0.00003 1.90747 A23 1.91978 0.00000 -0.00009 -0.00006 -0.00015 1.91962 A24 1.87563 0.00000 -0.00012 0.00011 0.00000 1.87563 D1 -3.13964 0.00000 0.00064 -0.00011 0.00053 -3.13911 D2 0.00140 0.00001 -0.00048 0.00075 0.00026 0.00166 D3 0.00479 0.00001 0.00036 0.00057 0.00093 0.00571 D4 -3.13736 0.00002 -0.00076 0.00142 0.00066 -3.13671 D5 2.03380 -0.00001 -0.00368 -0.00390 -0.00758 2.02622 D6 -0.02145 -0.00002 -0.00336 -0.00414 -0.00751 -0.02896 D7 -2.15258 -0.00001 -0.00390 -0.00377 -0.00767 -2.16025 D8 -1.10726 -0.00002 -0.00260 -0.00472 -0.00733 -1.11458 D9 3.12068 -0.00003 -0.00229 -0.00496 -0.00725 3.11343 D10 0.98955 -0.00002 -0.00282 -0.00459 -0.00741 0.98214 D11 1.12572 -0.00001 -0.00186 -0.00370 -0.00556 1.12016 D12 -3.05144 -0.00001 -0.00197 -0.00347 -0.00544 -3.05688 D13 -1.00985 -0.00001 -0.00227 -0.00339 -0.00566 -1.01551 D14 -3.05144 -0.00001 -0.00197 -0.00347 -0.00544 -3.05688 D15 -0.94542 0.00000 -0.00208 -0.00324 -0.00531 -0.95073 D16 1.09618 0.00000 -0.00238 -0.00316 -0.00554 1.09064 D17 -1.00985 -0.00001 -0.00227 -0.00339 -0.00566 -1.01551 D18 1.09618 0.00000 -0.00238 -0.00316 -0.00554 1.09064 D19 3.13777 0.00000 -0.00268 -0.00308 -0.00576 3.13201 D20 -3.13964 0.00000 0.00064 -0.00011 0.00053 -3.13911 D21 0.00140 0.00001 -0.00048 0.00075 0.00026 0.00166 D22 0.00479 0.00001 0.00036 0.00057 0.00093 0.00571 D23 -3.13736 0.00002 -0.00076 0.00142 0.00066 -3.13671 D24 -2.15258 -0.00001 -0.00390 -0.00377 -0.00767 -2.16025 D25 2.03380 -0.00001 -0.00368 -0.00390 -0.00758 2.02622 D26 -0.02145 -0.00002 -0.00336 -0.00414 -0.00751 -0.02896 D27 0.98955 -0.00002 -0.00282 -0.00459 -0.00741 0.98214 D28 -1.10726 -0.00002 -0.00260 -0.00472 -0.00733 -1.11458 D29 3.12068 -0.00003 -0.00229 -0.00496 -0.00725 3.11343 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.023097 0.001800 NO RMS Displacement 0.008010 0.001200 NO Predicted change in Energy=-1.007394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139255 -0.984487 -0.484340 2 1 0 -2.679848 -1.809156 -0.060523 3 1 0 -2.137793 -0.916967 -1.556802 4 6 0 -1.510314 -0.107017 0.267611 5 6 0 -0.733726 1.077216 -0.251284 6 1 0 -1.530799 -0.210539 1.339262 7 1 0 -1.210704 1.994424 0.084428 8 1 0 -0.745850 1.082098 -1.336139 9 6 0 2.139421 -0.984113 0.484367 10 1 0 2.680152 -1.808703 0.060574 11 1 0 2.137948 -0.916563 1.556828 12 6 0 1.510332 -0.106770 -0.267608 13 6 0 0.733545 1.077347 0.251253 14 1 0 1.530834 -0.210319 -1.339256 15 1 0 1.210369 1.994626 -0.084484 16 1 0 0.745669 1.082261 1.336108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073285 0.000000 3 H 1.074587 1.824466 0.000000 4 C 1.315656 2.091115 2.092423 0.000000 5 C 2.506082 3.486392 2.766324 1.508227 0.000000 6 H 2.072375 2.415634 3.042149 1.076834 2.196241 7 H 3.171689 4.080027 3.468332 2.130581 1.086959 8 H 2.633992 3.704982 2.445906 2.137852 1.084934 9 C 4.386965 4.919650 4.739772 3.759899 3.611819 10 H 4.919649 5.361368 5.159816 4.527538 4.481110 11 H 4.739772 5.159816 5.289296 3.953132 3.935853 12 C 3.759899 4.527539 3.953132 3.067696 2.537299 13 C 3.611819 4.481111 3.935852 2.537299 1.550944 14 H 3.847048 4.682017 3.742393 3.441115 2.823060 15 H 4.500553 5.440875 4.674963 3.455862 2.156146 16 H 3.988516 4.695214 4.547548 2.765054 2.169896 6 7 8 9 10 6 H 0.000000 7 H 2.557134 0.000000 8 H 3.073244 1.751124 0.000000 9 C 3.847048 4.500553 3.988516 0.000000 10 H 4.682016 5.440874 4.695214 1.073284 0.000000 11 H 3.742393 4.674963 4.547549 1.074588 1.824466 12 C 3.441115 3.455862 2.765054 1.315656 2.091114 13 C 2.823060 2.156146 2.169896 2.506082 3.486391 14 H 4.067931 3.795235 2.617947 2.072374 2.415634 15 H 3.795235 2.426958 2.495223 3.171690 4.080026 16 H 2.617947 2.495223 3.060316 2.633992 3.704981 11 12 13 14 15 11 H 0.000000 12 C 2.092423 0.000000 13 C 2.766324 1.508227 0.000000 14 H 3.042149 1.076834 2.196241 0.000000 15 H 3.468332 2.130581 1.086959 2.557134 0.000000 16 H 2.445906 2.137852 1.084934 3.073243 1.751125 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 -2.185063 -0.986783 -0.191998 2 1 0 -2.663763 -1.811413 0.300721 3 1 0 -2.327959 -0.919248 -1.254898 4 6 0 -1.460560 -0.109377 0.468459 5 6 0 -0.760780 1.074799 -0.150237 6 1 0 -1.336627 -0.212912 1.533115 7 1 0 -1.188154 1.992042 0.246622 8 1 0 -0.918811 1.079697 -1.223589 9 6 0 2.185063 -0.986783 0.191998 10 1 0 2.663763 -1.811412 -0.300721 11 1 0 2.327959 -0.919248 1.254899 12 6 0 1.460560 -0.109377 -0.468459 13 6 0 0.760780 1.074799 0.150237 14 1 0 1.336627 -0.212912 -1.533115 15 1 0 1.188154 1.992042 -0.246622 16 1 0 0.918811 1.079697 1.223589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7397586 2.1879911 1.7845015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7405874569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691666817 A.U. after 9 cycles Convg = 0.6582D-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 0.000010516 -0.000010191 0.000003317 2 1 -0.000007502 0.000005793 0.000001362 3 1 -0.000004245 0.000001800 -0.000001038 4 6 0.000011003 -0.000012460 0.000021819 5 6 0.000044101 0.000035554 -0.000007636 6 1 0.000011955 -0.000011626 -0.000005329 7 1 -0.000024172 -0.000002249 -0.000025663 8 1 0.000000278 -0.000006621 -0.000005478 9 6 -0.000010947 -0.000009498 -0.000002384 10 1 0.000007913 0.000005166 -0.000001688 11 1 0.000004246 0.000001763 0.000000432 12 6 -0.000010993 -0.000012455 -0.000021628 13 6 -0.000044099 0.000035522 0.000007660 14 1 -0.000011956 -0.000011637 0.000005136 15 1 0.000024181 -0.000002240 0.000025658 16 1 -0.000000277 -0.000006621 0.000005459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044101 RMS 0.000015780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086524 RMS 0.000019919 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= -1.16D-06 DEPred=-1.01D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2408D-02 Trust test= 1.15D+00 RLast= 3.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00157 0.00290 0.00657 0.01726 0.01883 Eigenvalues --- 0.03202 0.03205 0.03205 0.03373 0.04121 Eigenvalues --- 0.04345 0.05421 0.05557 0.09228 0.09346 Eigenvalues --- 0.12762 0.12873 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21964 0.21987 Eigenvalues --- 0.22000 0.25670 0.31531 0.31566 0.31854 Eigenvalues --- 0.35171 0.35284 0.35405 0.35428 0.36378 Eigenvalues --- 0.36389 0.36658 0.36661 0.36817 0.36818 Eigenvalues --- 0.63019 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.85646489D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20408 -0.25750 0.05342 Iteration 1 RMS(Cart)= 0.00203496 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00001 2.03068 R3 2.48623 0.00000 0.00001 0.00000 0.00001 2.48624 R4 2.85014 0.00002 0.00000 0.00007 0.00007 2.85020 R5 2.03492 0.00000 0.00000 -0.00001 -0.00002 2.03491 R6 2.05406 0.00000 0.00002 -0.00001 0.00001 2.05407 R7 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 R8 2.93086 -0.00003 -0.00010 -0.00004 -0.00014 2.93072 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48623 0.00000 0.00001 0.00000 0.00001 2.48624 R12 2.85014 0.00002 0.00000 0.00007 0.00007 2.85020 R13 2.03492 0.00000 0.00000 -0.00001 -0.00002 2.03491 R14 2.05406 0.00000 0.00002 -0.00001 0.00001 2.05407 R15 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12651 0.00000 0.00000 -0.00001 -0.00001 2.12650 A3 2.12687 0.00000 0.00000 0.00001 0.00001 2.12688 A4 2.18118 0.00001 -0.00004 0.00004 0.00000 2.18118 A5 2.08930 -0.00001 0.00001 -0.00004 -0.00003 2.08926 A6 2.01271 0.00000 0.00003 0.00000 0.00004 2.01274 A7 1.90747 0.00002 0.00002 -0.00001 0.00001 1.90749 A8 1.91962 0.00002 -0.00002 -0.00003 -0.00005 1.91957 A9 1.95596 -0.00009 0.00006 -0.00030 -0.00024 1.95572 A10 1.87563 -0.00002 0.00001 -0.00008 -0.00007 1.87555 A11 1.89125 0.00005 -0.00004 0.00031 0.00027 1.89152 A12 1.91194 0.00002 -0.00002 0.00011 0.00009 1.91203 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12651 0.00000 0.00000 -0.00001 -0.00001 2.12650 A15 2.12687 0.00000 0.00000 0.00001 0.00001 2.12688 A16 2.18118 0.00001 -0.00004 0.00004 0.00000 2.18118 A17 2.08930 -0.00001 0.00001 -0.00004 -0.00003 2.08926 A18 2.01271 0.00000 0.00003 0.00000 0.00004 2.01274 A19 1.95596 -0.00009 0.00006 -0.00030 -0.00024 1.95572 A20 1.89125 0.00005 -0.00004 0.00031 0.00027 1.89152 A21 1.91194 0.00002 -0.00002 0.00011 0.00009 1.91203 A22 1.90747 0.00002 0.00002 -0.00001 0.00001 1.90749 A23 1.91962 0.00002 -0.00002 -0.00003 -0.00005 1.91957 A24 1.87563 -0.00002 0.00001 -0.00008 -0.00007 1.87555 D1 -3.13911 0.00001 0.00006 0.00037 0.00044 -3.13867 D2 0.00166 0.00001 0.00009 0.00019 0.00028 0.00194 D3 0.00571 -0.00001 0.00016 -0.00021 -0.00005 0.00566 D4 -3.13671 0.00000 0.00019 -0.00039 -0.00021 -3.13691 D5 2.02622 -0.00001 -0.00130 -0.00160 -0.00290 2.02332 D6 -0.02896 -0.00001 -0.00130 -0.00149 -0.00279 -0.03175 D7 -2.16025 0.00000 -0.00130 -0.00140 -0.00270 -2.16295 D8 -1.11458 -0.00001 -0.00132 -0.00143 -0.00275 -1.11733 D9 3.11343 -0.00001 -0.00132 -0.00132 -0.00264 3.11079 D10 0.98214 0.00000 -0.00132 -0.00123 -0.00255 0.97959 D11 1.12016 0.00000 -0.00101 0.00094 -0.00007 1.12009 D12 -3.05688 -0.00001 -0.00098 0.00096 -0.00001 -3.05690 D13 -1.01551 0.00001 -0.00100 0.00110 0.00010 -1.01541 D14 -3.05688 -0.00001 -0.00098 0.00096 -0.00001 -3.05690 D15 -0.95073 -0.00001 -0.00094 0.00098 0.00004 -0.95070 D16 1.09064 0.00001 -0.00097 0.00112 0.00015 1.09079 D17 -1.01551 0.00001 -0.00100 0.00110 0.00010 -1.01541 D18 1.09064 0.00001 -0.00097 0.00112 0.00015 1.09079 D19 3.13201 0.00002 -0.00099 0.00126 0.00027 3.13228 D20 -3.13911 0.00001 0.00006 0.00037 0.00044 -3.13867 D21 0.00166 0.00001 0.00009 0.00019 0.00028 0.00194 D22 0.00571 -0.00001 0.00016 -0.00021 -0.00005 0.00566 D23 -3.13671 0.00000 0.00019 -0.00039 -0.00021 -3.13691 D24 -2.16025 0.00000 -0.00130 -0.00140 -0.00270 -2.16295 D25 2.02622 -0.00001 -0.00130 -0.00160 -0.00290 2.02332 D26 -0.02896 -0.00001 -0.00130 -0.00149 -0.00279 -0.03175 D27 0.98214 0.00000 -0.00132 -0.00123 -0.00255 0.97959 D28 -1.11458 -0.00001 -0.00132 -0.00143 -0.00275 -1.11733 D29 3.11343 -0.00001 -0.00132 -0.00132 -0.00264 3.11079 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006876 0.001800 NO RMS Displacement 0.002034 0.001200 NO Predicted change in Energy=-1.499694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141021 -0.983617 -0.485017 2 1 0 -2.681798 -1.808241 -0.061351 3 1 0 -2.141432 -0.914624 -1.557390 4 6 0 -1.510124 -0.107624 0.267026 5 6 0 -0.733566 1.076777 -0.251636 6 1 0 -1.528950 -0.212534 1.338564 7 1 0 -1.210960 1.993914 0.083694 8 1 0 -0.745246 1.081522 -1.336506 9 6 0 2.141187 -0.983243 0.485045 10 1 0 2.682102 -1.807788 0.061402 11 1 0 2.141586 -0.914219 1.557416 12 6 0 1.510142 -0.107377 -0.267024 13 6 0 0.733385 1.076908 0.251605 14 1 0 1.528986 -0.212315 -1.338558 15 1 0 1.210625 1.994115 -0.083750 16 1 0 0.745064 1.081685 1.336475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074590 1.824467 0.000000 4 C 1.315661 2.091113 2.092437 0.000000 5 C 2.506116 3.486424 2.766362 1.508263 0.000000 6 H 2.072353 2.415596 3.042140 1.076826 2.196291 7 H 3.170826 4.079312 3.466775 2.130627 1.086964 8 H 2.634011 3.704995 2.445960 2.137854 1.084943 9 C 4.390709 4.923450 4.745216 3.761158 3.612559 10 H 4.923449 5.365305 5.165725 4.528532 4.481685 11 H 4.745216 5.165725 5.295872 3.956095 3.937414 12 C 3.761158 4.528532 3.956095 3.067119 2.537062 13 C 3.612559 4.481685 3.937414 2.537062 1.550869 14 H 3.846087 4.680699 3.743406 3.438757 2.821754 15 H 4.501270 5.441450 4.676394 3.455839 2.156287 16 H 3.989084 4.695634 4.548798 2.764787 2.169900 6 7 8 9 10 6 H 0.000000 7 H 2.558170 0.000000 8 H 3.073235 1.751090 0.000000 9 C 3.846087 4.501270 3.989084 0.000000 10 H 4.680699 5.441450 4.695634 1.073284 0.000000 11 H 3.743406 4.676394 4.548798 1.074590 1.824467 12 C 3.438757 3.455839 2.764787 1.315661 2.091113 13 C 2.821755 2.156287 2.169900 2.506116 3.486423 14 H 4.064228 3.794410 2.616514 2.072353 2.415596 15 H 3.794411 2.427367 2.495527 3.170826 4.079312 16 H 2.616514 2.495527 3.060368 2.634012 3.704994 11 12 13 14 15 11 H 0.000000 12 C 2.092437 0.000000 13 C 2.766362 1.508263 0.000000 14 H 3.042140 1.076826 2.196291 0.000000 15 H 3.466774 2.130627 1.086964 2.558170 0.000000 16 H 2.445960 2.137854 1.084943 3.073235 1.751090 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 -2.186993 -0.985874 -0.191421 2 1 0 -2.665668 -1.810460 0.301397 3 1 0 -2.332224 -0.916866 -1.253913 4 6 0 -1.460234 -0.109945 0.468530 5 6 0 -0.760738 1.074397 -0.150255 6 1 0 -1.334180 -0.214869 1.532792 7 1 0 -1.188392 1.991570 0.246478 8 1 0 -0.918828 1.079158 -1.223609 9 6 0 2.186993 -0.985874 0.191421 10 1 0 2.665668 -1.810460 -0.301396 11 1 0 2.332224 -0.916866 1.253913 12 6 0 1.460234 -0.109945 -0.468530 13 6 0 0.760738 1.074397 0.150255 14 1 0 1.334180 -0.214869 -1.532792 15 1 0 1.188392 1.991570 -0.246478 16 1 0 0.918828 1.079158 1.223609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456905 2.1859385 1.7835825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7310327081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.691666994 A.U. after 9 cycles Convg = 0.1673D-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 -0.000014336 0.000009765 0.000004161 2 1 0.000005329 -0.000003367 0.000000548 3 1 0.000008042 -0.000006606 -0.000000639 4 6 -0.000006917 -0.000014401 0.000001286 5 6 0.000026478 0.000024796 0.000010005 6 1 0.000010424 -0.000003824 -0.000000408 7 1 -0.000011200 -0.000003686 -0.000008651 8 1 0.000004803 -0.000002673 0.000000838 9 6 0.000014208 0.000009971 -0.000003885 10 1 -0.000005224 -0.000003526 -0.000000642 11 1 -0.000008032 -0.000006632 0.000000477 12 6 0.000006937 -0.000014427 -0.000001270 13 6 -0.000026484 0.000024784 -0.000009996 14 1 -0.000010425 -0.000003825 0.000000370 15 1 0.000011199 -0.000003678 0.000008651 16 1 -0.000004803 -0.000002673 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026484 RMS 0.000010221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038730 RMS 0.000010340 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= -1.76D-07 DEPred=-1.50D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.50D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00150 0.00287 0.00657 0.01725 0.01898 Eigenvalues --- 0.03205 0.03205 0.03265 0.03649 0.04123 Eigenvalues --- 0.04365 0.05420 0.05545 0.09223 0.09227 Eigenvalues --- 0.12761 0.12832 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16037 0.21963 0.21972 Eigenvalues --- 0.22000 0.23727 0.29405 0.31531 0.31647 Eigenvalues --- 0.35171 0.35253 0.35405 0.35420 0.36378 Eigenvalues --- 0.36381 0.36658 0.36659 0.36817 0.36818 Eigenvalues --- 0.63025 0.63035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.70121451D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14950 -0.04442 -0.32077 0.21569 Iteration 1 RMS(Cart)= 0.00032981 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R4 2.85020 0.00001 0.00000 0.00006 0.00007 2.85027 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R6 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05406 R7 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 R8 2.93072 -0.00002 -0.00011 0.00005 -0.00006 2.93065 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R12 2.85020 0.00001 0.00000 0.00006 0.00007 2.85027 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05406 R15 2.05025 0.00000 0.00000 -0.00001 0.00000 2.05025 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12650 0.00000 -0.00001 -0.00001 -0.00001 2.12648 A3 2.12688 0.00000 0.00001 0.00001 0.00001 2.12689 A4 2.18118 0.00001 0.00000 0.00005 0.00006 2.18123 A5 2.08926 0.00000 -0.00001 0.00000 -0.00001 2.08925 A6 2.01274 -0.00001 0.00001 -0.00005 -0.00004 2.01270 A7 1.90749 0.00001 0.00006 -0.00004 0.00002 1.90751 A8 1.91957 0.00001 0.00000 -0.00003 -0.00003 1.91955 A9 1.95572 -0.00004 -0.00017 -0.00002 -0.00019 1.95554 A10 1.87555 -0.00001 0.00002 -0.00003 -0.00001 1.87554 A11 1.89152 0.00002 0.00012 0.00012 0.00024 1.89177 A12 1.91203 0.00000 -0.00002 0.00000 -0.00002 1.91201 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12650 0.00000 -0.00001 -0.00001 -0.00001 2.12648 A15 2.12688 0.00000 0.00001 0.00001 0.00001 2.12689 A16 2.18118 0.00001 0.00000 0.00005 0.00006 2.18123 A17 2.08926 0.00000 -0.00001 0.00000 -0.00001 2.08925 A18 2.01274 -0.00001 0.00001 -0.00005 -0.00004 2.01270 A19 1.95572 -0.00004 -0.00017 -0.00002 -0.00019 1.95554 A20 1.89152 0.00002 0.00012 0.00012 0.00024 1.89177 A21 1.91203 0.00000 -0.00002 0.00000 -0.00002 1.91201 A22 1.90749 0.00001 0.00006 -0.00004 0.00002 1.90751 A23 1.91957 0.00001 0.00000 -0.00003 -0.00003 1.91955 A24 1.87555 -0.00001 0.00002 -0.00003 -0.00001 1.87554 D1 -3.13867 -0.00001 -0.00005 -0.00020 -0.00026 -3.13892 D2 0.00194 0.00000 0.00020 -0.00025 -0.00005 0.00190 D3 0.00566 0.00001 -0.00001 0.00011 0.00010 0.00577 D4 -3.13691 0.00001 0.00025 0.00007 0.00031 -3.13660 D5 2.02332 0.00000 -0.00022 -0.00023 -0.00044 2.02287 D6 -0.03175 0.00000 -0.00028 -0.00014 -0.00042 -0.03217 D7 -2.16295 0.00001 -0.00013 -0.00011 -0.00024 -2.16319 D8 -1.11733 -0.00001 -0.00046 -0.00018 -0.00064 -1.11798 D9 3.11079 -0.00001 -0.00053 -0.00010 -0.00062 3.11017 D10 0.97959 0.00000 -0.00038 -0.00006 -0.00045 0.97914 D11 1.12009 0.00000 -0.00008 -0.00008 -0.00016 1.11993 D12 -3.05690 -0.00001 -0.00003 -0.00006 -0.00009 -3.05698 D13 -1.01541 0.00000 0.00005 -0.00003 0.00002 -1.01539 D14 -3.05690 -0.00001 -0.00003 -0.00006 -0.00009 -3.05698 D15 -0.95070 -0.00001 0.00002 -0.00004 -0.00002 -0.95071 D16 1.09079 0.00000 0.00010 -0.00001 0.00009 1.09088 D17 -1.01541 0.00000 0.00005 -0.00003 0.00002 -1.01539 D18 1.09079 0.00000 0.00010 -0.00001 0.00009 1.09088 D19 3.13228 0.00001 0.00018 0.00002 0.00020 3.13248 D20 -3.13867 -0.00001 -0.00005 -0.00020 -0.00026 -3.13892 D21 0.00194 0.00000 0.00020 -0.00025 -0.00005 0.00190 D22 0.00566 0.00001 -0.00001 0.00011 0.00010 0.00577 D23 -3.13691 0.00001 0.00025 0.00007 0.00031 -3.13660 D24 -2.16295 0.00001 -0.00013 -0.00011 -0.00024 -2.16319 D25 2.02332 0.00000 -0.00022 -0.00023 -0.00044 2.02287 D26 -0.03175 0.00000 -0.00028 -0.00014 -0.00042 -0.03217 D27 0.97959 0.00000 -0.00038 -0.00006 -0.00045 0.97914 D28 -1.11733 -0.00001 -0.00046 -0.00018 -0.00064 -1.11798 D29 3.11079 -0.00001 -0.00053 -0.00010 -0.00062 3.11017 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.728314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5509 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8392 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8613 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9723 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7061 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3216 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.291 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9834 -DE/DX = 0.0 ! ! A9 A(4,5,13) 112.0546 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4613 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.3764 -DE/DX = 0.0 ! ! A12 A(8,5,13) 109.5513 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2993 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8392 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8613 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9723 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.706 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3216 -DE/DX = 0.0 ! ! A19 A(5,13,12) 112.0546 -DE/DX = 0.0 ! ! A20 A(5,13,15) 108.3764 -DE/DX = 0.0 ! ! A21 A(5,13,16) 109.5513 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.291 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9834 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4613 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8325 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1113 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3244 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7318 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.9275 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.819 -DE/DX = 0.0 ! ! D7 D(1,4,5,13) -123.9277 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.0185 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.235 -DE/DX = 0.0 ! ! D10 D(6,4,5,13) 56.1263 -DE/DX = 0.0 ! ! D11 D(4,5,13,12) 64.1765 -DE/DX = 0.0 ! ! D12 D(4,5,13,15) -175.1472 -DE/DX = 0.0 ! ! D13 D(4,5,13,16) -58.1786 -DE/DX = 0.0 ! ! D14 D(7,5,13,12) -175.1472 -DE/DX = 0.0 ! ! D15 D(7,5,13,15) -54.471 -DE/DX = 0.0 ! ! D16 D(7,5,13,16) 62.4977 -DE/DX = 0.0 ! ! D17 D(8,5,13,12) -58.1786 -DE/DX = 0.0 ! ! D18 D(8,5,13,15) 62.4977 -DE/DX = 0.0 ! ! D19 D(8,5,13,16) 179.4664 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8325 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1113 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3244 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7318 -DE/DX = 0.0 ! ! D24 D(9,12,13,5) -123.9277 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9275 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.819 -DE/DX = 0.0 ! ! D27 D(14,12,13,5) 56.1263 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0185 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.141021 -0.983617 -0.485017 2 1 0 -2.681798 -1.808241 -0.061351 3 1 0 -2.141432 -0.914624 -1.557390 4 6 0 -1.510124 -0.107624 0.267026 5 6 0 -0.733566 1.076777 -0.251636 6 1 0 -1.528950 -0.212534 1.338564 7 1 0 -1.210960 1.993914 0.083694 8 1 0 -0.745246 1.081522 -1.336506 9 6 0 2.141187 -0.983243 0.485045 10 1 0 2.682102 -1.807788 0.061402 11 1 0 2.141586 -0.914219 1.557416 12 6 0 1.510142 -0.107377 -0.267024 13 6 0 0.733385 1.076908 0.251605 14 1 0 1.528986 -0.212315 -1.338558 15 1 0 1.210625 1.994115 -0.083750 16 1 0 0.745064 1.081685 1.336475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074590 1.824467 0.000000 4 C 1.315661 2.091113 2.092437 0.000000 5 C 2.506116 3.486424 2.766362 1.508263 0.000000 6 H 2.072353 2.415596 3.042140 1.076826 2.196291 7 H 3.170826 4.079312 3.466775 2.130627 1.086964 8 H 2.634011 3.704995 2.445960 2.137854 1.084943 9 C 4.390709 4.923450 4.745216 3.761158 3.612559 10 H 4.923449 5.365305 5.165725 4.528532 4.481685 11 H 4.745216 5.165725 5.295872 3.956095 3.937414 12 C 3.761158 4.528532 3.956095 3.067119 2.537062 13 C 3.612559 4.481685 3.937414 2.537062 1.550869 14 H 3.846087 4.680699 3.743406 3.438757 2.821754 15 H 4.501270 5.441450 4.676394 3.455839 2.156287 16 H 3.989084 4.695634 4.548798 2.764787 2.169900 6 7 8 9 10 6 H 0.000000 7 H 2.558170 0.000000 8 H 3.073235 1.751090 0.000000 9 C 3.846087 4.501270 3.989084 0.000000 10 H 4.680699 5.441450 4.695634 1.073284 0.000000 11 H 3.743406 4.676394 4.548798 1.074590 1.824467 12 C 3.438757 3.455839 2.764787 1.315661 2.091113 13 C 2.821755 2.156287 2.169900 2.506116 3.486423 14 H 4.064228 3.794410 2.616514 2.072353 2.415596 15 H 3.794411 2.427367 2.495527 3.170826 4.079312 16 H 2.616514 2.495527 3.060368 2.634012 3.704994 11 12 13 14 15 11 H 0.000000 12 C 2.092437 0.000000 13 C 2.766362 1.508263 0.000000 14 H 3.042140 1.076826 2.196291 0.000000 15 H 3.466774 2.130627 1.086964 2.558170 0.000000 16 H 2.445960 2.137854 1.084943 3.073235 1.751090 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 -2.186993 -0.985874 -0.191421 2 1 0 -2.665668 -1.810460 0.301397 3 1 0 -2.332224 -0.916866 -1.253913 4 6 0 -1.460234 -0.109945 0.468530 5 6 0 -0.760738 1.074397 -0.150255 6 1 0 -1.334180 -0.214869 1.532792 7 1 0 -1.188392 1.991570 0.246478 8 1 0 -0.918828 1.079158 -1.223609 9 6 0 2.186993 -0.985874 0.191421 10 1 0 2.665668 -1.810460 -0.301396 11 1 0 2.332224 -0.916866 1.253913 12 6 0 1.460234 -0.109945 -0.468530 13 6 0 0.760738 1.074397 0.150255 14 1 0 1.334180 -0.214869 -1.532792 15 1 0 1.188392 1.991570 -0.246478 16 1 0 0.918828 1.079158 1.223609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7456905 2.1859385 1.7835825 ********************************************************************** 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 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04820 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64667 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59895 -0.55353 -0.52382 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46623 -0.36012 -0.35779 Alpha virt. eigenvalues -- 0.19005 0.19673 0.28446 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35711 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44018 0.50066 0.52807 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84678 0.90496 0.93236 Alpha virt. eigenvalues -- 0.94763 0.94783 1.01701 1.02383 1.05189 Alpha virt. eigenvalues -- 1.08795 1.09193 1.12179 1.12277 1.14995 Alpha virt. eigenvalues -- 1.19764 1.23000 1.27927 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37257 1.40325 1.40429 1.44117 Alpha virt. eigenvalues -- 1.46234 1.48713 1.62139 1.62824 1.65833 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97847 2.18672 2.25557 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187665 0.396372 0.399980 0.549000 -0.078364 -0.040202 2 H 0.396372 0.467186 -0.021818 -0.051143 0.002631 -0.002165 3 H 0.399980 -0.021818 0.472001 -0.055071 -0.001964 0.002328 4 C 0.549000 -0.051143 -0.055071 5.266734 0.267072 0.398153 5 C -0.078364 0.002631 -0.001964 0.267072 5.458615 -0.041255 6 H -0.040202 -0.002165 0.002328 0.398153 -0.041255 0.461011 7 H 0.000534 -0.000064 0.000080 -0.048825 0.387693 -0.000155 8 H 0.001954 0.000056 0.002359 -0.050530 0.391229 0.002267 9 C -0.000064 0.000004 0.000000 0.000696 0.000847 0.000059 10 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 11 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 12 C 0.000696 0.000006 0.000027 0.001769 -0.090251 0.000185 13 C 0.000847 -0.000071 0.000001 -0.090251 0.248409 -0.000402 14 H 0.000059 0.000001 0.000028 0.000185 -0.000402 0.000019 15 H -0.000049 0.000001 0.000000 0.003923 -0.045047 -0.000024 16 H 0.000080 0.000001 0.000004 -0.001255 -0.041192 0.001943 7 8 9 10 11 12 1 C 0.000534 0.001954 -0.000064 0.000004 0.000000 0.000696 2 H -0.000064 0.000056 0.000004 0.000000 0.000000 0.000006 3 H 0.000080 0.002359 0.000000 0.000000 0.000000 0.000027 4 C -0.048825 -0.050530 0.000696 0.000006 0.000027 0.001769 5 C 0.387693 0.391229 0.000847 -0.000071 0.000001 -0.090251 6 H -0.000155 0.002267 0.000059 0.000001 0.000028 0.000185 7 H 0.503860 -0.023223 -0.000049 0.000001 0.000000 0.003923 8 H -0.023223 0.500998 0.000080 0.000001 0.000004 -0.001255 9 C -0.000049 0.000080 5.187665 0.396372 0.399980 0.549000 10 H 0.000001 0.000001 0.396372 0.467186 -0.021818 -0.051143 11 H 0.000000 0.000004 0.399980 -0.021818 0.472002 -0.055071 12 C 0.003923 -0.001255 0.549000 -0.051143 -0.055071 5.266734 13 C -0.045047 -0.041192 -0.078364 0.002631 -0.001964 0.267072 14 H -0.000024 0.001943 -0.040202 -0.002165 0.002328 0.398153 15 H -0.001409 -0.001295 0.000534 -0.000064 0.000080 -0.048825 16 H -0.001295 0.002907 0.001954 0.000056 0.002359 -0.050530 13 14 15 16 1 C 0.000847 0.000059 -0.000049 0.000080 2 H -0.000071 0.000001 0.000001 0.000001 3 H 0.000001 0.000028 0.000000 0.000004 4 C -0.090251 0.000185 0.003923 -0.001255 5 C 0.248409 -0.000402 -0.045047 -0.041192 6 H -0.000402 0.000019 -0.000024 0.001943 7 H -0.045047 -0.000024 -0.001409 -0.001295 8 H -0.041192 0.001943 -0.001295 0.002907 9 C -0.078364 -0.040202 0.000534 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001964 0.002328 0.000080 0.002359 12 C 0.267072 0.398153 -0.048825 -0.050530 13 C 5.458615 -0.041255 0.387693 0.391229 14 H -0.041255 0.461011 -0.000155 0.002267 15 H 0.387693 -0.000155 0.503860 -0.023223 16 H 0.391229 0.002267 -0.023223 0.500998 Mulliken atomic charges: 1 1 C -0.418514 2 H 0.209004 3 H 0.202044 4 C -0.190489 5 C -0.457951 6 H 0.218208 7 H 0.224001 8 H 0.213696 9 C -0.418514 10 H 0.209004 11 H 0.202044 12 C -0.190489 13 C -0.457951 14 H 0.218208 15 H 0.224001 16 H 0.213696 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007466 4 C 0.027720 5 C -0.020254 9 C -0.007466 12 C 0.027720 13 C -0.020254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.9280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7318 YY= -38.3926 ZZ= -36.3671 XY= 0.0000 XZ= 0.6178 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9013 YY= 0.4379 ZZ= 2.4634 XY= 0.0000 XZ= 0.6178 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2429 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2239 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8662 YYZ= 0.0000 XYZ= 0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3402 YYYY= -250.2576 ZZZZ= -92.9484 XXXY= 0.0000 XXXZ= 8.4379 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2450 ZZZY= 0.0000 XXYY= -136.6916 XXZZ= -121.0503 YYZZ= -59.6632 XXYZ= 0.0000 YYXZ= -3.8711 ZZXY= 0.0000 N-N= 2.187310327081D+02 E-N=-9.757131021936D+02 KE= 2.312792919804D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|30-Nov-2013|0||# opt rh f/3-21g geom=connectivity||Chair TS IRC always product||0,1|C,-2.14102 11374,-0.983616583,-0.4850173796|H,-2.6817982358,-1.8082414772,-0.0613 510136|H,-2.141431996,-0.9146238134,-1.5573899436|C,-1.5101238657,-0.1 076237602,0.2670264728|C,-0.733565922,1.0767769948,-0.2516355832|H,-1. 5289497838,-0.2125344248,1.3385640434|H,-1.2109603039,1.9939141415,0.0 836935972|H,-0.7452461439,1.0815216959,-1.3365057899|C,2.1411867462,-0 .9832426786,0.4850447054|H,2.6821024711,-1.8077883571,0.0614018706|H,2 .1415858742,-0.9142194045,1.5574155422|C,1.5101420662,-0.1073771743,-0 .2670237764|C,0.7333848706,1.0769075018,0.2516049244|H,1.5289856185,-0 .2123148659,-1.3385583433|H,1.2106249498,1.9941154938,-0.0837501014|H, 0.7450643018,1.0816847213,1.336475005||Version=IA32W-G09RevB.01|State= 1-A|HF=-231.691667|RMSD=1.673e-009|RMSF=1.022e-005|Dipole=-0.0000126,0 .1498264,-0.0000022|Quadrupole=-2.207224,0.3255742,1.8816498,-0.000214 6,-0.091141,0.0000145|PG=C01 [X(C6H10)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 12:27:18 2013.