Entering Link 1 = C:\G09W\l1.exe PID= 2776. 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 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\chair.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Chair ----- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.53378 1.09474 0.91859 H 1.04643 1.76947 1.57559 H -0.38382 0.66153 1.27008 C 1.03479 0.79028 -0.34027 C 0.42164 -0.07356 -1.23818 H 1.95804 1.25383 -0.63937 H 0.85012 -0.27577 -2.20008 H -0.50151 -0.56454 -0.99334 C 0.74892 -1.80786 -0.31611 H 0.41293 -2.57843 -0.98173 H 1.62441 -1.25445 -0.59978 C 0.07945 -1.53316 0.86912 C 0.46118 -0.55091 1.7735 H -0.79165 -2.11947 1.10185 H -0.09079 -0.378 2.67636 H 1.32245 0.06465 1.59316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8559 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.4622 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.5612 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.8024 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.8889 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.1234 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 84.4194 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 91.4716 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 103.7266 calculate D2E/DX2 analytically ! ! A8 A(4,1,16) 93.966 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 83.3328 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A16 A(7,5,11) 85.8437 calculate D2E/DX2 analytically ! ! A17 A(8,5,11) 101.1479 calculate D2E/DX2 analytically ! ! A18 A(5,8,9) 79.2584 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 92.4663 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 96.0719 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 81.7589 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A25 A(5,11,9) 83.5211 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A29 A(1,13,12) 109.7523 calculate D2E/DX2 analytically ! ! A30 A(1,13,15) 105.3684 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 100.9835 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 82.3953 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 86.2603 calculate D2E/DX2 analytically ! ! A34 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A35 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 59.726 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -120.274 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) 94.1224 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) -85.8776 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,12) -166.9062 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,15) 60.8171 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -37.3846 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,15) -169.6613 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,7) -180.0 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,11) -99.0224 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,11) 80.9776 calculate D2E/DX2 analytically ! ! D19 D(4,5,8,9) -88.7479 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 91.2521 calculate D2E/DX2 analytically ! ! D21 D(11,5,8,9) 0.145 calculate D2E/DX2 analytically ! ! D22 D(4,5,11,9) 120.2138 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,9) -117.4864 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,9) -0.2522 calculate D2E/DX2 analytically ! ! D25 D(5,8,9,10) -118.2384 calculate D2E/DX2 analytically ! ! D26 D(5,8,9,11) -0.2402 calculate D2E/DX2 analytically ! ! D27 D(5,8,9,12) 120.3884 calculate D2E/DX2 analytically ! ! D28 D(8,9,11,5) 0.1415 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) 96.1212 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,5) -83.8788 calculate D2E/DX2 analytically ! ! D31 D(8,9,12,13) -92.1462 calculate D2E/DX2 analytically ! ! D32 D(8,9,12,14) 87.8538 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 56.7 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,3) 92.263 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,1) -123.3 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,3) -87.737 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533783 1.094744 0.918585 2 1 0 1.046433 1.769473 1.575588 3 1 0 -0.383823 0.661531 1.270079 4 6 0 1.034785 0.790283 -0.340271 5 6 0 0.421642 -0.073561 -1.238185 6 1 0 1.958044 1.253827 -0.639374 7 1 0 0.850118 -0.275775 -2.200079 8 1 0 -0.501509 -0.564544 -0.993340 9 6 0 0.748921 -1.807862 -0.316107 10 1 0 0.412934 -2.578434 -0.981730 11 1 0 1.624414 -1.254452 -0.599778 12 6 0 0.079451 -1.533157 0.869121 13 6 0 0.461180 -0.550913 1.773498 14 1 0 -0.791647 -2.119474 1.101854 15 1 0 -0.090788 -0.378004 2.676358 16 1 0 1.322445 0.064652 1.593155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 3.161624 4.057628 3.145950 2.613935 1.991265 10 H 4.137395 5.083846 4.025276 3.485172 2.517983 11 H 3.002270 3.769668 3.346696 2.143816 1.802422 12 C 2.667344 3.513049 2.278606 2.788129 2.586166 13 C 1.855891 2.401224 1.561244 2.568238 3.049534 14 H 3.481601 4.327455 2.815779 3.725891 3.336707 15 H 2.376729 2.667700 1.773168 3.425180 3.959661 16 H 1.462232 1.727109 1.836299 2.085048 2.974396 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 3.307630 2.430407 1.888930 0.000000 10 H 4.146179 2.641542 2.211808 1.072251 0.000000 11 H 2.530679 2.029360 2.269452 1.073881 1.834803 12 C 3.684012 3.405132 2.178184 1.388675 2.151619 13 C 3.364467 4.002035 2.929564 2.455436 3.421177 14 H 4.687412 4.122788 2.625229 2.116852 2.450098 15 H 4.225478 4.967433 3.697320 3.421177 4.298516 16 H 2.608123 3.837656 3.226864 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 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 1.563017 0.092801 0.182907 2 1 0 2.514037 -0.056627 -0.289274 3 1 0 1.268411 -0.611102 0.938519 4 6 0 0.740626 1.155623 -0.167094 5 6 0 -0.500144 1.405644 0.404220 6 1 0 1.087324 1.829168 -0.930560 7 1 0 -1.097756 2.241652 0.098160 8 1 0 -0.896770 0.766660 1.170776 9 6 0 -1.542379 -0.099683 -0.378642 10 1 0 -2.564883 0.053461 -0.094467 11 1 0 -1.114249 0.590346 -1.081340 12 6 0 -0.796784 -1.149888 0.140566 13 6 0 0.529073 -1.403824 -0.185070 14 1 0 -1.277629 -1.809732 0.840663 15 1 0 1.061426 -2.229583 0.244401 16 1 0 1.059634 -0.778282 -0.878197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7390046 4.3996677 2.5302501 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 237.9756133884 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) = -231.420546465 A.U. after 14 cycles Convg = 0.7689D-08 -V/T = 1.9984 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.10D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.91D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.44D-05 9.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.21D-07 9.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.72D-09 5.67D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.78D-12 3.45D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -11.18789 -11.17411 -11.16875 -11.16110 -11.15697 Alpha occ. eigenvalues -- -11.15151 -1.15402 -1.02975 -1.02359 -0.86083 Alpha occ. eigenvalues -- -0.81435 -0.73351 -0.68158 -0.66491 -0.62368 Alpha occ. eigenvalues -- -0.60359 -0.56700 -0.54446 -0.52311 -0.51518 Alpha occ. eigenvalues -- -0.42324 -0.28784 -0.26314 Alpha virt. eigenvalues -- 0.14306 0.18275 0.27708 0.27922 0.29857 Alpha virt. eigenvalues -- 0.31829 0.32841 0.35594 0.36935 0.37249 Alpha virt. eigenvalues -- 0.37630 0.40495 0.42394 0.51660 0.54105 Alpha virt. eigenvalues -- 0.56988 0.60764 0.85446 0.89673 0.90637 Alpha virt. eigenvalues -- 0.94201 0.98382 0.99809 1.04091 1.05877 Alpha virt. eigenvalues -- 1.06440 1.06906 1.18618 1.20368 1.21311 Alpha virt. eigenvalues -- 1.24544 1.26987 1.29441 1.32827 1.33149 Alpha virt. eigenvalues -- 1.34114 1.37598 1.38113 1.42296 1.44595 Alpha virt. eigenvalues -- 1.44729 1.55215 1.65391 1.70339 1.70852 Alpha virt. eigenvalues -- 1.73884 2.06839 2.07889 2.12878 2.25447 Alpha virt. eigenvalues -- 2.52007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.781727 0.392932 0.401864 0.399119 -0.100975 -0.041811 2 H 0.392932 0.433945 -0.012442 -0.041503 0.002026 -0.001131 3 H 0.401864 -0.012442 0.427189 -0.031990 0.003689 0.001509 4 C 0.399119 -0.041503 -0.031990 5.459107 0.439249 0.411573 5 C -0.100975 0.002026 0.003689 0.439249 5.544187 -0.036663 6 H -0.041811 -0.001131 0.001509 0.411573 -0.036663 0.441301 7 H 0.002593 -0.000032 -0.000069 -0.045810 0.393755 -0.001638 8 H 0.002106 -0.000037 0.001177 -0.047500 0.415090 0.001641 9 C -0.005999 -0.000051 0.000254 -0.079565 -0.017267 0.000188 10 H 0.000131 0.000000 0.000003 0.002393 -0.003772 -0.000018 11 H 0.000978 -0.000001 0.000009 -0.039060 -0.057857 0.000840 12 C -0.072722 0.003037 -0.029069 -0.026310 -0.073407 -0.000022 13 C -0.070491 -0.020669 -0.072122 -0.101166 -0.010092 0.000465 14 H 0.000241 -0.000022 0.000234 -0.000235 0.000253 0.000001 15 H -0.019243 -0.000198 -0.005787 0.004062 0.000048 -0.000034 16 H -0.079745 -0.007627 -0.023271 -0.050486 0.000871 0.000583 7 8 9 10 11 12 1 C 0.002593 0.002106 -0.005999 0.000131 0.000978 -0.072722 2 H -0.000032 -0.000037 -0.000051 0.000000 -0.000001 0.003037 3 H -0.000069 0.001177 0.000254 0.000003 0.000009 -0.029069 4 C -0.045810 -0.047500 -0.079565 0.002393 -0.039060 -0.026310 5 C 0.393755 0.415090 -0.017267 -0.003772 -0.057857 -0.073407 6 H -0.001638 0.001641 0.000188 -0.000018 0.000840 -0.000022 7 H 0.447858 -0.017721 -0.009653 -0.000563 -0.003171 0.002492 8 H -0.017721 0.439514 -0.049702 -0.001332 0.002002 -0.032455 9 C -0.009653 -0.049702 5.540042 0.392991 0.421596 0.434359 10 H -0.000563 -0.001332 0.392991 0.453098 -0.019420 -0.046745 11 H -0.003171 0.002002 0.421596 -0.019420 0.450884 -0.048150 12 C 0.002492 -0.032455 0.434359 -0.046745 -0.048150 5.376989 13 C 0.000230 0.001057 -0.098265 0.002535 0.002169 0.412628 14 H -0.000028 0.000639 -0.036558 -0.001807 0.001633 0.410633 15 H 0.000000 -0.000005 0.002042 -0.000030 -0.000049 -0.041232 16 H -0.000035 0.000102 0.003917 -0.000077 0.001207 -0.033899 13 14 15 16 1 C -0.070491 0.000241 -0.019243 -0.079745 2 H -0.020669 -0.000022 -0.000198 -0.007627 3 H -0.072122 0.000234 -0.005787 -0.023271 4 C -0.101166 -0.000235 0.004062 -0.050486 5 C -0.010092 0.000253 0.000048 0.000871 6 H 0.000465 0.000001 -0.000034 0.000583 7 H 0.000230 -0.000028 0.000000 -0.000035 8 H 0.001057 0.000639 -0.000005 0.000102 9 C -0.098265 -0.036558 0.002042 0.003917 10 H 0.002535 -0.001807 -0.000030 -0.000077 11 H 0.002169 0.001633 -0.000049 0.001207 12 C 0.412628 0.410633 -0.041232 -0.033899 13 C 5.772088 -0.040970 0.392956 0.405536 14 H -0.040970 0.441356 -0.001339 0.001573 15 H 0.392956 -0.001339 0.445244 -0.014896 16 H 0.405536 0.001573 -0.014896 0.447070 Mulliken atomic charges: 1 1 C -0.590705 2 H 0.251775 3 H 0.338822 4 C -0.251878 5 C -0.499135 6 H 0.223216 7 H 0.231791 8 H 0.285424 9 C -0.498332 10 H 0.222615 11 H 0.286391 12 C -0.236128 13 C -0.575889 14 H 0.224396 15 H 0.238460 16 H 0.349176 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000109 4 C -0.028662 5 C 0.018080 9 C 0.010674 12 C -0.011732 13 C 0.011748 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.892251 2 H 0.576948 3 H 0.328069 4 C -0.532924 5 C -0.872975 6 H 0.530813 7 H 0.550837 8 H 0.304117 9 C -0.878580 10 H 0.567178 11 H 0.289373 12 C -0.535889 13 C -0.864034 14 H 0.545170 15 H 0.560280 16 H 0.323868 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012766 2 H 0.000000 3 H 0.000000 4 C -0.002112 5 C -0.018021 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.022029 10 H 0.000000 11 H 0.000000 12 C 0.009281 13 C 0.020114 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 548.7617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3739 Y= -0.1364 Z= 0.1685 Tot= 0.4322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8926 YY= -41.1134 ZZ= -41.5878 XY= -4.1893 XZ= -3.5640 YZ= -5.6176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9720 YY= -1.2488 ZZ= -1.7232 XY= -4.1893 XZ= -3.5640 YZ= -5.6176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5310 YYY= 0.5980 ZZZ= 0.6450 XYY= -1.0491 XXY= -1.3389 XXZ= -0.8783 XZZ= 0.6831 YZZ= 0.2884 YYZ= 1.0601 XYZ= -0.5189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.0621 YYYY= -333.1431 ZZZZ= -83.1634 XXXY= -12.3656 XXXZ= -17.6055 YYYX= -14.2654 YYYZ= -23.8975 ZZZX= -6.5189 ZZZY= -10.0789 XXYY= -111.0081 XXZZ= -75.0355 YYZZ= -73.0941 XXYZ= -7.7888 YYXZ= -3.0530 ZZXY= -1.3382 N-N= 2.379756133884D+02 E-N=-1.013958395035D+03 KE= 2.317943063020D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.871 -0.177 72.082 -2.578 -4.535 35.200 Calling FoFJK, ICntrl= 100147 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 -0.023902969 0.043139441 -0.049678091 2 1 -0.001314296 0.003284807 -0.001785438 3 1 -0.029040856 0.062363494 -0.026267883 4 6 -0.026939253 0.050660455 -0.035607743 5 6 -0.021708352 0.015309008 0.005947772 6 1 0.001130076 -0.001364762 0.001183758 7 1 -0.002745761 0.005590787 -0.001881024 8 1 -0.014567484 0.041339033 -0.030451763 9 6 0.019481925 -0.002278174 0.015021517 10 1 -0.000529118 -0.000653357 0.001112080 11 1 0.019876919 -0.053024263 0.022425399 12 6 0.026400764 -0.032838702 0.022501797 13 6 0.017596622 -0.067068791 0.025573850 14 1 -0.001307389 0.001871837 -0.000423184 15 1 0.001680893 -0.004663469 0.002021216 16 1 0.035888277 -0.061667344 0.050307737 ------------------------------------------------------------------- Cartesian Forces: Max 0.067068791 RMS 0.028231268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072940104 RMS 0.014332362 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06729 0.00937 0.01120 0.01191 0.01564 Eigenvalues --- 0.01621 0.01943 0.01995 0.02618 0.02932 Eigenvalues --- 0.03198 0.03390 0.03816 0.04767 0.05006 Eigenvalues --- 0.06434 0.06645 0.08114 0.08842 0.09039 Eigenvalues --- 0.09967 0.11241 0.11663 0.12621 0.15066 Eigenvalues --- 0.15320 0.17180 0.17579 0.30930 0.31297 Eigenvalues --- 0.32536 0.35223 0.38069 0.38460 0.39098 Eigenvalues --- 0.39980 0.40127 0.40199 0.40401 0.42550 Eigenvalues --- 0.49920 0.53739 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.30619 -0.27897 0.27521 0.26830 -0.26427 A6 D30 R7 D35 R15 1 -0.18656 -0.16988 0.16530 0.16279 0.16159 RFO step: Lambda0=1.549259414D-04 Lambda=-1.05314911D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.02643622 RMS(Int)= 0.00039962 Iteration 2 RMS(Cart)= 0.00034681 RMS(Int)= 0.00016279 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 0.00034 0.00000 -0.00045 -0.00045 2.02581 R2 2.02934 -0.00585 0.00000 -0.01580 -0.01589 2.01346 R3 2.62422 0.00055 0.00000 0.00041 0.00050 2.62472 R4 3.50713 0.05017 0.00000 0.07052 0.07093 3.57806 R5 2.76322 0.07294 0.00000 0.17196 0.17172 2.93494 R6 2.95032 0.06143 0.00000 0.15307 0.15283 3.10315 R7 2.62422 -0.01026 0.00000 -0.01808 -0.01828 2.60593 R8 2.03244 0.00005 0.00000 0.00035 0.00035 2.03278 R9 2.02626 -0.00046 0.00000 0.00012 0.00012 2.02638 R10 2.02934 -0.01412 0.00000 -0.01139 -0.01154 2.01781 R11 3.40608 0.05486 0.00000 0.12260 0.12266 3.52874 R12 3.56956 0.04745 0.00000 0.10950 0.10964 3.67920 R13 2.02626 -0.00006 0.00000 0.00045 0.00045 2.02671 R14 2.02934 -0.01110 0.00000 -0.01095 -0.01113 2.01822 R15 2.62422 -0.00363 0.00000 -0.01549 -0.01562 2.60859 R16 2.62422 -0.00487 0.00000 0.00076 0.00091 2.62513 R17 2.03244 -0.00005 0.00000 0.00036 0.00036 2.03280 R18 2.02626 0.00008 0.00000 -0.00060 -0.00060 2.02566 R19 2.02934 -0.00531 0.00000 -0.01718 -0.01703 2.01231 A1 2.05085 -0.00391 0.00000 -0.00442 -0.00468 2.04617 A2 2.11873 -0.00389 0.00000 -0.00547 -0.00580 2.11293 A3 1.86966 -0.00250 0.00000 -0.01156 -0.01161 1.85805 A4 1.47340 0.00004 0.00000 -0.00420 -0.00398 1.46942 A5 2.11361 0.00780 0.00000 0.00989 0.00953 2.12314 A6 1.59648 -0.00338 0.00000 0.02717 0.02700 1.62348 A7 1.81037 0.00739 0.00000 0.00857 0.00877 1.81914 A8 1.64002 0.01572 0.00000 0.01646 0.01626 1.65628 A9 2.16910 -0.00578 0.00000 -0.00452 -0.00465 2.16445 A10 2.05704 0.00244 0.00000 -0.00009 -0.00010 2.05694 A11 2.05704 0.00334 0.00000 0.00461 0.00459 2.06163 A12 2.11873 -0.00127 0.00000 0.00122 0.00133 2.12006 A13 2.11361 0.00289 0.00000 0.00148 0.00121 2.11482 A14 1.45443 0.00847 0.00000 0.01284 0.01273 1.46716 A15 2.05085 -0.00162 0.00000 -0.00270 -0.00263 2.04822 A16 1.49826 0.00597 0.00000 0.00781 0.00779 1.50604 A17 1.76536 -0.00810 0.00000 -0.00852 -0.00843 1.75693 A18 1.38332 0.00822 0.00000 0.00758 0.00753 1.39085 A19 1.61384 0.00055 0.00000 -0.00256 -0.00259 1.61125 A20 1.67677 -0.00518 0.00000 -0.00149 -0.00146 1.67531 A21 1.42696 0.00883 0.00000 0.01503 0.01498 1.44194 A22 2.05085 -0.00194 0.00000 -0.00318 -0.00314 2.04771 A23 2.11873 -0.00303 0.00000 -0.00114 -0.00100 2.11774 A24 2.11361 0.00497 0.00000 0.00432 0.00406 2.11767 A25 1.45772 0.00504 0.00000 0.00239 0.00231 1.46003 A26 2.16910 0.00085 0.00000 -0.00044 -0.00047 2.16863 A27 2.05704 0.00034 0.00000 0.00181 0.00176 2.05881 A28 2.05704 -0.00119 0.00000 -0.00137 -0.00141 2.05564 A29 1.91554 -0.00641 0.00000 -0.00854 -0.00861 1.90693 A30 1.83903 0.00276 0.00000 -0.00471 -0.00452 1.83451 A31 1.76250 -0.00029 0.00000 -0.00536 -0.00535 1.75715 A32 1.43807 0.00770 0.00000 0.00743 0.00733 1.44540 A33 1.50553 0.00180 0.00000 0.03406 0.03414 1.53966 A34 2.11873 -0.00135 0.00000 -0.00301 -0.00340 2.11533 A35 2.11361 0.00628 0.00000 0.00845 0.00838 2.12198 A36 2.05085 -0.00492 0.00000 -0.00545 -0.00578 2.04507 D1 3.14159 0.00070 0.00000 -0.00249 -0.00259 3.13900 D2 0.00000 0.00909 0.00000 0.01729 0.01720 0.01720 D3 0.00000 -0.01530 0.00000 -0.05044 -0.05072 -0.05072 D4 3.14159 -0.00691 0.00000 -0.03066 -0.03093 3.11066 D5 1.04242 0.00024 0.00000 0.00916 0.00916 1.05157 D6 -2.09918 0.00864 0.00000 0.02894 0.02895 -2.07023 D7 1.64275 -0.00880 0.00000 -0.00741 -0.00753 1.63522 D8 -1.49885 -0.00040 0.00000 0.01237 0.01227 -1.48658 D9 -2.91306 -0.00064 0.00000 -0.00450 -0.00463 -2.91769 D10 1.06146 0.00352 0.00000 0.00874 0.00881 1.07026 D11 -0.65248 -0.00227 0.00000 -0.01248 -0.01291 -0.66540 D12 -2.96115 0.00189 0.00000 0.00077 0.00052 -2.96063 D13 -3.14159 0.00361 0.00000 0.01128 0.01125 -3.13034 D14 0.00000 0.01186 0.00000 0.02611 0.02601 0.02601 D15 -1.72827 0.01638 0.00000 0.02849 0.02832 -1.69994 D16 0.00000 -0.00479 0.00000 -0.00851 -0.00859 -0.00859 D17 3.14159 0.00347 0.00000 0.00632 0.00617 -3.13542 D18 1.41333 0.00798 0.00000 0.00871 0.00848 1.42181 D19 -1.54894 -0.00338 0.00000 -0.00652 -0.00651 -1.55546 D20 1.59265 0.00456 0.00000 0.00775 0.00766 1.60030 D21 0.00253 0.00231 0.00000 0.00382 0.00369 0.00622 D22 2.09813 0.00035 0.00000 -0.00308 -0.00345 2.09468 D23 -2.05053 -0.00339 0.00000 -0.00533 -0.00537 -2.05590 D24 -0.00440 -0.00410 0.00000 -0.00681 -0.00682 -0.01122 D25 -2.06365 -0.00149 0.00000 -0.00277 -0.00286 -2.06651 D26 -0.00419 -0.00392 0.00000 -0.00651 -0.00655 -0.01075 D27 2.10117 0.00199 0.00000 -0.00142 -0.00169 2.09949 D28 0.00247 0.00225 0.00000 0.00373 0.00361 0.00608 D29 1.67763 -0.00020 0.00000 -0.00049 -0.00061 1.67702 D30 -1.46396 -0.00519 0.00000 -0.01314 -0.01324 -1.47720 D31 -1.60826 0.00997 0.00000 0.01528 0.01511 -1.59314 D32 1.53334 0.00253 0.00000 -0.00122 -0.00141 1.53193 D33 3.14159 0.00337 0.00000 0.00886 0.00881 -3.13278 D34 0.00000 -0.00406 0.00000 -0.00763 -0.00771 -0.00771 D35 0.00000 0.00856 0.00000 0.02200 0.02194 0.02194 D36 3.14159 0.00112 0.00000 0.00550 0.00542 -3.13617 D37 0.98960 0.00115 0.00000 0.01351 0.01332 1.00292 D38 1.61029 -0.01091 0.00000 -0.00906 -0.00895 1.60134 D39 3.14159 -0.00220 0.00000 -0.00400 -0.00407 3.13752 D40 0.00000 -0.01424 0.00000 -0.04809 -0.04826 -0.04826 D41 -2.15199 0.00858 0.00000 0.03000 0.02981 -2.12218 D42 -1.53130 -0.00348 0.00000 0.00744 0.00754 -1.52376 D43 0.00000 0.00524 0.00000 0.01250 0.01242 0.01242 D44 3.14159 -0.00680 0.00000 -0.03159 -0.03177 3.10983 Item Value Threshold Converged? Maximum Force 0.072940 0.000450 NO RMS Force 0.014332 0.000300 NO Maximum Displacement 0.097547 0.001800 NO RMS Displacement 0.026537 0.001200 NO Predicted change in Energy=-3.998655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521745 1.104280 0.902669 2 1 0 1.033786 1.778857 1.559916 3 1 0 -0.406302 0.704553 1.240581 4 6 0 1.025062 0.812104 -0.358465 5 6 0 0.419270 -0.047283 -1.250716 6 1 0 1.953436 1.271916 -0.648002 7 1 0 0.849617 -0.251486 -2.211425 8 1 0 -0.505878 -0.525877 -1.015775 9 6 0 0.751814 -1.827494 -0.298413 10 1 0 0.408138 -2.592734 -0.966643 11 1 0 1.634523 -1.294301 -0.576156 12 6 0 0.088595 -1.553139 0.880738 13 6 0 0.473847 -0.570740 1.784193 14 1 0 -0.792307 -2.126707 1.109176 15 1 0 -0.080416 -0.396646 2.685038 16 1 0 1.351455 0.013032 1.632659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072014 0.000000 3 H 1.065475 1.824817 0.000000 4 C 1.388940 2.148226 2.148795 0.000000 5 C 2.444108 3.407649 2.730089 1.379000 0.000000 6 H 2.117173 2.444922 3.075225 1.075703 2.111212 7 H 3.412211 4.287100 3.795746 2.143704 1.072316 8 H 2.719163 3.783722 2.571967 2.136826 1.067777 9 C 3.176606 4.066775 3.181351 2.654382 2.046122 10 H 4.144290 5.087804 4.050586 3.513317 2.561277 11 H 3.029585 3.790513 3.385397 2.203582 1.867331 12 C 2.692578 3.529429 2.339142 2.829659 2.630597 13 C 1.893428 2.425787 1.642117 2.609038 3.080204 14 H 3.494088 4.334884 2.860472 3.754119 3.370610 15 H 2.406702 2.690755 1.845345 3.456309 3.982700 16 H 1.553102 1.795646 1.929154 2.170167 3.030917 6 7 8 9 10 6 H 0.000000 7 H 2.446112 0.000000 8 H 3.068475 1.828178 0.000000 9 C 3.342521 2.480521 1.946947 0.000000 10 H 4.174326 2.688090 2.260473 1.072491 0.000000 11 H 2.586955 2.092282 2.316259 1.067994 1.828231 12 C 3.714245 3.440193 2.237281 1.380408 2.143754 13 C 3.391185 4.025927 2.966765 2.448253 3.414655 14 H 4.709290 4.151958 2.675839 2.110721 2.442800 15 H 4.246152 4.986120 3.727431 3.411878 4.289087 16 H 2.673684 3.885717 3.279377 2.734254 3.799504 11 12 13 14 15 11 H 0.000000 12 C 2.139960 0.000000 13 C 2.727994 1.389157 0.000000 14 H 3.069649 1.075710 2.116560 0.000000 15 H 3.792385 2.149777 1.071932 2.446067 0.000000 16 H 2.582268 2.147811 1.064870 3.073798 1.823621 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 1.507768 -0.432740 0.183884 2 1 0 2.343415 -0.905015 -0.293468 3 1 0 1.028782 -0.968472 0.970522 4 6 0 1.107030 0.847760 -0.175121 5 6 0 0.041126 1.510918 0.395591 6 1 0 1.652093 1.343807 -0.958690 7 1 0 -0.239139 2.496529 0.079547 8 1 0 -0.530071 1.066433 1.180648 9 6 0 -1.503710 0.411042 -0.372765 10 1 0 -2.404253 0.910754 -0.073522 11 1 0 -0.892045 0.897171 -1.100882 12 6 0 -1.156866 -0.818231 0.150795 13 6 0 -0.002282 -1.513681 -0.185420 14 1 0 -1.815173 -1.260927 0.877297 15 1 0 0.220851 -2.465233 0.254805 16 1 0 0.677148 -1.145453 -0.918040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7239039 4.2699209 2.4891782 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 236.4722635166 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) = -231.460630736 A.U. after 15 cycles Convg = 0.5094D-08 -V/T = 1.9988 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 -0.022254021 0.031354863 -0.037906976 2 1 -0.000910996 0.002146670 -0.001025422 3 1 -0.028806169 0.054176372 -0.023152941 4 6 -0.022447280 0.041897302 -0.027968489 5 6 -0.015751862 0.011677548 0.003496047 6 1 0.001235844 -0.001618806 0.001237262 7 1 -0.002119273 0.004259636 -0.001570475 8 1 -0.015551158 0.033976170 -0.025094148 9 6 0.013916050 -0.001816954 0.011788634 10 1 -0.000400710 -0.000432550 0.000696154 11 1 0.019521240 -0.043555279 0.018922031 12 6 0.021549577 -0.028516540 0.018825786 13 6 0.017971166 -0.049128601 0.018271757 14 1 -0.001464165 0.001993427 -0.000712010 15 1 0.001103618 -0.003301769 0.001467659 16 1 0.034408138 -0.053111490 0.042725132 ------------------------------------------------------------------- Cartesian Forces: Max 0.054176372 RMS 0.023382737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061256531 RMS 0.011758006 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06775 0.00899 0.01119 0.01185 0.01557 Eigenvalues --- 0.01620 0.01943 0.01995 0.02627 0.02960 Eigenvalues --- 0.03199 0.03388 0.03824 0.04771 0.04986 Eigenvalues --- 0.06434 0.06640 0.08114 0.08842 0.09038 Eigenvalues --- 0.09819 0.11237 0.11637 0.12523 0.15062 Eigenvalues --- 0.15317 0.17156 0.17570 0.30868 0.31264 Eigenvalues --- 0.32521 0.35195 0.38069 0.38459 0.39098 Eigenvalues --- 0.39980 0.40127 0.40199 0.40401 0.42546 Eigenvalues --- 0.49919 0.53688 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.30581 -0.27543 0.27228 0.26602 -0.26221 A6 D30 R7 R15 D35 1 -0.18684 -0.16941 0.16676 0.16355 0.16158 RFO step: Lambda0=1.331735321D-05 Lambda=-8.59346710D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.02498083 RMS(Int)= 0.00037416 Iteration 2 RMS(Cart)= 0.00028515 RMS(Int)= 0.00014253 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02581 0.00029 0.00000 -0.00025 -0.00025 2.02557 R2 2.01346 -0.00416 0.00000 -0.01297 -0.01298 2.00048 R3 2.62472 0.00100 0.00000 -0.00211 -0.00205 2.62266 R4 3.57806 0.03817 0.00000 0.06161 0.06184 3.63990 R5 2.93494 0.06126 0.00000 0.17526 0.17505 3.10998 R6 3.10315 0.05220 0.00000 0.15609 0.15593 3.25908 R7 2.60593 -0.00717 0.00000 -0.00960 -0.00974 2.59619 R8 2.03278 0.00004 0.00000 0.00034 0.00034 2.03313 R9 2.02638 -0.00025 0.00000 0.00016 0.00016 2.02654 R10 2.01781 -0.00936 0.00000 -0.00872 -0.00885 2.00896 R11 3.52874 0.04545 0.00000 0.11914 0.11915 3.64790 R12 3.67920 0.03969 0.00000 0.10618 0.10630 3.78549 R13 2.02671 0.00000 0.00000 0.00033 0.00033 2.02704 R14 2.01822 -0.00742 0.00000 -0.00916 -0.00925 2.00896 R15 2.60859 -0.00298 0.00000 -0.00866 -0.00875 2.59984 R16 2.62513 -0.00249 0.00000 -0.00132 -0.00121 2.62391 R17 2.03280 -0.00002 0.00000 0.00027 0.00027 2.03307 R18 2.02566 0.00013 0.00000 -0.00024 -0.00024 2.02542 R19 2.01231 -0.00372 0.00000 -0.01456 -0.01432 1.99799 A1 2.04617 -0.00296 0.00000 -0.00488 -0.00520 2.04097 A2 2.11293 -0.00302 0.00000 -0.00456 -0.00482 2.10811 A3 1.85805 -0.00252 0.00000 -0.01205 -0.01216 1.84589 A4 1.46942 -0.00025 0.00000 -0.00535 -0.00511 1.46431 A5 2.12314 0.00541 0.00000 0.00749 0.00707 2.13021 A6 1.62348 0.00076 0.00000 0.03532 0.03508 1.65855 A7 1.81914 0.00552 0.00000 0.00465 0.00474 1.82388 A8 1.65628 0.01077 0.00000 0.01045 0.01035 1.66663 A9 2.16445 -0.00408 0.00000 -0.00353 -0.00369 2.16076 A10 2.05694 0.00153 0.00000 0.00028 0.00028 2.05722 A11 2.06163 0.00243 0.00000 0.00291 0.00290 2.06453 A12 2.12006 -0.00062 0.00000 0.00061 0.00065 2.12071 A13 2.11482 0.00170 0.00000 0.00099 0.00069 2.11551 A14 1.46716 0.00624 0.00000 0.00778 0.00773 1.47489 A15 2.04822 -0.00116 0.00000 -0.00193 -0.00198 2.04623 A16 1.50604 0.00444 0.00000 0.00569 0.00566 1.51170 A17 1.75693 -0.00528 0.00000 0.00972 0.00975 1.76668 A18 1.39085 0.00533 0.00000 -0.01003 -0.01009 1.38076 A19 1.61125 0.00000 0.00000 -0.00589 -0.00592 1.60533 A20 1.67531 -0.00287 0.00000 0.01606 0.01609 1.69140 A21 1.44194 0.00679 0.00000 0.01169 0.01164 1.45358 A22 2.04771 -0.00146 0.00000 -0.00309 -0.00307 2.04464 A23 2.11774 -0.00190 0.00000 -0.00110 -0.00104 2.11669 A24 2.11767 0.00331 0.00000 0.00391 0.00356 2.12123 A25 1.46003 0.00279 0.00000 -0.01578 -0.01580 1.44423 A26 2.16863 0.00058 0.00000 -0.00183 -0.00189 2.16674 A27 2.05881 0.00027 0.00000 0.00136 0.00132 2.06013 A28 2.05564 -0.00094 0.00000 0.00023 0.00020 2.05583 A29 1.90693 -0.00478 0.00000 -0.01002 -0.01014 1.89679 A30 1.83451 0.00150 0.00000 -0.00558 -0.00549 1.82901 A31 1.75715 -0.00092 0.00000 -0.00755 -0.00750 1.74964 A32 1.44540 0.00526 0.00000 0.00434 0.00429 1.44970 A33 1.53966 0.00483 0.00000 0.04271 0.04272 1.58238 A34 2.11533 -0.00132 0.00000 -0.00313 -0.00348 2.11185 A35 2.12198 0.00456 0.00000 0.00620 0.00600 2.12799 A36 2.04507 -0.00367 0.00000 -0.00480 -0.00519 2.03988 D1 3.13900 0.00008 0.00000 -0.00538 -0.00543 3.13358 D2 0.01720 0.00712 0.00000 0.01518 0.01513 0.03233 D3 -0.05072 -0.01446 0.00000 -0.05481 -0.05504 -0.10577 D4 3.11066 -0.00742 0.00000 -0.03425 -0.03448 3.07617 D5 1.05157 0.00072 0.00000 0.00962 0.00977 1.06135 D6 -2.07023 0.00776 0.00000 0.03018 0.03033 -2.03989 D7 1.63522 -0.00592 0.00000 -0.00518 -0.00537 1.62985 D8 -1.48658 0.00112 0.00000 0.01538 0.01519 -1.47139 D9 -2.91769 -0.00088 0.00000 -0.00460 -0.00464 -2.92233 D10 1.07026 0.00290 0.00000 0.00997 0.01011 1.08037 D11 -0.66540 -0.00265 0.00000 -0.01411 -0.01443 -0.67983 D12 -2.96063 0.00113 0.00000 0.00047 0.00032 -2.96031 D13 -3.13034 0.00309 0.00000 0.00719 0.00716 -3.12318 D14 0.02601 0.00997 0.00000 0.03475 0.03466 0.06067 D15 -1.69994 0.01244 0.00000 0.01876 0.01864 -1.68130 D16 -0.00859 -0.00397 0.00000 -0.01345 -0.01351 -0.02209 D17 -3.13542 0.00290 0.00000 0.01411 0.01399 -3.12144 D18 1.42181 0.00537 0.00000 -0.00188 -0.00203 1.41978 D19 -1.55546 -0.00288 0.00000 -0.01352 -0.01350 -1.56895 D20 1.60030 0.00372 0.00000 0.01292 0.01285 1.61315 D21 0.00622 0.00163 0.00000 0.00173 0.00170 0.00792 D22 2.09468 -0.00036 0.00000 -0.00136 -0.00158 2.09310 D23 -2.05590 -0.00260 0.00000 -0.00278 -0.00286 -2.05876 D24 -0.01122 -0.00311 0.00000 -0.00350 -0.00355 -0.01477 D25 -2.06651 -0.00124 0.00000 -0.00108 -0.00112 -2.06763 D26 -0.01075 -0.00300 0.00000 -0.00340 -0.00346 -0.01421 D27 2.09949 0.00090 0.00000 -0.00034 -0.00042 2.09906 D28 0.00608 0.00160 0.00000 0.00169 0.00166 0.00775 D29 1.67702 -0.00015 0.00000 0.00302 0.00293 1.67995 D30 -1.47720 -0.00480 0.00000 -0.02187 -0.02197 -1.49916 D31 -1.59314 0.00718 0.00000 0.00624 0.00611 -1.58704 D32 1.53193 0.00102 0.00000 -0.01168 -0.01182 1.52011 D33 -3.13278 0.00274 0.00000 0.00586 0.00581 -3.12697 D34 -0.00771 -0.00342 0.00000 -0.01206 -0.01211 -0.01982 D35 0.02194 0.00757 0.00000 0.03177 0.03175 0.05369 D36 -3.13617 0.00141 0.00000 0.01384 0.01383 -3.12235 D37 1.00292 0.00157 0.00000 0.01406 0.01402 1.01694 D38 1.60134 -0.00726 0.00000 -0.00580 -0.00576 1.59558 D39 3.13752 -0.00183 0.00000 -0.00572 -0.00575 3.13177 D40 -0.04826 -0.01355 0.00000 -0.05365 -0.05381 -0.10206 D41 -2.12218 0.00771 0.00000 0.03194 0.03189 -2.09028 D42 -1.52376 -0.00112 0.00000 0.01208 0.01211 -1.51165 D43 0.01242 0.00432 0.00000 0.01216 0.01212 0.02454 D44 3.10983 -0.00740 0.00000 -0.03577 -0.03593 3.07389 Item Value Threshold Converged? Maximum Force 0.061257 0.000450 NO RMS Force 0.011758 0.000300 NO Maximum Displacement 0.099970 0.001800 NO RMS Displacement 0.025029 0.001200 NO Predicted change in Energy=-3.297863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508601 1.112566 0.888865 2 1 0 1.021041 1.786263 1.546491 3 1 0 -0.432111 0.749937 1.211681 4 6 0 1.014064 0.828834 -0.372142 5 6 0 0.414201 -0.030570 -1.260419 6 1 0 1.948449 1.282153 -0.653128 7 1 0 0.846221 -0.236022 -2.220204 8 1 0 -0.518351 -0.490033 -1.038125 9 6 0 0.757052 -1.839271 -0.285992 10 1 0 0.407335 -2.599155 -0.957473 11 1 0 1.652232 -1.331323 -0.552108 12 6 0 0.098006 -1.567443 0.890670 13 6 0 0.487881 -0.587586 1.793914 14 1 0 -0.793305 -2.127774 1.112156 15 1 0 -0.068975 -0.412372 2.692789 16 1 0 1.384044 -0.039870 1.672399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071884 0.000000 3 H 1.058607 1.815962 0.000000 4 C 1.387853 2.144265 2.146192 0.000000 5 C 2.436204 3.398218 2.727033 1.373844 0.000000 6 H 2.116522 2.439782 3.070477 1.075884 2.108546 7 H 3.405728 4.278807 3.792635 2.139491 1.072399 8 H 2.708549 3.772464 2.570328 2.128670 1.063096 9 C 3.186747 4.070895 3.218871 2.681840 2.082896 10 H 4.146816 5.087078 4.077537 3.530133 2.586397 11 H 3.058902 3.810756 3.433231 2.259629 1.930384 12 C 2.711280 3.539695 2.398817 2.859372 2.662545 13 C 1.926152 2.445534 1.724630 2.641007 3.105583 14 H 3.499231 4.335917 2.901996 3.769782 3.389018 15 H 2.431701 2.708529 1.917423 3.479564 4.000885 16 H 1.645732 1.866115 2.033341 2.252039 3.089029 6 7 8 9 10 6 H 0.000000 7 H 2.444482 0.000000 8 H 3.061694 1.823153 0.000000 9 C 3.361176 2.513869 2.003198 0.000000 10 H 4.187148 2.715052 2.304733 1.072666 0.000000 11 H 2.632148 2.152181 2.378111 1.063097 1.822494 12 C 3.731977 3.465552 2.293678 1.375779 2.139099 13 C 3.408401 4.045386 3.007069 2.442372 3.409256 14 H 4.718161 4.167900 2.716892 2.107524 2.438668 15 H 4.258706 5.000618 3.758681 3.404629 4.281740 16 H 2.733929 3.934474 3.341959 2.732445 3.797384 11 12 13 14 15 11 H 0.000000 12 C 2.133771 0.000000 13 C 2.722623 1.388514 0.000000 14 H 3.063455 1.075854 2.116225 0.000000 15 H 3.786341 2.147022 1.071804 2.442469 0.000000 16 H 2.586156 2.144406 1.057293 3.068235 1.814172 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 1.360270 -0.786421 0.185895 2 1 0 2.042301 -1.457570 -0.297144 3 1 0 0.809197 -1.169641 1.004497 4 6 0 1.297953 0.550103 -0.182828 5 6 0 0.442260 1.461188 0.387401 6 1 0 1.932523 0.880227 -0.986486 7 1 0 0.413317 2.482670 0.062170 8 1 0 -0.192053 1.189876 1.196233 9 6 0 -1.369062 0.762755 -0.367422 10 1 0 -2.105910 1.477091 -0.055348 11 1 0 -0.689281 1.066952 -1.126064 12 6 0 -1.336466 -0.507068 0.161023 13 6 0 -0.400695 -1.472148 -0.186720 14 1 0 -2.062360 -0.760398 0.913594 15 1 0 -0.416829 -2.444427 0.264032 16 1 0 0.303535 -1.315233 -0.959576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7156122 4.1670876 2.4596301 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 235.2711470794 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) = -231.493783750 A.U. after 15 cycles Convg = 0.3757D-08 -V/T = 1.9992 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 -0.019603532 0.021050641 -0.027443795 2 1 -0.000664638 0.001549291 -0.000502457 3 1 -0.028881097 0.046793117 -0.020215393 4 6 -0.018456773 0.034906717 -0.023055588 5 6 -0.011097202 0.007909530 0.002436310 6 1 0.001281524 -0.001866409 0.001223208 7 1 -0.001746455 0.003451564 -0.001380857 8 1 -0.016475058 0.028139526 -0.020881320 9 6 0.009326340 -0.000544452 0.008733780 10 1 -0.000225850 -0.000387875 0.000503132 11 1 0.019694634 -0.035913531 0.016099444 12 6 0.017733808 -0.025327916 0.015782893 13 6 0.016286259 -0.034053218 0.012133877 14 1 -0.001563165 0.002138250 -0.000966116 15 1 0.000735167 -0.002423751 0.001213704 16 1 0.033656039 -0.045421484 0.036319178 ------------------------------------------------------------------- Cartesian Forces: Max 0.046793117 RMS 0.019488237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051310537 RMS 0.009688999 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06831 0.00845 0.01116 0.01187 0.01552 Eigenvalues --- 0.01617 0.01942 0.01994 0.02642 0.03000 Eigenvalues --- 0.03199 0.03388 0.03841 0.04777 0.04960 Eigenvalues --- 0.06431 0.06625 0.08110 0.08836 0.09034 Eigenvalues --- 0.09489 0.11219 0.11589 0.12388 0.15054 Eigenvalues --- 0.15306 0.17119 0.17561 0.30717 0.31207 Eigenvalues --- 0.32479 0.35158 0.38056 0.38457 0.39098 Eigenvalues --- 0.39980 0.40126 0.40199 0.40401 0.42537 Eigenvalues --- 0.49915 0.53646 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.30543 -0.26784 0.26574 0.25957 -0.25665 A6 R7 A33 D30 R15 1 -0.19324 0.16854 -0.16802 -0.16616 0.16592 RFO step: Lambda0=6.128111302D-04 Lambda=-7.18069408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.02421086 RMS(Int)= 0.00040619 Iteration 2 RMS(Cart)= 0.00031541 RMS(Int)= 0.00014624 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02557 0.00035 0.00000 0.00033 0.00033 2.02590 R2 2.00048 -0.00173 0.00000 -0.00614 -0.00613 1.99435 R3 2.62266 0.00202 0.00000 -0.00558 -0.00559 2.61707 R4 3.63990 0.02815 0.00000 0.05721 0.05718 3.69708 R5 3.10998 0.05131 0.00000 0.17394 0.17384 3.28383 R6 3.25908 0.04412 0.00000 0.15375 0.15371 3.41279 R7 2.59619 -0.00498 0.00000 0.00095 0.00089 2.59708 R8 2.03313 0.00001 0.00000 0.00018 0.00018 2.03331 R9 2.02654 -0.00013 0.00000 0.00012 0.00012 2.02666 R10 2.00896 -0.00563 0.00000 -0.00653 -0.00661 2.00235 R11 3.64790 0.03761 0.00000 0.11336 0.11333 3.76123 R12 3.78549 0.03308 0.00000 0.10020 0.10028 3.88578 R13 2.02704 0.00003 0.00000 0.00015 0.00015 2.02719 R14 2.00896 -0.00431 0.00000 -0.00712 -0.00710 2.00186 R15 2.59984 -0.00235 0.00000 0.00079 0.00079 2.60063 R16 2.62391 -0.00051 0.00000 -0.00545 -0.00540 2.61851 R17 2.03307 -0.00002 0.00000 0.00011 0.00011 2.03318 R18 2.02542 0.00024 0.00000 0.00042 0.00042 2.02584 R19 1.99799 -0.00120 0.00000 -0.00715 -0.00690 1.99110 A1 2.04097 -0.00219 0.00000 -0.00538 -0.00574 2.03523 A2 2.10811 -0.00229 0.00000 -0.00272 -0.00288 2.10523 A3 1.84589 -0.00234 0.00000 -0.01049 -0.01066 1.83523 A4 1.46431 -0.00058 0.00000 -0.00503 -0.00478 1.45952 A5 2.13021 0.00340 0.00000 0.00425 0.00382 2.13402 A6 1.65855 0.00401 0.00000 0.03848 0.03823 1.69678 A7 1.82388 0.00408 0.00000 0.00051 0.00052 1.82440 A8 1.66663 0.00712 0.00000 0.00603 0.00596 1.67259 A9 2.16076 -0.00290 0.00000 -0.00330 -0.00354 2.15722 A10 2.05722 0.00098 0.00000 0.00153 0.00156 2.05877 A11 2.06453 0.00171 0.00000 0.00105 0.00108 2.06561 A12 2.12071 -0.00026 0.00000 -0.00136 -0.00150 2.11920 A13 2.11551 0.00090 0.00000 0.00146 0.00105 2.11657 A14 1.47489 0.00446 0.00000 0.00258 0.00259 1.47749 A15 2.04623 -0.00085 0.00000 -0.00170 -0.00202 2.04421 A16 1.51170 0.00330 0.00000 0.00411 0.00407 1.51577 A17 1.76668 -0.00287 0.00000 0.03242 0.03237 1.79905 A18 1.38076 0.00290 0.00000 -0.03197 -0.03202 1.34874 A19 1.60533 -0.00038 0.00000 -0.00942 -0.00945 1.59588 A20 1.69140 -0.00089 0.00000 0.03803 0.03805 1.72945 A21 1.45358 0.00510 0.00000 0.00802 0.00797 1.46155 A22 2.04464 -0.00108 0.00000 -0.00333 -0.00342 2.04122 A23 2.11669 -0.00116 0.00000 -0.00252 -0.00263 2.11406 A24 2.12123 0.00209 0.00000 0.00446 0.00389 2.12513 A25 1.44423 0.00083 0.00000 -0.03847 -0.03838 1.40584 A26 2.16674 0.00045 0.00000 -0.00283 -0.00296 2.16377 A27 2.06013 0.00017 0.00000 0.00036 0.00034 2.06047 A28 2.05583 -0.00077 0.00000 0.00190 0.00189 2.05772 A29 1.89679 -0.00361 0.00000 -0.01286 -0.01301 1.88378 A30 1.82901 0.00072 0.00000 -0.00461 -0.00460 1.82442 A31 1.74964 -0.00141 0.00000 -0.00965 -0.00961 1.74003 A32 1.44970 0.00339 0.00000 0.00279 0.00279 1.45249 A33 1.58238 0.00724 0.00000 0.04698 0.04696 1.62934 A34 2.11185 -0.00120 0.00000 -0.00214 -0.00240 2.10944 A35 2.12799 0.00297 0.00000 0.00307 0.00282 2.13080 A36 2.03988 -0.00263 0.00000 -0.00456 -0.00500 2.03488 D1 3.13358 -0.00013 0.00000 -0.00755 -0.00756 3.12602 D2 0.03233 0.00577 0.00000 0.01377 0.01376 0.04610 D3 -0.10577 -0.01365 0.00000 -0.05594 -0.05605 -0.16182 D4 3.07617 -0.00774 0.00000 -0.03461 -0.03473 3.04145 D5 1.06135 0.00103 0.00000 0.00757 0.00780 1.06914 D6 -2.03989 0.00693 0.00000 0.02889 0.02912 -2.01078 D7 1.62985 -0.00352 0.00000 -0.00509 -0.00532 1.62452 D8 -1.47139 0.00238 0.00000 0.01623 0.01600 -1.45540 D9 -2.92233 -0.00100 0.00000 -0.00355 -0.00345 -2.92579 D10 1.08037 0.00231 0.00000 0.01041 0.01060 1.09097 D11 -0.67983 -0.00268 0.00000 -0.01228 -0.01238 -0.69221 D12 -2.96031 0.00063 0.00000 0.00167 0.00168 -2.95863 D13 -3.12318 0.00255 0.00000 0.00081 0.00078 -3.12239 D14 0.06067 0.00864 0.00000 0.04700 0.04694 0.10761 D15 -1.68130 0.00932 0.00000 0.00755 0.00750 -1.67380 D16 -0.02209 -0.00339 0.00000 -0.02059 -0.02061 -0.04270 D17 -3.12144 0.00269 0.00000 0.02561 0.02555 -3.09589 D18 1.41978 0.00338 0.00000 -0.01385 -0.01389 1.40589 D19 -1.56895 -0.00257 0.00000 -0.02349 -0.02349 -1.59244 D20 1.61315 0.00326 0.00000 0.02080 0.02075 1.63390 D21 0.00792 0.00116 0.00000 -0.00046 -0.00040 0.00752 D22 2.09310 -0.00066 0.00000 0.00257 0.00250 2.09560 D23 -2.05876 -0.00200 0.00000 0.00023 0.00005 -2.05871 D24 -0.01477 -0.00233 0.00000 0.00043 0.00034 -0.01444 D25 -2.06763 -0.00102 0.00000 0.00129 0.00131 -2.06632 D26 -0.01421 -0.00227 0.00000 0.00036 0.00027 -0.01394 D27 2.09906 0.00026 0.00000 0.00297 0.00314 2.10221 D28 0.00775 0.00114 0.00000 -0.00047 -0.00041 0.00734 D29 1.67995 0.00005 0.00000 0.00831 0.00826 1.68821 D30 -1.49916 -0.00449 0.00000 -0.03336 -0.03347 -1.53264 D31 -1.58704 0.00502 0.00000 -0.00421 -0.00431 -1.59135 D32 1.52011 -0.00014 0.00000 -0.02406 -0.02413 1.49598 D33 -3.12697 0.00219 0.00000 0.00164 0.00159 -3.12538 D34 -0.01982 -0.00297 0.00000 -0.01821 -0.01823 -0.03805 D35 0.05369 0.00691 0.00000 0.04504 0.04506 0.09875 D36 -3.12235 0.00176 0.00000 0.02519 0.02524 -3.09710 D37 1.01694 0.00181 0.00000 0.01179 0.01183 1.02878 D38 1.59558 -0.00434 0.00000 -0.00510 -0.00509 1.59049 D39 3.13177 -0.00137 0.00000 -0.00791 -0.00789 3.12389 D40 -0.10206 -0.01294 0.00000 -0.05632 -0.05637 -0.15844 D41 -2.09028 0.00694 0.00000 0.03163 0.03165 -2.05863 D42 -1.51165 0.00078 0.00000 0.01473 0.01473 -1.49692 D43 0.02454 0.00375 0.00000 0.01192 0.01193 0.03648 D44 3.07389 -0.00782 0.00000 -0.03649 -0.03655 3.03734 Item Value Threshold Converged? Maximum Force 0.051311 0.000450 NO RMS Force 0.009689 0.000300 NO Maximum Displacement 0.098697 0.001800 NO RMS Displacement 0.024241 0.001200 NO Predicted change in Energy=-2.734111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496342 1.120385 0.876892 2 1 0 1.009796 1.793720 1.534384 3 1 0 -0.459505 0.795891 1.184878 4 6 0 1.002719 0.839572 -0.381146 5 6 0 0.405334 -0.026291 -1.265540 6 1 0 1.943724 1.282696 -0.656621 7 1 0 0.837559 -0.231580 -2.225340 8 1 0 -0.540657 -0.456931 -1.059627 9 6 0 0.765957 -1.840248 -0.280258 10 1 0 0.412045 -2.594962 -0.955486 11 1 0 1.679890 -1.365090 -0.527540 12 6 0 0.107405 -1.575022 0.898672 13 6 0 0.501193 -0.602520 1.803774 14 1 0 -0.794898 -2.122217 1.108462 15 1 0 -0.058999 -0.426969 2.700773 16 1 0 1.418479 -0.092098 1.713097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072060 0.000000 3 H 1.055365 1.810156 0.000000 4 C 1.384895 2.140025 2.142998 0.000000 5 C 2.431699 3.393728 2.725523 1.374314 0.000000 6 H 2.114928 2.435954 3.066530 1.075981 2.109709 7 H 3.401188 4.273995 3.790470 2.139088 1.072464 8 H 2.704329 3.768054 2.571761 2.126797 1.059599 9 C 3.190147 4.069166 3.255397 2.692150 2.095536 10 H 4.143491 5.081072 4.103492 3.531966 2.587325 11 H 3.090437 3.831271 3.489875 2.310957 1.990356 12 C 2.723411 3.544978 2.454492 2.875724 2.677899 13 C 1.956409 2.464389 1.805970 2.665527 3.124407 14 H 3.497912 4.332770 2.938313 3.771280 3.386642 15 H 2.455453 2.726581 1.988399 3.497084 4.013451 16 H 1.737725 1.937852 2.143447 2.329532 3.146914 6 7 8 9 10 6 H 0.000000 7 H 2.444895 0.000000 8 H 3.059553 1.819107 0.000000 9 C 3.358804 2.525131 2.056264 0.000000 10 H 4.179903 2.716462 2.343003 1.072744 0.000000 11 H 2.664027 2.208368 2.457376 1.059339 1.817458 12 C 3.735981 3.478134 2.346284 1.376195 2.137986 13 C 3.418842 4.060111 3.050527 2.438291 3.404598 14 H 4.712642 4.165772 2.745619 2.108155 2.437228 15 H 4.266843 5.010847 3.791240 3.400655 4.276717 16 H 2.789535 3.983492 3.414574 2.730436 3.794545 11 12 13 14 15 11 H 0.000000 12 C 2.133275 0.000000 13 C 2.721372 1.385655 0.000000 14 H 3.061751 1.075911 2.114898 0.000000 15 H 3.784945 2.143195 1.072026 2.439440 0.000000 16 H 2.590232 2.140390 1.053644 3.063659 1.808475 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 1.265326 -0.936515 0.187615 2 1 0 1.853761 -1.687784 -0.300904 3 1 0 0.720791 -1.241788 1.038547 4 6 0 1.362775 0.392222 -0.190398 5 6 0 0.625571 1.401529 0.381064 6 1 0 2.011368 0.636271 -1.013504 7 1 0 0.716416 2.417222 0.048958 8 1 0 0.003565 1.221282 1.219735 9 6 0 -1.272084 0.916678 -0.363981 10 1 0 -1.907184 1.718882 -0.041651 11 1 0 -0.603682 1.123366 -1.159417 12 6 0 -1.393120 -0.345450 0.171083 13 6 0 -0.593259 -1.418566 -0.187647 14 1 0 -2.120311 -0.497569 0.949310 15 1 0 -0.720725 -2.377852 0.273615 16 1 0 0.074743 -1.371423 -1.001105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7014109 4.1031419 2.4433083 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 234.3696372063 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) = -231.521195152 A.U. after 14 cycles Convg = 0.8531D-08 -V/T = 1.9996 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 -0.017281151 0.013490839 -0.019541551 2 1 -0.000467635 0.001117691 -0.000232620 3 1 -0.027111072 0.040357684 -0.017747719 4 6 -0.015833965 0.029284198 -0.019873041 5 6 -0.006987891 0.003488422 0.003420591 6 1 0.001347482 -0.002170931 0.001212770 7 1 -0.001566738 0.002993803 -0.001314076 8 1 -0.017346836 0.023895620 -0.017609105 9 6 0.005172597 0.002593387 0.005708815 10 1 0.000014784 -0.000521432 0.000432143 11 1 0.020130130 -0.030117687 0.014186668 12 6 0.015284028 -0.023055876 0.013164681 13 6 0.014766448 -0.022911763 0.007647255 14 1 -0.001675412 0.002329358 -0.001265516 15 1 0.000481089 -0.001797164 0.000938311 16 1 0.031074143 -0.038976150 0.030872394 ------------------------------------------------------------------- Cartesian Forces: Max 0.040357684 RMS 0.016516342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042935371 RMS 0.008052019 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06765 0.00937 0.01126 0.01184 0.01552 Eigenvalues --- 0.01612 0.01939 0.01989 0.02658 0.03002 Eigenvalues --- 0.03197 0.03389 0.03844 0.04776 0.04952 Eigenvalues --- 0.06420 0.06609 0.08104 0.08810 0.09015 Eigenvalues --- 0.09153 0.11177 0.11533 0.12283 0.15039 Eigenvalues --- 0.15287 0.17084 0.17544 0.30581 0.31134 Eigenvalues --- 0.32418 0.35117 0.38040 0.38454 0.39097 Eigenvalues --- 0.39979 0.40125 0.40198 0.40401 0.42528 Eigenvalues --- 0.49910 0.53642 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.30816 -0.25888 0.25771 0.25157 -0.24965 A6 A33 R7 R15 D30 1 -0.19980 -0.17597 0.16960 0.16759 -0.16272 RFO step: Lambda0=1.100561791D-03 Lambda=-6.05134459D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02448916 RMS(Int)= 0.00047725 Iteration 2 RMS(Cart)= 0.00039299 RMS(Int)= 0.00018139 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02590 0.00034 0.00000 0.00059 0.00059 2.02649 R2 1.99435 -0.00030 0.00000 -0.00162 -0.00158 1.99277 R3 2.61707 0.00235 0.00000 -0.00648 -0.00652 2.61055 R4 3.69708 0.02042 0.00000 0.05062 0.05042 3.74750 R5 3.28383 0.04294 0.00000 0.16953 0.16949 3.45332 R6 3.41279 0.03724 0.00000 0.15020 0.15025 3.56303 R7 2.59708 -0.00417 0.00000 0.00460 0.00459 2.60167 R8 2.03331 -0.00003 0.00000 0.00009 0.00009 2.03340 R9 2.02666 -0.00003 0.00000 0.00019 0.00019 2.02685 R10 2.00235 -0.00291 0.00000 -0.00377 -0.00383 1.99853 R11 3.76123 0.03091 0.00000 0.10820 0.10816 3.86939 R12 3.88578 0.02730 0.00000 0.09472 0.09477 3.98055 R13 2.02719 0.00009 0.00000 0.00016 0.00016 2.02735 R14 2.00186 -0.00202 0.00000 -0.00427 -0.00420 1.99766 R15 2.60063 -0.00244 0.00000 0.00421 0.00425 2.60488 R16 2.61851 0.00057 0.00000 -0.00666 -0.00664 2.61187 R17 2.03318 -0.00003 0.00000 0.00004 0.00004 2.03322 R18 2.02584 0.00024 0.00000 0.00065 0.00065 2.02649 R19 1.99110 0.00029 0.00000 -0.00183 -0.00157 1.98953 A1 2.03523 -0.00163 0.00000 -0.00501 -0.00540 2.02983 A2 2.10523 -0.00167 0.00000 -0.00156 -0.00167 2.10356 A3 1.83523 -0.00211 0.00000 -0.00936 -0.00955 1.82569 A4 1.45952 -0.00070 0.00000 -0.00435 -0.00410 1.45543 A5 2.13402 0.00185 0.00000 0.00092 0.00049 2.13452 A6 1.69678 0.00577 0.00000 0.04141 0.04117 1.73796 A7 1.82440 0.00281 0.00000 -0.00272 -0.00278 1.82162 A8 1.67259 0.00455 0.00000 0.00203 0.00198 1.67457 A9 2.15722 -0.00206 0.00000 -0.00334 -0.00365 2.15357 A10 2.05877 0.00067 0.00000 0.00217 0.00222 2.06099 A11 2.06561 0.00113 0.00000 -0.00001 0.00003 2.06564 A12 2.11920 -0.00015 0.00000 -0.00262 -0.00290 2.11630 A13 2.11657 0.00043 0.00000 0.00098 0.00042 2.11698 A14 1.47749 0.00314 0.00000 0.00006 0.00010 1.47759 A15 2.04421 -0.00070 0.00000 -0.00260 -0.00315 2.04106 A16 1.51577 0.00236 0.00000 0.00225 0.00221 1.51797 A17 1.79905 -0.00062 0.00000 0.04720 0.04711 1.84616 A18 1.34874 0.00062 0.00000 -0.04648 -0.04654 1.30220 A19 1.59588 -0.00067 0.00000 -0.01168 -0.01171 1.58417 A20 1.72945 0.00104 0.00000 0.05268 0.05269 1.78214 A21 1.46155 0.00375 0.00000 0.00587 0.00582 1.46736 A22 2.04122 -0.00083 0.00000 -0.00380 -0.00401 2.03721 A23 2.11406 -0.00072 0.00000 -0.00308 -0.00333 2.11073 A24 2.12513 0.00122 0.00000 0.00313 0.00232 2.12744 A25 1.40584 -0.00107 0.00000 -0.05336 -0.05323 1.35262 A26 2.16377 0.00030 0.00000 -0.00345 -0.00366 2.16011 A27 2.06047 0.00007 0.00000 -0.00017 -0.00017 2.06030 A28 2.05772 -0.00057 0.00000 0.00263 0.00264 2.06036 A29 1.88378 -0.00291 0.00000 -0.01481 -0.01497 1.86881 A30 1.82442 0.00019 0.00000 -0.00434 -0.00438 1.82004 A31 1.74003 -0.00168 0.00000 -0.01192 -0.01187 1.72816 A32 1.45249 0.00216 0.00000 0.00189 0.00193 1.45441 A33 1.62934 0.00832 0.00000 0.04987 0.04981 1.67914 A34 2.10944 -0.00101 0.00000 -0.00158 -0.00178 2.10766 A35 2.13080 0.00172 0.00000 0.00047 0.00019 2.13100 A36 2.03488 -0.00194 0.00000 -0.00434 -0.00479 2.03010 D1 3.12602 -0.00027 0.00000 -0.00858 -0.00857 3.11744 D2 0.04610 0.00476 0.00000 0.01424 0.01425 0.06035 D3 -0.16182 -0.01249 0.00000 -0.05619 -0.05621 -0.21803 D4 3.04145 -0.00746 0.00000 -0.03337 -0.03339 3.00806 D5 1.06914 0.00123 0.00000 0.00684 0.00711 1.07625 D6 -2.01078 0.00627 0.00000 0.02966 0.02993 -1.98085 D7 1.62452 -0.00203 0.00000 -0.00460 -0.00486 1.61966 D8 -1.45540 0.00300 0.00000 0.01821 0.01796 -1.43743 D9 -2.92579 -0.00094 0.00000 -0.00309 -0.00293 -2.92872 D10 1.09097 0.00194 0.00000 0.01059 0.01080 1.10177 D11 -0.69221 -0.00250 0.00000 -0.01147 -0.01143 -0.70364 D12 -2.95863 0.00038 0.00000 0.00222 0.00230 -2.95634 D13 -3.12239 0.00196 0.00000 -0.00233 -0.00234 -3.12473 D14 0.10761 0.00793 0.00000 0.05614 0.05609 0.16370 D15 -1.67380 0.00675 0.00000 0.00082 0.00083 -1.67298 D16 -0.04270 -0.00310 0.00000 -0.02516 -0.02515 -0.06785 D17 -3.09589 0.00286 0.00000 0.03331 0.03328 -3.06260 D18 1.40589 0.00168 0.00000 -0.02201 -0.02198 1.38390 D19 -1.59244 -0.00269 0.00000 -0.03110 -0.03111 -1.62355 D20 1.63390 0.00301 0.00000 0.02496 0.02490 1.65881 D21 0.00752 0.00079 0.00000 -0.00179 -0.00168 0.00584 D22 2.09560 -0.00055 0.00000 0.00551 0.00553 2.10113 D23 -2.05871 -0.00143 0.00000 0.00252 0.00226 -2.05645 D24 -0.01444 -0.00164 0.00000 0.00307 0.00294 -0.01150 D25 -2.06632 -0.00074 0.00000 0.00315 0.00320 -2.06313 D26 -0.01394 -0.00160 0.00000 0.00291 0.00280 -0.01114 D27 2.10221 0.00005 0.00000 0.00515 0.00547 2.10768 D28 0.00734 0.00077 0.00000 -0.00177 -0.00166 0.00568 D29 1.68821 0.00038 0.00000 0.01194 0.01192 1.70013 D30 -1.53264 -0.00448 0.00000 -0.04153 -0.04161 -1.57425 D31 -1.59135 0.00327 0.00000 -0.01033 -0.01040 -1.60175 D32 1.49598 -0.00115 0.00000 -0.03216 -0.03219 1.46379 D33 -3.12538 0.00168 0.00000 -0.00057 -0.00061 -3.12599 D34 -0.03805 -0.00274 0.00000 -0.02241 -0.02240 -0.06045 D35 0.09875 0.00674 0.00000 0.05514 0.05516 0.15391 D36 -3.09710 0.00232 0.00000 0.03330 0.03336 -3.06374 D37 1.02878 0.00195 0.00000 0.01100 0.01108 1.03985 D38 1.59049 -0.00247 0.00000 -0.00400 -0.00404 1.58645 D39 3.12389 -0.00107 0.00000 -0.00907 -0.00904 3.11485 D40 -0.15844 -0.01195 0.00000 -0.05674 -0.05673 -0.21517 D41 -2.05863 0.00635 0.00000 0.03288 0.03295 -2.02568 D42 -1.49692 0.00193 0.00000 0.01788 0.01783 -1.47909 D43 0.03648 0.00332 0.00000 0.01281 0.01283 0.04931 D44 3.03734 -0.00756 0.00000 -0.03485 -0.03486 3.00248 Item Value Threshold Converged? Maximum Force 0.042935 0.000450 NO RMS Force 0.008052 0.000300 NO Maximum Displacement 0.096310 0.001800 NO RMS Displacement 0.024536 0.001200 NO Predicted change in Energy=-2.301671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483861 1.127088 0.866702 2 1 0 0.998477 1.800707 1.523502 3 1 0 -0.488148 0.840957 1.158868 4 6 0 0.990720 0.845402 -0.387147 5 6 0 0.394256 -0.030204 -1.266330 6 1 0 1.939086 1.275294 -0.658499 7 1 0 0.826093 -0.235333 -2.226452 8 1 0 -0.569029 -0.424919 -1.079924 9 6 0 0.776847 -1.833425 -0.278853 10 1 0 0.419772 -2.582686 -0.958608 11 1 0 1.713453 -1.396883 -0.501769 12 6 0 0.117332 -1.577868 0.904294 13 6 0 0.514957 -0.615367 1.813027 14 1 0 -0.796541 -2.111136 1.099462 15 1 0 -0.048703 -0.440229 2.708344 16 1 0 1.453951 -0.143063 1.752759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072370 0.000000 3 H 1.054530 1.806691 0.000000 4 C 1.381445 2.136176 2.139447 0.000000 5 C 2.428411 3.391236 2.723811 1.376742 0.000000 6 H 2.113264 2.433502 3.063158 1.076028 2.111938 7 H 3.397193 4.270519 3.787615 2.139658 1.072565 8 H 2.703083 3.766738 2.573165 2.127550 1.057574 9 C 3.187911 4.062576 3.289313 2.689532 2.091194 10 H 4.135008 5.070494 4.126665 3.521979 2.571091 11 H 3.123306 3.851947 3.551435 2.358669 2.047595 12 C 2.729935 3.546069 2.506418 2.881469 2.680216 13 C 1.983090 2.480933 1.885477 2.683460 3.136785 14 H 3.489943 4.324860 2.968752 3.761040 3.368271 15 H 2.476238 2.742669 2.058015 3.509317 4.020245 16 H 1.827418 2.009542 2.256712 2.402257 3.201654 6 7 8 9 10 6 H 0.000000 7 H 2.445245 0.000000 8 H 3.059241 1.815718 0.000000 9 C 3.340518 2.519815 2.106416 0.000000 10 H 4.157209 2.698628 2.376637 1.072829 0.000000 11 H 2.686261 2.260782 2.547292 1.057114 1.813406 12 C 3.728490 3.479413 2.395309 1.378443 2.138114 13 C 3.422160 4.069229 3.095232 2.434792 3.400201 14 H 4.694889 4.148889 2.764926 2.110077 2.436684 15 H 4.269655 5.015921 3.823866 3.397922 4.272719 16 H 2.839235 4.029496 3.492275 2.728230 3.791147 11 12 13 14 15 11 H 0.000000 12 C 2.134800 0.000000 13 C 2.721294 1.382140 0.000000 14 H 3.061726 1.075932 2.113416 0.000000 15 H 3.784865 2.139249 1.072370 2.437148 0.000000 16 H 2.592740 2.136612 1.052812 3.060199 1.805386 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 1.207494 -1.014210 0.189164 2 1 0 1.736343 -1.805729 -0.304592 3 1 0 0.693466 -1.275405 1.072105 4 6 0 1.389031 0.299336 -0.198175 5 6 0 0.720875 1.357647 0.375378 6 1 0 2.028672 0.495183 -1.040992 7 1 0 0.877022 2.363454 0.037196 8 1 0 0.136608 1.230637 1.247711 9 6 0 -1.203030 0.998093 -0.361103 10 1 0 -1.770685 1.846002 -0.029773 11 1 0 -0.573107 1.145060 -1.197218 12 6 0 -1.413723 -0.251510 0.181306 13 6 0 -0.704842 -1.378926 -0.188466 14 1 0 -2.123052 -0.340960 0.985345 15 1 0 -0.892079 -2.323687 0.283070 16 1 0 -0.088024 -1.397132 -1.041471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6851814 4.0694528 2.4380189 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 233.7552635981 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) = -231.544236578 A.U. after 13 cycles Convg = 0.2972D-08 -V/T = 1.9999 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 -0.015364008 0.008277039 -0.013858114 2 1 -0.000320191 0.000803363 -0.000099702 3 1 -0.024213492 0.034496042 -0.015504137 4 6 -0.013555836 0.025403313 -0.016962402 5 6 -0.003888538 -0.001707350 0.004833893 6 1 0.001428616 -0.002478676 0.001258594 7 1 -0.001488728 0.002772010 -0.001348787 8 1 -0.017546956 0.020693985 -0.015013365 9 6 0.002035024 0.006502393 0.002048216 10 1 0.000300612 -0.000801801 0.000476160 11 1 0.020004305 -0.025691594 0.012755209 12 6 0.013142685 -0.021118420 0.011768059 13 6 0.013626142 -0.015066919 0.004475591 14 1 -0.001786803 0.002570626 -0.001533918 15 1 0.000297344 -0.001326534 0.000694532 16 1 0.027329824 -0.033327476 0.026010170 ------------------------------------------------------------------- Cartesian Forces: Max 0.034496042 RMS 0.014192378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035734164 RMS 0.006713066 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06700 0.01041 0.01148 0.01200 0.01546 Eigenvalues --- 0.01606 0.01935 0.01984 0.02664 0.02997 Eigenvalues --- 0.03194 0.03385 0.03826 0.04765 0.04943 Eigenvalues --- 0.06392 0.06594 0.08095 0.08750 0.08906 Eigenvalues --- 0.09014 0.11120 0.11468 0.12202 0.15013 Eigenvalues --- 0.15258 0.17046 0.17504 0.30422 0.30999 Eigenvalues --- 0.32331 0.35061 0.38019 0.38449 0.39096 Eigenvalues --- 0.39978 0.40125 0.40198 0.40399 0.42516 Eigenvalues --- 0.49904 0.53638 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.31244 -0.25323 0.25249 0.24672 -0.24541 A6 A33 R7 R15 D30 1 -0.20118 -0.17816 0.17007 0.16858 -0.16208 RFO step: Lambda0=7.152507950D-04 Lambda=-5.10979863D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.02507899 RMS(Int)= 0.00055336 Iteration 2 RMS(Cart)= 0.00045083 RMS(Int)= 0.00022118 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02649 0.00029 0.00000 0.00056 0.00056 2.02705 R2 1.99277 0.00044 0.00000 0.00088 0.00101 1.99378 R3 2.61055 0.00219 0.00000 -0.00356 -0.00358 2.60697 R4 3.74750 0.01466 0.00000 0.03682 0.03651 3.78400 R5 3.45332 0.03573 0.00000 0.16690 0.16687 3.62019 R6 3.56303 0.03128 0.00000 0.14951 0.14959 3.71263 R7 2.60167 -0.00307 0.00000 0.00388 0.00387 2.60554 R8 2.03340 -0.00005 0.00000 0.00003 0.00003 2.03342 R9 2.02685 0.00008 0.00000 0.00040 0.00040 2.02726 R10 1.99853 -0.00104 0.00000 -0.00038 -0.00044 1.99809 R11 3.86939 0.02507 0.00000 0.10496 0.10494 3.97434 R12 3.98055 0.02215 0.00000 0.09114 0.09117 4.07172 R13 2.02735 0.00016 0.00000 0.00034 0.00034 2.02769 R14 1.99766 -0.00047 0.00000 -0.00071 -0.00064 1.99702 R15 2.60488 -0.00197 0.00000 0.00338 0.00340 2.60828 R16 2.61187 0.00100 0.00000 -0.00385 -0.00383 2.60803 R17 2.03322 -0.00003 0.00000 0.00001 0.00001 2.03323 R18 2.02649 0.00021 0.00000 0.00058 0.00058 2.02707 R19 1.98953 0.00097 0.00000 0.00128 0.00160 1.99112 A1 2.02983 -0.00121 0.00000 -0.00426 -0.00474 2.02510 A2 2.10356 -0.00124 0.00000 -0.00193 -0.00207 2.10150 A3 1.82569 -0.00185 0.00000 -0.00928 -0.00950 1.81619 A4 1.45543 -0.00062 0.00000 -0.00368 -0.00340 1.45203 A5 2.13452 0.00077 0.00000 -0.00206 -0.00257 2.13195 A6 1.73796 0.00642 0.00000 0.04932 0.04902 1.78697 A7 1.82162 0.00176 0.00000 -0.00419 -0.00430 1.81732 A8 1.67457 0.00272 0.00000 -0.00212 -0.00209 1.67247 A9 2.15357 -0.00148 0.00000 -0.00373 -0.00408 2.14949 A10 2.06099 0.00046 0.00000 0.00206 0.00210 2.06309 A11 2.06564 0.00071 0.00000 -0.00011 -0.00007 2.06557 A12 2.11630 -0.00014 0.00000 -0.00276 -0.00308 2.11322 A13 2.11698 0.00003 0.00000 -0.00130 -0.00200 2.11498 A14 1.47759 0.00219 0.00000 0.00029 0.00035 1.47794 A15 2.04106 -0.00062 0.00000 -0.00355 -0.00416 2.03690 A16 1.51797 0.00160 0.00000 0.00103 0.00097 1.51895 A17 1.84616 0.00131 0.00000 0.05218 0.05211 1.89828 A18 1.30220 -0.00133 0.00000 -0.05164 -0.05173 1.25047 A19 1.58417 -0.00086 0.00000 -0.01171 -0.01177 1.57240 A20 1.78214 0.00272 0.00000 0.05806 0.05812 1.84026 A21 1.46736 0.00274 0.00000 0.00558 0.00556 1.47292 A22 2.03721 -0.00066 0.00000 -0.00382 -0.00411 2.03311 A23 2.11073 -0.00045 0.00000 -0.00249 -0.00279 2.10793 A24 2.12744 0.00048 0.00000 -0.00066 -0.00163 2.12581 A25 1.35262 -0.00271 0.00000 -0.05856 -0.05847 1.29415 A26 2.16011 0.00014 0.00000 -0.00387 -0.00416 2.15595 A27 2.06030 0.00002 0.00000 0.00009 0.00011 2.06041 A28 2.06036 -0.00041 0.00000 0.00227 0.00229 2.06265 A29 1.86881 -0.00245 0.00000 -0.01490 -0.01512 1.85370 A30 1.82004 -0.00016 0.00000 -0.00499 -0.00508 1.81496 A31 1.72816 -0.00181 0.00000 -0.01448 -0.01435 1.71381 A32 1.45441 0.00137 0.00000 0.00148 0.00157 1.45598 A33 1.67914 0.00844 0.00000 0.05686 0.05671 1.73585 A34 2.10766 -0.00087 0.00000 -0.00244 -0.00267 2.10500 A35 2.13100 0.00084 0.00000 -0.00162 -0.00199 2.12901 A36 2.03010 -0.00146 0.00000 -0.00390 -0.00442 2.02568 D1 3.11744 -0.00043 0.00000 -0.00783 -0.00783 3.10961 D2 0.06035 0.00394 0.00000 0.01725 0.01725 0.07760 D3 -0.21803 -0.01111 0.00000 -0.06013 -0.06011 -0.27814 D4 3.00806 -0.00674 0.00000 -0.03505 -0.03503 2.97303 D5 1.07625 0.00131 0.00000 0.00869 0.00904 1.08528 D6 -1.98085 0.00568 0.00000 0.03376 0.03412 -1.94673 D7 1.61966 -0.00122 0.00000 -0.00219 -0.00255 1.61712 D8 -1.43743 0.00315 0.00000 0.02288 0.02254 -1.41490 D9 -2.92872 -0.00089 0.00000 -0.00508 -0.00491 -2.93363 D10 1.10177 0.00166 0.00000 0.00944 0.00971 1.11148 D11 -0.70364 -0.00237 0.00000 -0.01436 -0.01437 -0.71801 D12 -2.95634 0.00018 0.00000 0.00016 0.00024 -2.95609 D13 -3.12473 0.00138 0.00000 -0.00218 -0.00218 -3.12691 D14 0.16370 0.00752 0.00000 0.06092 0.06086 0.22456 D15 -1.67298 0.00466 0.00000 -0.00033 -0.00030 -1.67328 D16 -0.06785 -0.00302 0.00000 -0.02722 -0.02720 -0.09504 D17 -3.06260 0.00313 0.00000 0.03588 0.03584 -3.02676 D18 1.38390 0.00026 0.00000 -0.02537 -0.02532 1.35859 D19 -1.62355 -0.00300 0.00000 -0.03460 -0.03454 -1.65810 D20 1.65881 0.00286 0.00000 0.02585 0.02578 1.68459 D21 0.00584 0.00049 0.00000 -0.00202 -0.00191 0.00394 D22 2.10113 -0.00032 0.00000 0.00564 0.00568 2.10681 D23 -2.05645 -0.00096 0.00000 0.00267 0.00239 -2.05406 D24 -0.01150 -0.00103 0.00000 0.00373 0.00358 -0.00792 D25 -2.06313 -0.00046 0.00000 0.00305 0.00308 -2.06005 D26 -0.01114 -0.00101 0.00000 0.00358 0.00344 -0.00770 D27 2.10768 0.00002 0.00000 0.00449 0.00484 2.11252 D28 0.00568 0.00048 0.00000 -0.00199 -0.00186 0.00382 D29 1.70013 0.00075 0.00000 0.01444 0.01444 1.71456 D30 -1.57425 -0.00461 0.00000 -0.04477 -0.04471 -1.61896 D31 -1.60175 0.00187 0.00000 -0.01117 -0.01122 -1.61296 D32 1.46379 -0.00201 0.00000 -0.03505 -0.03507 1.42873 D33 -3.12599 0.00117 0.00000 -0.00113 -0.00114 -3.12713 D34 -0.06045 -0.00271 0.00000 -0.02501 -0.02499 -0.08545 D35 0.15391 0.00676 0.00000 0.06063 0.06060 0.21451 D36 -3.06374 0.00288 0.00000 0.03675 0.03675 -3.02699 D37 1.03985 0.00196 0.00000 0.01298 0.01313 1.05298 D38 1.58645 -0.00136 0.00000 -0.00094 -0.00111 1.58534 D39 3.11485 -0.00093 0.00000 -0.00806 -0.00803 3.10682 D40 -0.21517 -0.01069 0.00000 -0.05997 -0.05996 -0.27512 D41 -2.02568 0.00582 0.00000 0.03695 0.03710 -1.98859 D42 -1.47909 0.00250 0.00000 0.02303 0.02286 -1.45623 D43 0.04931 0.00293 0.00000 0.01592 0.01594 0.06525 D44 3.00248 -0.00683 0.00000 -0.03600 -0.03599 2.96649 Item Value Threshold Converged? Maximum Force 0.035734 0.000450 NO RMS Force 0.006713 0.000300 NO Maximum Displacement 0.096299 0.001800 NO RMS Displacement 0.025153 0.001200 NO Predicted change in Energy=-1.990361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468847 1.130973 0.859140 2 1 0 0.983699 1.805753 1.515048 3 1 0 -0.520377 0.885081 1.131410 4 6 0 0.977902 0.848270 -0.391500 5 6 0 0.383314 -0.037299 -1.265167 6 1 0 1.934366 1.263608 -0.657086 7 1 0 0.815541 -0.242445 -2.225349 8 1 0 -0.598771 -0.392740 -1.100410 9 6 0 0.787281 -1.823741 -0.279638 10 1 0 0.427035 -2.567690 -0.963820 11 1 0 1.747891 -1.429133 -0.475310 12 6 0 0.128096 -1.578030 0.907869 13 6 0 0.531408 -0.624482 1.820444 14 1 0 -0.797889 -2.095135 1.088979 15 1 0 -0.034595 -0.450633 2.714902 16 1 0 1.492636 -0.194022 1.789860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072667 0.000000 3 H 1.055063 1.804732 0.000000 4 C 1.379550 2.133479 2.136691 0.000000 5 C 2.425872 3.389233 2.722320 1.378790 0.000000 6 H 2.112884 2.432253 3.060681 1.076042 2.113737 7 H 3.394193 4.267782 3.784683 2.139865 1.072779 8 H 2.702100 3.765395 2.572935 2.128040 1.057343 9 C 3.182538 4.053727 3.322460 2.681136 2.079863 10 H 4.123717 5.057832 4.148399 3.507106 2.548647 11 H 3.157665 3.874274 3.616929 2.405509 2.103128 12 C 2.730784 3.542698 2.556835 2.880532 2.676019 13 C 2.002409 2.490758 1.964638 2.694634 3.144473 14 H 3.473502 4.309584 2.993409 3.742844 3.342444 15 H 2.489736 2.750972 2.127808 3.515968 4.023238 16 H 1.915723 2.081739 2.377024 2.471772 3.253974 6 7 8 9 10 6 H 0.000000 7 H 2.445284 0.000000 8 H 3.058890 1.813382 0.000000 9 C 3.315116 2.507406 2.154662 0.000000 10 H 4.128557 2.673791 2.408598 1.073007 0.000000 11 H 2.705304 2.310875 2.640395 1.056776 1.810972 12 C 3.713032 3.474684 2.442629 1.380244 2.138227 13 C 3.416333 4.073711 3.140446 2.431879 3.396922 14 H 4.668523 4.125577 2.780507 2.111760 2.436746 15 H 4.264473 5.017186 3.857234 3.395317 4.269430 16 H 2.882248 4.072187 3.573113 2.726964 3.788478 11 12 13 14 15 11 H 0.000000 12 C 2.135203 0.000000 13 C 2.719886 1.380111 0.000000 14 H 3.061299 1.075939 2.113029 0.000000 15 H 3.783143 2.136085 1.072678 2.435289 0.000000 16 H 2.592614 2.134328 1.053656 3.058099 1.803881 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 1.164686 -1.064886 0.191532 2 1 0 1.649347 -1.881946 -0.306596 3 1 0 0.693736 -1.294684 1.107260 4 6 0 1.400663 0.234640 -0.206844 5 6 0 0.781296 1.323966 0.368321 6 1 0 2.021818 0.397042 -1.070360 7 1 0 0.979836 2.320080 0.023080 8 1 0 0.245839 1.233371 1.275543 9 6 0 -1.148885 1.050645 -0.356611 10 1 0 -1.664731 1.927814 -0.016284 11 1 0 -0.569899 1.155158 -1.234465 12 6 0 -1.420866 -0.186194 0.192323 13 6 0 -0.780592 -1.347416 -0.190191 14 1 0 -2.103495 -0.232210 1.022712 15 1 0 -1.006478 -2.279400 0.290455 16 1 0 -0.223779 -1.409752 -1.082527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6679137 4.0549270 2.4396257 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 233.3311885447 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) = -231.564126180 A.U. after 13 cycles Convg = 0.1965D-08 -V/T = 2.0002 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 -0.013719681 0.003842740 -0.009453722 2 1 -0.000269375 0.000646224 0.000000335 3 1 -0.020958216 0.029068869 -0.013398941 4 6 -0.011271728 0.022599410 -0.014112214 5 6 -0.002007632 -0.005976695 0.005883731 6 1 0.001495415 -0.002734482 0.001354278 7 1 -0.001410701 0.002651624 -0.001365963 8 1 -0.016458082 0.017839283 -0.012861696 9 6 0.000278922 0.009665767 -0.001133802 10 1 0.000538942 -0.001090114 0.000602534 11 1 0.018572380 -0.022034429 0.011242205 12 6 0.010909745 -0.019281072 0.011161695 13 6 0.012687553 -0.008794757 0.001654561 14 1 -0.001868232 0.002822132 -0.001730246 15 1 0.000219192 -0.000955740 0.000585931 16 1 0.023261500 -0.028268759 0.021571313 ------------------------------------------------------------------- Cartesian Forces: Max 0.029068869 RMS 0.012227106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029309350 RMS 0.005576446 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06659 0.01079 0.01148 0.01283 0.01538 Eigenvalues --- 0.01600 0.01929 0.01979 0.02668 0.03001 Eigenvalues --- 0.03192 0.03380 0.03810 0.04749 0.04927 Eigenvalues --- 0.06342 0.06573 0.08082 0.08667 0.08793 Eigenvalues --- 0.08969 0.11055 0.11388 0.12133 0.14973 Eigenvalues --- 0.15215 0.17000 0.17434 0.30200 0.30785 Eigenvalues --- 0.32202 0.34987 0.38005 0.38444 0.39095 Eigenvalues --- 0.39977 0.40124 0.40197 0.40398 0.42499 Eigenvalues --- 0.49896 0.53637 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.31630 -0.24941 0.24892 0.24363 -0.24277 A6 A33 R7 R15 D30 1 -0.20027 -0.17751 0.17084 0.16975 -0.16244 RFO step: Lambda0=3.500777334D-04 Lambda=-4.25463321D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02585979 RMS(Int)= 0.00064415 Iteration 2 RMS(Cart)= 0.00050870 RMS(Int)= 0.00027150 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02705 0.00028 0.00000 0.00060 0.00060 2.02765 R2 1.99378 0.00083 0.00000 0.00263 0.00284 1.99662 R3 2.60697 0.00176 0.00000 -0.00093 -0.00093 2.60604 R4 3.78400 0.00999 0.00000 0.02089 0.02053 3.80454 R5 3.62019 0.02931 0.00000 0.16501 0.16496 3.78515 R6 3.71263 0.02589 0.00000 0.14883 0.14893 3.86156 R7 2.60554 -0.00178 0.00000 0.00386 0.00384 2.60938 R8 2.03342 -0.00006 0.00000 -0.00008 -0.00008 2.03335 R9 2.02726 0.00015 0.00000 0.00061 0.00061 2.02787 R10 1.99809 0.00007 0.00000 0.00218 0.00210 2.00019 R11 3.97434 0.02001 0.00000 0.10087 0.10086 4.07519 R12 4.07172 0.01762 0.00000 0.08656 0.08657 4.15830 R13 2.02769 0.00019 0.00000 0.00049 0.00049 2.02818 R14 1.99702 0.00040 0.00000 0.00205 0.00210 1.99912 R15 2.60828 -0.00111 0.00000 0.00328 0.00328 2.61156 R16 2.60803 0.00104 0.00000 -0.00121 -0.00120 2.60684 R17 2.03323 -0.00004 0.00000 -0.00007 -0.00007 2.03316 R18 2.02707 0.00022 0.00000 0.00063 0.00063 2.02769 R19 1.99112 0.00119 0.00000 0.00304 0.00343 1.99455 A1 2.02510 -0.00086 0.00000 -0.00394 -0.00453 2.02057 A2 2.10150 -0.00100 0.00000 -0.00280 -0.00300 2.09850 A3 1.81619 -0.00163 0.00000 -0.00983 -0.01009 1.80610 A4 1.45203 -0.00045 0.00000 -0.00248 -0.00217 1.44986 A5 2.13195 0.00001 0.00000 -0.00502 -0.00565 2.12630 A6 1.78697 0.00654 0.00000 0.05779 0.05742 1.84439 A7 1.81732 0.00101 0.00000 -0.00484 -0.00502 1.81230 A8 1.67247 0.00138 0.00000 -0.00607 -0.00595 1.66652 A9 2.14949 -0.00115 0.00000 -0.00499 -0.00538 2.14410 A10 2.06309 0.00033 0.00000 0.00214 0.00216 2.06526 A11 2.06557 0.00047 0.00000 0.00026 0.00029 2.06586 A12 2.11322 -0.00016 0.00000 -0.00309 -0.00345 2.10977 A13 2.11498 -0.00032 0.00000 -0.00410 -0.00494 2.11004 A14 1.47794 0.00155 0.00000 0.00157 0.00167 1.47961 A15 2.03690 -0.00057 0.00000 -0.00441 -0.00509 2.03181 A16 1.51895 0.00106 0.00000 0.00077 0.00071 1.51965 A17 1.89828 0.00256 0.00000 0.05465 0.05462 1.95290 A18 1.25047 -0.00261 0.00000 -0.05441 -0.05455 1.19592 A19 1.57240 -0.00091 0.00000 -0.01072 -0.01079 1.56161 A20 1.84026 0.00377 0.00000 0.06111 0.06125 1.90151 A21 1.47292 0.00200 0.00000 0.00615 0.00617 1.47909 A22 2.03311 -0.00054 0.00000 -0.00401 -0.00441 2.02869 A23 2.10793 -0.00029 0.00000 -0.00228 -0.00263 2.10530 A24 2.12581 -0.00013 0.00000 -0.00469 -0.00580 2.12001 A25 1.29415 -0.00372 0.00000 -0.06134 -0.06131 1.23284 A26 2.15595 -0.00011 0.00000 -0.00533 -0.00569 2.15027 A27 2.06041 0.00008 0.00000 0.00082 0.00084 2.06126 A28 2.06265 -0.00026 0.00000 0.00225 0.00228 2.06493 A29 1.85370 -0.00201 0.00000 -0.01416 -0.01444 1.83926 A30 1.81496 -0.00044 0.00000 -0.00615 -0.00629 1.80867 A31 1.71381 -0.00183 0.00000 -0.01674 -0.01653 1.69728 A32 1.45598 0.00086 0.00000 0.00162 0.00174 1.45772 A33 1.73585 0.00814 0.00000 0.06493 0.06469 1.80055 A34 2.10500 -0.00081 0.00000 -0.00363 -0.00391 2.10109 A35 2.12901 0.00018 0.00000 -0.00405 -0.00456 2.12445 A36 2.02568 -0.00106 0.00000 -0.00380 -0.00443 2.02125 D1 3.10961 -0.00055 0.00000 -0.00708 -0.00710 3.10251 D2 0.07760 0.00329 0.00000 0.02097 0.02097 0.09856 D3 -0.27814 -0.00974 0.00000 -0.06538 -0.06532 -0.34346 D4 2.97303 -0.00591 0.00000 -0.03733 -0.03726 2.93577 D5 1.08528 0.00134 0.00000 0.01093 0.01137 1.09665 D6 -1.94673 0.00517 0.00000 0.03898 0.03943 -1.90729 D7 1.61712 -0.00077 0.00000 -0.00052 -0.00099 1.61613 D8 -1.41490 0.00306 0.00000 0.02753 0.02708 -1.38782 D9 -2.93363 -0.00096 0.00000 -0.00864 -0.00848 -2.94210 D10 1.11148 0.00134 0.00000 0.00684 0.00719 1.11866 D11 -0.71801 -0.00242 0.00000 -0.01923 -0.01934 -0.73734 D12 -2.95609 -0.00012 0.00000 -0.00374 -0.00367 -2.95976 D13 -3.12691 0.00089 0.00000 -0.00216 -0.00213 -3.12904 D14 0.22456 0.00703 0.00000 0.06489 0.06481 0.28937 D15 -1.67328 0.00312 0.00000 0.00023 0.00029 -1.67299 D16 -0.09504 -0.00296 0.00000 -0.03014 -0.03009 -0.12513 D17 -3.02676 0.00318 0.00000 0.03691 0.03685 -2.98991 D18 1.35859 -0.00073 0.00000 -0.02775 -0.02767 1.33091 D19 -1.65810 -0.00313 0.00000 -0.03702 -0.03688 -1.69498 D20 1.68459 0.00271 0.00000 0.02707 0.02701 1.71159 D21 0.00394 0.00029 0.00000 -0.00179 -0.00168 0.00226 D22 2.10681 -0.00018 0.00000 0.00492 0.00498 2.11179 D23 -2.05406 -0.00067 0.00000 0.00150 0.00120 -2.05286 D24 -0.00792 -0.00061 0.00000 0.00345 0.00328 -0.00464 D25 -2.06005 -0.00030 0.00000 0.00195 0.00194 -2.05812 D26 -0.00770 -0.00060 0.00000 0.00333 0.00318 -0.00452 D27 2.11252 0.00000 0.00000 0.00338 0.00374 2.11626 D28 0.00382 0.00028 0.00000 -0.00175 -0.00163 0.00219 D29 1.71456 0.00107 0.00000 0.01744 0.01747 1.73203 D30 -1.61896 -0.00450 0.00000 -0.04660 -0.04640 -1.66536 D31 -1.61296 0.00092 0.00000 -0.01028 -0.01030 -1.62326 D32 1.42873 -0.00253 0.00000 -0.03708 -0.03708 1.39165 D33 -3.12713 0.00074 0.00000 -0.00173 -0.00171 -3.12884 D34 -0.08545 -0.00271 0.00000 -0.02853 -0.02850 -0.11394 D35 0.21451 0.00658 0.00000 0.06523 0.06514 0.27964 D36 -3.02699 0.00313 0.00000 0.03843 0.03835 -2.98864 D37 1.05298 0.00191 0.00000 0.01534 0.01558 1.06856 D38 1.58534 -0.00067 0.00000 0.00158 0.00127 1.58660 D39 3.10682 -0.00084 0.00000 -0.00675 -0.00674 3.10007 D40 -0.27512 -0.00945 0.00000 -0.06504 -0.06503 -0.34015 D41 -1.98859 0.00535 0.00000 0.04225 0.04249 -1.94610 D42 -1.45623 0.00276 0.00000 0.02849 0.02818 -1.42805 D43 0.06525 0.00260 0.00000 0.02016 0.02017 0.08542 D44 2.96649 -0.00601 0.00000 -0.03813 -0.03811 2.92838 Item Value Threshold Converged? Maximum Force 0.029309 0.000450 NO RMS Force 0.005576 0.000300 NO Maximum Displacement 0.098935 0.001800 NO RMS Displacement 0.025956 0.001200 NO Predicted change in Energy=-1.715579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450646 1.131305 0.854129 2 1 0 0.964187 1.808129 1.509478 3 1 0 -0.556285 0.927872 1.101191 4 6 0 0.964482 0.849221 -0.394147 5 6 0 0.373088 -0.046762 -1.262561 6 1 0 1.929667 1.249266 -0.651366 7 1 0 0.806590 -0.251125 -2.222696 8 1 0 -0.627986 -0.360288 -1.121549 9 6 0 0.796812 -1.812032 -0.282216 10 1 0 0.433262 -2.551490 -0.969922 11 1 0 1.781374 -1.462611 -0.448567 12 6 0 0.139381 -1.576006 0.910237 13 6 0 0.551107 -0.629379 1.825299 14 1 0 -0.799234 -2.074194 1.078697 15 1 0 -0.015339 -0.457198 2.720197 16 1 0 1.534631 -0.246377 1.823172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072985 0.000000 3 H 1.056567 1.803714 0.000000 4 C 1.379055 2.131500 2.134234 0.000000 5 C 2.423682 3.387362 2.720472 1.380824 0.000000 6 H 2.113749 2.431815 3.058546 1.076002 2.115701 7 H 3.391853 4.265500 3.780964 2.139926 1.073102 8 H 2.700297 3.762892 2.570034 2.127905 1.058457 9 C 3.174011 4.042740 3.354365 2.668878 2.063201 10 H 4.109799 5.043370 4.168293 3.489777 2.522483 11 H 3.193157 3.898650 3.685215 2.452517 2.156498 12 C 2.725723 3.534369 2.605728 2.874706 2.667256 13 C 2.013274 2.492353 2.043448 2.698718 3.147382 14 H 3.447877 4.285750 3.011964 3.718375 3.311541 15 H 2.494532 2.749003 2.198231 3.516521 4.022647 16 H 2.003016 2.155181 2.504405 2.538092 3.303147 6 7 8 9 10 6 H 0.000000 7 H 2.445722 0.000000 8 H 3.058321 1.811753 0.000000 9 C 3.284993 2.490380 2.200475 0.000000 10 H 4.097127 2.645845 2.439385 1.073269 0.000000 11 H 2.723490 2.359118 2.733685 1.057889 1.809661 12 C 3.691326 3.466374 2.488971 1.381980 2.138442 13 C 3.400530 4.073649 3.185371 2.429128 3.394357 14 H 4.635235 4.098957 2.794258 2.113806 2.437970 15 H 4.250000 5.015000 3.891496 3.392587 4.266647 16 H 2.918277 4.110854 3.655307 2.725493 3.785226 11 12 13 14 15 11 H 0.000000 12 C 2.134326 0.000000 13 C 2.716303 1.379478 0.000000 14 H 3.060409 1.075903 2.113841 0.000000 15 H 3.778902 2.133453 1.073009 2.433863 0.000000 16 H 2.588611 2.132624 1.055469 3.056482 1.803193 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 1.127823 -1.102375 0.195097 2 1 0 1.576260 -1.938410 -0.306148 3 1 0 0.709686 -1.305920 1.143814 4 6 0 1.404645 0.184290 -0.216796 5 6 0 0.823573 1.296516 0.359386 6 1 0 2.001226 0.319871 -1.101945 7 1 0 1.053369 2.283389 0.006081 8 1 0 0.344671 1.233189 1.301179 9 6 0 -1.102685 1.088978 -0.350019 10 1 0 -1.575785 1.986743 -0.000591 11 1 0 -0.583696 1.161093 -1.269029 12 6 0 -1.420895 -0.136191 0.204571 13 6 0 -0.835593 -1.320322 -0.193192 14 1 0 -2.070838 -0.150976 1.061848 15 1 0 -1.089063 -2.241751 0.294732 16 1 0 -0.347043 -1.412607 -1.124221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6506995 4.0568743 2.4474417 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 233.0794944845 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) = -231.581214422 A.U. after 12 cycles Convg = 0.9331D-08 -V/T = 2.0005 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 -0.012034158 0.000351291 -0.006090855 2 1 -0.000304487 0.000615664 0.000087750 3 1 -0.017480996 0.023811230 -0.011236350 4 6 -0.009117426 0.020216248 -0.011667650 5 6 -0.000775520 -0.008530675 0.006546580 6 1 0.001531393 -0.002932331 0.001454809 7 1 -0.001299665 0.002559991 -0.001341610 8 1 -0.014400578 0.014952618 -0.010930639 9 6 -0.000664754 0.011577489 -0.003145495 10 1 0.000691654 -0.001345404 0.000754740 11 1 0.016118044 -0.018670009 0.009463109 12 6 0.008773978 -0.017569211 0.010645213 13 6 0.011502481 -0.004068921 -0.000634582 14 1 -0.001904192 0.003044241 -0.001873540 15 1 0.000234451 -0.000655596 0.000579117 16 1 0.019129776 -0.023356625 0.017389405 ------------------------------------------------------------------- Cartesian Forces: Max 0.023811230 RMS 0.010431874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023442810 RMS 0.004566098 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06620 0.01091 0.01140 0.01410 0.01556 Eigenvalues --- 0.01592 0.01921 0.01972 0.02683 0.03014 Eigenvalues --- 0.03188 0.03383 0.03803 0.04736 0.04911 Eigenvalues --- 0.06268 0.06539 0.08067 0.08566 0.08699 Eigenvalues --- 0.08910 0.10973 0.11284 0.12057 0.14914 Eigenvalues --- 0.15156 0.16939 0.17338 0.29889 0.30489 Eigenvalues --- 0.32018 0.34903 0.37998 0.38437 0.39093 Eigenvalues --- 0.39976 0.40123 0.40196 0.40398 0.42477 Eigenvalues --- 0.49884 0.53642 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.32020 -0.24616 0.24585 0.24111 -0.24060 A6 A33 R7 R15 D30 1 -0.19889 -0.17617 0.17152 0.17077 -0.16295 RFO step: Lambda0=1.623454162D-04 Lambda=-3.40930979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02676142 RMS(Int)= 0.00074043 Iteration 2 RMS(Cart)= 0.00056870 RMS(Int)= 0.00032634 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00032633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 0.00030 0.00000 0.00079 0.00079 2.02844 R2 1.99662 0.00105 0.00000 0.00443 0.00470 2.00132 R3 2.60604 0.00132 0.00000 0.00090 0.00092 2.60695 R4 3.80454 0.00639 0.00000 0.00820 0.00786 3.81240 R5 3.78515 0.02344 0.00000 0.16316 0.16307 3.94822 R6 3.86156 0.02088 0.00000 0.14769 0.14779 4.00935 R7 2.60938 -0.00076 0.00000 0.00441 0.00438 2.61376 R8 2.03335 -0.00006 0.00000 -0.00021 -0.00021 2.03314 R9 2.02787 0.00019 0.00000 0.00082 0.00082 2.02869 R10 2.00019 0.00076 0.00000 0.00428 0.00419 2.00438 R11 4.07519 0.01559 0.00000 0.09648 0.09646 4.17165 R12 4.15830 0.01366 0.00000 0.08137 0.08138 4.23968 R13 2.02818 0.00021 0.00000 0.00067 0.00067 2.02886 R14 1.99912 0.00092 0.00000 0.00431 0.00436 2.00348 R15 2.61156 -0.00036 0.00000 0.00381 0.00378 2.61534 R16 2.60684 0.00093 0.00000 0.00062 0.00065 2.60749 R17 2.03316 -0.00004 0.00000 -0.00019 -0.00019 2.03297 R18 2.02769 0.00025 0.00000 0.00083 0.00083 2.02852 R19 1.99455 0.00129 0.00000 0.00483 0.00527 1.99982 A1 2.02057 -0.00058 0.00000 -0.00409 -0.00480 2.01577 A2 2.09850 -0.00088 0.00000 -0.00379 -0.00405 2.09444 A3 1.80610 -0.00141 0.00000 -0.01066 -0.01095 1.79515 A4 1.44986 -0.00025 0.00000 -0.00056 -0.00026 1.44960 A5 2.12630 -0.00048 0.00000 -0.00791 -0.00863 2.11767 A6 1.84439 0.00619 0.00000 0.06403 0.06361 1.90800 A7 1.81230 0.00053 0.00000 -0.00512 -0.00539 1.80690 A8 1.66652 0.00047 0.00000 -0.00967 -0.00943 1.65709 A9 2.14410 -0.00100 0.00000 -0.00713 -0.00759 2.13651 A10 2.06526 0.00025 0.00000 0.00244 0.00243 2.06769 A11 2.06586 0.00035 0.00000 0.00088 0.00089 2.06674 A12 2.10977 -0.00021 0.00000 -0.00388 -0.00431 2.10546 A13 2.11004 -0.00058 0.00000 -0.00715 -0.00816 2.10188 A14 1.47961 0.00119 0.00000 0.00437 0.00448 1.48409 A15 2.03181 -0.00055 0.00000 -0.00560 -0.00638 2.02543 A16 1.51965 0.00071 0.00000 0.00128 0.00123 1.52088 A17 1.95290 0.00308 0.00000 0.05609 0.05611 2.00901 A18 1.19592 -0.00315 0.00000 -0.05624 -0.05643 1.13949 A19 1.56161 -0.00080 0.00000 -0.00920 -0.00928 1.55232 A20 1.90151 0.00412 0.00000 0.06344 0.06367 1.96518 A21 1.47909 0.00150 0.00000 0.00806 0.00808 1.48717 A22 2.02869 -0.00048 0.00000 -0.00484 -0.00539 2.02330 A23 2.10530 -0.00023 0.00000 -0.00269 -0.00312 2.10218 A24 2.12001 -0.00055 0.00000 -0.00862 -0.00991 2.11010 A25 1.23284 -0.00404 0.00000 -0.06329 -0.06334 1.16950 A26 2.15027 -0.00040 0.00000 -0.00785 -0.00830 2.14197 A27 2.06126 0.00017 0.00000 0.00180 0.00180 2.06305 A28 2.06493 -0.00011 0.00000 0.00266 0.00267 2.06760 A29 1.83926 -0.00155 0.00000 -0.01312 -0.01346 1.82580 A30 1.80867 -0.00064 0.00000 -0.00786 -0.00804 1.80063 A31 1.69728 -0.00172 0.00000 -0.01869 -0.01839 1.67889 A32 1.45772 0.00053 0.00000 0.00217 0.00231 1.46003 A33 1.80055 0.00743 0.00000 0.07115 0.07085 1.87140 A34 2.10109 -0.00079 0.00000 -0.00472 -0.00506 2.09603 A35 2.12445 -0.00028 0.00000 -0.00671 -0.00737 2.11708 A36 2.02125 -0.00074 0.00000 -0.00418 -0.00492 2.01633 D1 3.10251 -0.00061 0.00000 -0.00705 -0.00708 3.09543 D2 0.09856 0.00278 0.00000 0.02555 0.02553 0.12409 D3 -0.34346 -0.00832 0.00000 -0.06972 -0.06962 -0.41309 D4 2.93577 -0.00493 0.00000 -0.03712 -0.03701 2.89877 D5 1.09665 0.00127 0.00000 0.01251 0.01301 1.10967 D6 -1.90729 0.00466 0.00000 0.04511 0.04563 -1.86167 D7 1.61613 -0.00055 0.00000 -0.00065 -0.00120 1.61493 D8 -1.38782 0.00284 0.00000 0.03195 0.03141 -1.35641 D9 -2.94210 -0.00108 0.00000 -0.01354 -0.01339 -2.95550 D10 1.11866 0.00096 0.00000 0.00285 0.00325 1.12191 D11 -0.73734 -0.00251 0.00000 -0.02544 -0.02564 -0.76298 D12 -2.95976 -0.00046 0.00000 -0.00905 -0.00899 -2.96875 D13 -3.12904 0.00052 0.00000 -0.00245 -0.00239 -3.13143 D14 0.28937 0.00638 0.00000 0.06986 0.06974 0.35910 D15 -1.67299 0.00213 0.00000 0.00236 0.00246 -1.67053 D16 -0.12513 -0.00288 0.00000 -0.03495 -0.03487 -0.16001 D17 -2.98991 0.00298 0.00000 0.03736 0.03725 -2.95266 D18 1.33091 -0.00127 0.00000 -0.03014 -0.03003 1.30089 D19 -1.69498 -0.00305 0.00000 -0.03990 -0.03965 -1.73462 D20 1.71159 0.00250 0.00000 0.02905 0.02897 1.74057 D21 0.00226 0.00018 0.00000 -0.00112 -0.00101 0.00126 D22 2.11179 -0.00010 0.00000 0.00395 0.00404 2.11584 D23 -2.05286 -0.00054 0.00000 -0.00066 -0.00098 -2.05384 D24 -0.00464 -0.00038 0.00000 0.00222 0.00202 -0.00262 D25 -2.05812 -0.00025 0.00000 0.00010 0.00003 -2.05809 D26 -0.00452 -0.00037 0.00000 0.00215 0.00196 -0.00256 D27 2.11626 -0.00001 0.00000 0.00229 0.00270 2.11896 D28 0.00219 0.00017 0.00000 -0.00109 -0.00097 0.00122 D29 1.73203 0.00130 0.00000 0.02102 0.02105 1.75308 D30 -1.66536 -0.00414 0.00000 -0.04872 -0.04836 -1.71372 D31 -1.62326 0.00043 0.00000 -0.00795 -0.00794 -1.63120 D32 1.39165 -0.00268 0.00000 -0.03947 -0.03945 1.35219 D33 -3.12884 0.00043 0.00000 -0.00237 -0.00232 -3.13117 D34 -0.11394 -0.00268 0.00000 -0.03390 -0.03384 -0.14778 D35 0.27964 0.00615 0.00000 0.07076 0.07060 0.35025 D36 -2.98864 0.00303 0.00000 0.03924 0.03909 -2.94955 D37 1.06856 0.00176 0.00000 0.01716 0.01747 1.08602 D38 1.58660 -0.00031 0.00000 0.00247 0.00204 1.58864 D39 3.10007 -0.00077 0.00000 -0.00629 -0.00630 3.09377 D40 -0.34015 -0.00814 0.00000 -0.06946 -0.06944 -0.40959 D41 -1.94610 0.00486 0.00000 0.04881 0.04912 -1.89697 D42 -1.42805 0.00279 0.00000 0.03412 0.03370 -1.39435 D43 0.08542 0.00233 0.00000 0.02536 0.02536 0.11078 D44 2.92838 -0.00504 0.00000 -0.03781 -0.03778 2.89060 Item Value Threshold Converged? Maximum Force 0.023443 0.000450 NO RMS Force 0.004566 0.000300 NO Maximum Displacement 0.102031 0.001800 NO RMS Displacement 0.026876 0.001200 NO Predicted change in Energy=-1.441049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429029 1.128439 0.850911 2 1 0 0.939118 1.808298 1.506498 3 1 0 -0.595118 0.968063 1.067702 4 6 0 0.950683 0.849739 -0.395418 5 6 0 0.364231 -0.058138 -1.258499 6 1 0 1.925203 1.233792 -0.641101 7 1 0 0.799878 -0.260169 -2.218641 8 1 0 -0.655360 -0.327018 -1.143753 9 6 0 0.804945 -1.798577 -0.286140 10 1 0 0.437821 -2.534730 -0.976045 11 1 0 1.812721 -1.498392 -0.421368 12 6 0 0.150856 -1.572886 0.912457 13 6 0 0.574279 -0.630893 1.827482 14 1 0 -0.801067 -2.048784 1.069673 15 1 0 0.009849 -0.460039 2.724430 16 1 0 1.579316 -0.300369 1.851188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073403 0.000000 3 H 1.059054 1.803446 0.000000 4 C 1.379541 2.129848 2.131718 0.000000 5 C 2.421110 3.385157 2.717471 1.383140 0.000000 6 H 2.115593 2.431995 3.056572 1.075893 2.118230 7 H 3.389382 4.263168 3.775529 2.139809 1.073536 8 H 2.696838 3.758426 2.563473 2.127002 1.060673 9 C 3.162534 4.030025 3.383395 2.654573 2.041774 10 H 4.093489 5.027545 4.184904 3.472000 2.493734 11 H 3.230099 3.926073 3.754786 2.501500 2.207543 12 C 2.716307 3.522307 2.652735 2.866945 2.655756 13 C 2.017433 2.487125 2.121654 2.697264 3.145703 14 H 3.414050 4.253956 3.023869 3.690062 3.277343 15 H 2.491796 2.737198 2.269407 3.511999 4.018810 16 H 2.089308 2.230502 2.636463 2.600993 3.347426 6 7 8 9 10 6 H 0.000000 7 H 2.446816 0.000000 8 H 3.057465 1.810407 0.000000 9 C 3.252113 2.470078 2.243540 0.000000 10 H 4.065249 2.617014 2.469243 1.073625 0.000000 11 H 2.743312 2.406083 2.825841 1.060194 1.808871 12 C 3.665963 3.456621 2.535777 1.383981 2.138675 13 C 3.375788 4.069330 3.229951 2.425715 3.391604 14 H 4.597238 4.071263 2.808018 2.116626 2.440482 15 H 4.226634 5.009795 3.927217 3.389305 4.263920 16 H 2.946997 4.143990 3.736864 2.722581 3.780030 11 12 13 14 15 11 H 0.000000 12 C 2.132237 0.000000 13 C 2.709912 1.379822 0.000000 14 H 3.059089 1.075804 2.115718 0.000000 15 H 3.771547 2.131093 1.073446 2.433087 0.000000 16 H 2.579583 2.130965 1.058257 3.055150 1.803128 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 1.090286 -1.135075 0.200241 2 1 0 1.504495 -1.988300 -0.302384 3 1 0 0.731503 -1.313285 1.180604 4 6 0 1.405099 0.137930 -0.228107 5 6 0 0.858605 1.270387 0.348056 6 1 0 1.972221 0.248072 -1.135733 7 1 0 1.116768 2.247410 -0.014236 8 1 0 0.443233 1.229936 1.323175 9 6 0 -1.057705 1.122126 -0.340867 10 1 0 -1.491519 2.036312 0.017935 11 1 0 -0.607134 1.167789 -1.299466 12 6 0 -1.417567 -0.091679 0.218221 13 6 0 -0.881157 -1.292929 -0.197920 14 1 0 -2.029443 -0.082454 1.103024 15 1 0 -1.157884 -2.205499 0.294953 16 1 0 -0.467610 -1.404538 -1.165613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6359462 4.0700071 2.4600672 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 232.9658863116 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) = -231.595502661 A.U. after 12 cycles Convg = 0.8968D-08 -V/T = 2.0007 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 -0.010034966 -0.001621328 -0.003888012 2 1 -0.000405448 0.000650135 0.000152825 3 1 -0.013686270 0.018459465 -0.008848774 4 6 -0.007075810 0.017894067 -0.009310891 5 6 0.000028511 -0.009496507 0.006596250 6 1 0.001512874 -0.003025269 0.001518466 7 1 -0.001147373 0.002442588 -0.001275625 8 1 -0.011642926 0.011836920 -0.009049131 9 6 -0.001060051 0.012054563 -0.004171529 10 1 0.000752198 -0.001544512 0.000891430 11 1 0.012922153 -0.015266162 0.007359955 12 6 0.006745033 -0.015610151 0.010067602 13 6 0.009855661 -0.001261714 -0.002017887 14 1 -0.001868116 0.003183844 -0.001940174 15 1 0.000322669 -0.000414363 0.000614551 16 1 0.014781861 -0.018281574 0.013300945 ------------------------------------------------------------------- Cartesian Forces: Max 0.018459465 RMS 0.008610901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017933981 RMS 0.003597209 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06588 0.01093 0.01131 0.01474 0.01582 Eigenvalues --- 0.01695 0.01908 0.01965 0.02705 0.03041 Eigenvalues --- 0.03184 0.03394 0.03807 0.04718 0.04892 Eigenvalues --- 0.06168 0.06493 0.08047 0.08428 0.08623 Eigenvalues --- 0.08831 0.10872 0.11158 0.11967 0.14826 Eigenvalues --- 0.15069 0.16861 0.17220 0.29478 0.30113 Eigenvalues --- 0.31775 0.34808 0.37970 0.38428 0.39091 Eigenvalues --- 0.39975 0.40122 0.40195 0.40398 0.42449 Eigenvalues --- 0.49869 0.53654 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.32312 -0.24485 0.24458 0.24056 -0.24018 A6 A33 R7 R15 D30 1 -0.19566 -0.17283 0.17203 0.17155 -0.16444 RFO step: Lambda0=4.286275555D-05 Lambda=-2.52176084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.02792420 RMS(Int)= 0.00083530 Iteration 2 RMS(Cart)= 0.00063041 RMS(Int)= 0.00038542 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00038542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00031 0.00000 0.00104 0.00104 2.02948 R2 2.00132 0.00110 0.00000 0.00616 0.00648 2.00780 R3 2.60695 0.00089 0.00000 0.00301 0.00307 2.61002 R4 3.81240 0.00402 0.00000 -0.00068 -0.00094 3.81145 R5 3.94822 0.01793 0.00000 0.16280 0.16265 4.11087 R6 4.00935 0.01609 0.00000 0.14782 0.14788 4.15723 R7 2.61376 0.00016 0.00000 0.00454 0.00449 2.61824 R8 2.03314 -0.00006 0.00000 -0.00032 -0.00032 2.03282 R9 2.02869 0.00022 0.00000 0.00108 0.00108 2.02977 R10 2.00438 0.00117 0.00000 0.00641 0.00629 2.01067 R11 4.17165 0.01164 0.00000 0.09262 0.09260 4.26425 R12 4.23968 0.01012 0.00000 0.07641 0.07643 4.31611 R13 2.02886 0.00023 0.00000 0.00094 0.00094 2.02979 R14 2.00348 0.00119 0.00000 0.00656 0.00658 2.01006 R15 2.61534 0.00039 0.00000 0.00394 0.00387 2.61922 R16 2.60749 0.00075 0.00000 0.00276 0.00281 2.61029 R17 2.03297 -0.00004 0.00000 -0.00030 -0.00030 2.03268 R18 2.02852 0.00028 0.00000 0.00107 0.00107 2.02959 R19 1.99982 0.00125 0.00000 0.00655 0.00705 2.00687 A1 2.01577 -0.00040 0.00000 -0.00491 -0.00572 2.01005 A2 2.09444 -0.00082 0.00000 -0.00512 -0.00545 2.08899 A3 1.79515 -0.00114 0.00000 -0.01174 -0.01202 1.78313 A4 1.44960 -0.00003 0.00000 0.00218 0.00245 1.45206 A5 2.11767 -0.00066 0.00000 -0.01041 -0.01122 2.10644 A6 1.90800 0.00524 0.00000 0.06876 0.06828 1.97628 A7 1.80690 0.00026 0.00000 -0.00497 -0.00535 1.80155 A8 1.65709 -0.00006 0.00000 -0.01305 -0.01269 1.64440 A9 2.13651 -0.00092 0.00000 -0.00966 -0.01022 2.12630 A10 2.06769 0.00021 0.00000 0.00243 0.00235 2.07004 A11 2.06674 0.00028 0.00000 0.00149 0.00142 2.06816 A12 2.10546 -0.00025 0.00000 -0.00489 -0.00540 2.10007 A13 2.10188 -0.00076 0.00000 -0.01066 -0.01186 2.09001 A14 1.48409 0.00106 0.00000 0.00981 0.00992 1.49401 A15 2.02543 -0.00053 0.00000 -0.00703 -0.00789 2.01754 A16 1.52088 0.00052 0.00000 0.00235 0.00233 1.52321 A17 2.00901 0.00295 0.00000 0.05406 0.05414 2.06316 A18 1.13949 -0.00306 0.00000 -0.05474 -0.05501 1.08448 A19 1.55232 -0.00058 0.00000 -0.00697 -0.00704 1.54528 A20 1.96518 0.00385 0.00000 0.06275 0.06308 2.02826 A21 1.48717 0.00121 0.00000 0.01226 0.01226 1.49944 A22 2.02330 -0.00045 0.00000 -0.00619 -0.00690 2.01640 A23 2.10218 -0.00022 0.00000 -0.00343 -0.00395 2.09823 A24 2.11010 -0.00082 0.00000 -0.01286 -0.01433 2.09577 A25 1.16950 -0.00374 0.00000 -0.06207 -0.06222 1.10728 A26 2.14197 -0.00063 0.00000 -0.01080 -0.01137 2.13060 A27 2.06305 0.00026 0.00000 0.00275 0.00268 2.06573 A28 2.06760 -0.00001 0.00000 0.00280 0.00276 2.07036 A29 1.82580 -0.00109 0.00000 -0.01164 -0.01207 1.81373 A30 1.80063 -0.00071 0.00000 -0.01003 -0.01023 1.79040 A31 1.67889 -0.00146 0.00000 -0.02047 -0.02006 1.65883 A32 1.46003 0.00034 0.00000 0.00336 0.00350 1.46353 A33 1.87140 0.00619 0.00000 0.07607 0.07572 1.94712 A34 2.09603 -0.00077 0.00000 -0.00598 -0.00639 2.08964 A35 2.11708 -0.00050 0.00000 -0.00924 -0.01004 2.10704 A36 2.01633 -0.00051 0.00000 -0.00521 -0.00605 2.01028 D1 3.09543 -0.00063 0.00000 -0.00709 -0.00715 3.08828 D2 0.12409 0.00234 0.00000 0.03234 0.03230 0.15640 D3 -0.41309 -0.00671 0.00000 -0.07342 -0.07331 -0.48639 D4 2.89877 -0.00374 0.00000 -0.03399 -0.03386 2.86491 D5 1.10967 0.00104 0.00000 0.01407 0.01461 1.12428 D6 -1.86167 0.00401 0.00000 0.05350 0.05406 -1.80760 D7 1.61493 -0.00054 0.00000 -0.00197 -0.00262 1.61231 D8 -1.35641 0.00243 0.00000 0.03746 0.03683 -1.31957 D9 -2.95550 -0.00120 0.00000 -0.02069 -0.02059 -2.97609 D10 1.12191 0.00056 0.00000 -0.00328 -0.00283 1.11909 D11 -0.76298 -0.00253 0.00000 -0.03409 -0.03441 -0.79740 D12 -2.96875 -0.00077 0.00000 -0.01667 -0.01665 -2.98541 D13 -3.13143 0.00025 0.00000 -0.00223 -0.00212 -3.13355 D14 0.35910 0.00550 0.00000 0.07472 0.07452 0.43363 D15 -1.67053 0.00153 0.00000 0.00722 0.00734 -1.66320 D16 -0.16001 -0.00273 0.00000 -0.04155 -0.04144 -0.20144 D17 -2.95266 0.00253 0.00000 0.03539 0.03520 -2.91746 D18 1.30089 -0.00144 0.00000 -0.03211 -0.03198 1.26891 D19 -1.73462 -0.00277 0.00000 -0.04220 -0.04182 -1.77644 D20 1.74057 0.00220 0.00000 0.03090 0.03081 1.77137 D21 0.00126 0.00015 0.00000 0.00079 0.00090 0.00216 D22 2.11584 -0.00010 0.00000 0.00118 0.00130 2.11714 D23 -2.05384 -0.00054 0.00000 -0.00515 -0.00548 -2.05932 D24 -0.00262 -0.00031 0.00000 -0.00169 -0.00196 -0.00458 D25 -2.05809 -0.00031 0.00000 -0.00409 -0.00422 -2.06231 D26 -0.00256 -0.00031 0.00000 -0.00167 -0.00193 -0.00450 D27 2.11896 -0.00007 0.00000 -0.00052 -0.00010 2.11886 D28 0.00122 0.00014 0.00000 0.00077 0.00088 0.00210 D29 1.75308 0.00140 0.00000 0.02487 0.02487 1.77795 D30 -1.71372 -0.00355 0.00000 -0.05002 -0.04949 -1.76321 D31 -1.63120 0.00028 0.00000 -0.00308 -0.00305 -1.63424 D32 1.35219 -0.00251 0.00000 -0.04181 -0.04178 1.31041 D33 -3.13117 0.00021 0.00000 -0.00268 -0.00258 -3.13375 D34 -0.14778 -0.00259 0.00000 -0.04141 -0.04132 -0.18910 D35 0.35025 0.00543 0.00000 0.07619 0.07594 0.42619 D36 -2.94955 0.00263 0.00000 0.03746 0.03721 -2.91235 D37 1.08602 0.00146 0.00000 0.01916 0.01952 1.10555 D38 1.58864 -0.00021 0.00000 0.00236 0.00181 1.59045 D39 3.09377 -0.00071 0.00000 -0.00591 -0.00595 3.08782 D40 -0.40959 -0.00661 0.00000 -0.07329 -0.07326 -0.48285 D41 -1.89697 0.00424 0.00000 0.05799 0.05837 -1.83860 D42 -1.39435 0.00256 0.00000 0.04119 0.04066 -1.35370 D43 0.11078 0.00206 0.00000 0.03292 0.03290 0.14367 D44 2.89060 -0.00383 0.00000 -0.03445 -0.03441 2.85618 Item Value Threshold Converged? Maximum Force 0.017934 0.000450 NO RMS Force 0.003597 0.000300 NO Maximum Displacement 0.104912 0.001800 NO RMS Displacement 0.028047 0.001200 NO Predicted change in Energy=-1.143559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402998 1.122822 0.848826 2 1 0 0.906350 1.807114 1.505905 3 1 0 -0.637093 1.004263 1.030555 4 6 0 0.936460 0.852137 -0.396070 5 6 0 0.358397 -0.069475 -1.254047 6 1 0 1.921093 1.219658 -0.625435 7 1 0 0.797879 -0.266693 -2.214081 8 1 0 -0.678490 -0.292347 -1.168624 9 6 0 0.810168 -1.785451 -0.290485 10 1 0 0.438338 -2.519993 -0.980357 11 1 0 1.839620 -1.538730 -0.394246 12 6 0 0.162489 -1.570512 0.915913 13 6 0 0.601924 -0.629812 1.826949 14 1 0 -0.803801 -2.019232 1.064066 15 1 0 0.043080 -0.459528 2.728169 16 1 0 1.626972 -0.355886 1.872337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.062484 1.803537 0.000000 4 C 1.381165 2.128473 2.129430 0.000000 5 C 2.417775 3.382185 2.713544 1.385514 0.000000 6 H 2.118356 2.432575 3.054998 1.075724 2.121093 7 H 3.386455 4.260368 3.768573 2.139193 1.074107 8 H 2.691175 3.751341 2.553292 2.124793 1.064003 9 C 3.149899 4.017809 3.409137 2.642720 2.019188 10 H 4.076428 5.012424 4.197703 3.458436 2.467050 11 H 3.270011 3.959324 3.825047 2.555768 2.256544 12 C 2.704883 3.508530 2.698508 2.861741 2.645792 13 C 2.016934 2.476763 2.199911 2.692564 3.140990 14 H 3.372714 4.214353 3.028274 3.661320 3.244365 15 H 2.483003 2.716032 2.342480 3.504206 4.013677 16 H 2.175377 2.309143 2.772111 2.661165 3.386088 6 7 8 9 10 6 H 0.000000 7 H 2.448396 0.000000 8 H 3.055985 1.809228 0.000000 9 C 3.221339 2.450918 2.283985 0.000000 10 H 4.038505 2.593976 2.499031 1.074120 0.000000 11 H 2.769259 2.452571 2.914449 1.063677 1.808313 12 C 3.640535 3.449714 2.585778 1.386031 2.138562 13 C 3.342893 4.062041 3.275179 2.421238 3.388291 14 H 4.557398 4.047595 2.825374 2.119990 2.444041 15 H 4.194432 5.003273 3.966561 3.385079 4.260858 16 H 2.967780 4.170631 3.816626 2.718202 3.772807 11 12 13 14 15 11 H 0.000000 12 C 2.128449 0.000000 13 C 2.700321 1.381306 0.000000 14 H 3.056998 1.075647 2.118618 0.000000 15 H 3.760546 2.129041 1.074011 2.432925 0.000000 16 H 2.565490 2.129501 1.061988 3.054289 1.803303 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 1.048291 -1.167110 0.207956 2 1 0 1.426740 -2.038259 -0.293292 3 1 0 0.753362 -1.318989 1.217323 4 6 0 1.405114 0.089456 -0.240748 5 6 0 0.894195 1.242512 0.332902 6 1 0 1.937485 0.171871 -1.171861 7 1 0 1.182637 2.207571 -0.040149 8 1 0 0.548329 1.223150 1.338936 9 6 0 -1.011843 1.154690 -0.327727 10 1 0 -1.407038 2.082653 0.041650 11 1 0 -0.637453 1.179660 -1.323025 12 6 0 -1.413772 -0.047291 0.233322 13 6 0 -0.923542 -1.261847 -0.205468 14 1 0 -1.981398 -0.020325 1.146607 15 1 0 -1.223026 -2.167041 0.288932 16 1 0 -0.590294 -1.382750 -1.206541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6251706 4.0841349 2.4737658 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 232.8939105545 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) = -231.606783292 A.U. after 13 cycles Convg = 0.1906D-08 -V/T = 2.0009 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 -0.007453165 -0.002045418 -0.002729421 2 1 -0.000539343 0.000718080 0.000194424 3 1 -0.009667866 0.012870341 -0.006188224 4 6 -0.005068076 0.015029014 -0.006628470 5 6 0.000180242 -0.008715811 0.005732931 6 1 0.001404388 -0.002908841 0.001497327 7 1 -0.000929832 0.002159335 -0.001099322 8 1 -0.008276643 0.008361612 -0.007124883 9 6 -0.000712356 0.010721261 -0.004178015 10 1 0.000683026 -0.001541870 0.000928940 11 1 0.009107593 -0.011599819 0.004867832 12 6 0.004748236 -0.012800536 0.009160496 13 6 0.007513440 -0.000268811 -0.002438802 14 1 -0.001721865 0.003142215 -0.001865597 15 1 0.000445492 -0.000227564 0.000668416 16 1 0.010286730 -0.012893189 0.009202366 ------------------------------------------------------------------- Cartesian Forces: Max 0.015029014 RMS 0.006555435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012590304 RMS 0.002606309 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06545 0.01090 0.01119 0.01475 0.01568 Eigenvalues --- 0.01874 0.01891 0.01989 0.02726 0.03083 Eigenvalues --- 0.03181 0.03412 0.03814 0.04687 0.04862 Eigenvalues --- 0.06044 0.06435 0.08020 0.08247 0.08564 Eigenvalues --- 0.08729 0.10749 0.11014 0.11864 0.14692 Eigenvalues --- 0.14940 0.16764 0.17076 0.28976 0.29673 Eigenvalues --- 0.31474 0.34711 0.37895 0.38414 0.39089 Eigenvalues --- 0.39973 0.40121 0.40194 0.40396 0.42411 Eigenvalues --- 0.49850 0.53675 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.32417 -0.24610 0.24560 0.24269 -0.24202 A6 R7 R15 D30 A33 1 -0.18981 0.17232 0.17200 -0.16735 -0.16663 RFO step: Lambda0=3.963108443D-08 Lambda=-1.59628139D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.03010777 RMS(Int)= 0.00092165 Iteration 2 RMS(Cart)= 0.00071423 RMS(Int)= 0.00044109 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00044109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00032 0.00000 0.00136 0.00136 2.03083 R2 2.00780 0.00099 0.00000 0.00785 0.00823 2.01603 R3 2.61002 0.00043 0.00000 0.00528 0.00537 2.61540 R4 3.81145 0.00268 0.00000 -0.00567 -0.00584 3.80561 R5 4.11087 0.01259 0.00000 0.16436 0.16411 4.27498 R6 4.15723 0.01135 0.00000 0.14909 0.14910 4.30633 R7 2.61824 0.00109 0.00000 0.00444 0.00435 2.62259 R8 2.03282 -0.00003 0.00000 -0.00032 -0.00032 2.03250 R9 2.02977 0.00021 0.00000 0.00138 0.00138 2.03114 R10 2.01067 0.00113 0.00000 0.00817 0.00800 2.01867 R11 4.26425 0.00804 0.00000 0.09010 0.09007 4.35432 R12 4.31611 0.00693 0.00000 0.07242 0.07248 4.38859 R13 2.02979 0.00022 0.00000 0.00128 0.00128 2.03108 R14 2.01006 0.00107 0.00000 0.00839 0.00838 2.01844 R15 2.61922 0.00122 0.00000 0.00389 0.00378 2.62300 R16 2.61029 0.00044 0.00000 0.00507 0.00515 2.61544 R17 2.03268 -0.00002 0.00000 -0.00032 -0.00032 2.03236 R18 2.02959 0.00029 0.00000 0.00137 0.00137 2.03096 R19 2.00687 0.00105 0.00000 0.00823 0.00881 2.01568 A1 2.01005 -0.00029 0.00000 -0.00687 -0.00777 2.00227 A2 2.08899 -0.00072 0.00000 -0.00626 -0.00667 2.08232 A3 1.78313 -0.00079 0.00000 -0.01261 -0.01286 1.77027 A4 1.45206 0.00018 0.00000 0.00622 0.00645 1.45851 A5 2.10644 -0.00058 0.00000 -0.01254 -0.01343 2.09301 A6 1.97628 0.00376 0.00000 0.07193 0.07138 2.04766 A7 1.80155 0.00014 0.00000 -0.00481 -0.00536 1.79619 A8 1.64440 -0.00025 0.00000 -0.01644 -0.01593 1.62847 A9 2.12630 -0.00080 0.00000 -0.01194 -0.01261 2.11369 A10 2.07004 0.00013 0.00000 0.00155 0.00133 2.07137 A11 2.06816 0.00022 0.00000 0.00146 0.00122 2.06938 A12 2.10007 -0.00025 0.00000 -0.00642 -0.00699 2.09308 A13 2.09001 -0.00079 0.00000 -0.01314 -0.01447 2.07554 A14 1.49401 0.00100 0.00000 0.01789 0.01790 1.51191 A15 2.01754 -0.00050 0.00000 -0.00899 -0.00983 2.00771 A16 1.52321 0.00038 0.00000 0.00260 0.00268 1.52589 A17 2.06316 0.00232 0.00000 0.04770 0.04785 2.11101 A18 1.08448 -0.00244 0.00000 -0.04909 -0.04944 1.03504 A19 1.54528 -0.00034 0.00000 -0.00561 -0.00560 1.53969 A20 2.02826 0.00306 0.00000 0.05825 0.05865 2.08691 A21 1.49944 0.00099 0.00000 0.01868 0.01858 1.51802 A22 2.01640 -0.00044 0.00000 -0.00840 -0.00921 2.00719 A23 2.09823 -0.00023 0.00000 -0.00495 -0.00554 2.09269 A24 2.09577 -0.00085 0.00000 -0.01575 -0.01733 2.07844 A25 1.10728 -0.00294 0.00000 -0.05691 -0.05716 1.05012 A26 2.13060 -0.00069 0.00000 -0.01355 -0.01425 2.11635 A27 2.06573 0.00029 0.00000 0.00300 0.00275 2.06848 A28 2.07036 0.00000 0.00000 0.00210 0.00190 2.07226 A29 1.81373 -0.00065 0.00000 -0.01021 -0.01079 1.80294 A30 1.79040 -0.00064 0.00000 -0.01222 -0.01242 1.77798 A31 1.65883 -0.00106 0.00000 -0.02242 -0.02192 1.63691 A32 1.46353 0.00024 0.00000 0.00565 0.00577 1.46930 A33 1.94712 0.00445 0.00000 0.08003 0.07963 2.02675 A34 2.08964 -0.00067 0.00000 -0.00691 -0.00741 2.08223 A35 2.10704 -0.00050 0.00000 -0.01176 -0.01268 2.09437 A36 2.01028 -0.00036 0.00000 -0.00736 -0.00830 2.00198 D1 3.08828 -0.00056 0.00000 -0.00575 -0.00585 3.08243 D2 0.15640 0.00189 0.00000 0.04349 0.04340 0.19980 D3 -0.48639 -0.00483 0.00000 -0.07529 -0.07517 -0.56156 D4 2.86491 -0.00237 0.00000 -0.02606 -0.02591 2.83900 D5 1.12428 0.00069 0.00000 0.01654 0.01710 1.14138 D6 -1.80760 0.00314 0.00000 0.06578 0.06635 -1.74125 D7 1.61231 -0.00060 0.00000 -0.00348 -0.00423 1.60808 D8 -1.31957 0.00185 0.00000 0.04575 0.04503 -1.27455 D9 -2.97609 -0.00120 0.00000 -0.03073 -0.03071 -3.00679 D10 1.11909 0.00014 0.00000 -0.01272 -0.01224 1.10685 D11 -0.79740 -0.00229 0.00000 -0.04524 -0.04575 -0.84315 D12 -2.98541 -0.00095 0.00000 -0.02723 -0.02728 -3.01269 D13 -3.13355 0.00006 0.00000 -0.00093 -0.00077 -3.13431 D14 0.43363 0.00428 0.00000 0.07762 0.07734 0.51096 D15 -1.66320 0.00113 0.00000 0.01363 0.01375 -1.64944 D16 -0.20144 -0.00240 0.00000 -0.05010 -0.04995 -0.25140 D17 -2.91746 0.00182 0.00000 0.02844 0.02815 -2.88931 D18 1.26891 -0.00133 0.00000 -0.03554 -0.03543 1.23347 D19 -1.77644 -0.00222 0.00000 -0.04259 -0.04211 -1.81855 D20 1.77137 0.00175 0.00000 0.03171 0.03156 1.80293 D21 0.00216 0.00019 0.00000 0.00571 0.00579 0.00795 D22 2.11714 -0.00020 0.00000 -0.00560 -0.00546 2.11168 D23 -2.05932 -0.00059 0.00000 -0.01418 -0.01446 -2.07378 D24 -0.00458 -0.00042 0.00000 -0.01219 -0.01255 -0.01713 D25 -2.06231 -0.00044 0.00000 -0.01288 -0.01304 -2.07535 D26 -0.00450 -0.00041 0.00000 -0.01199 -0.01241 -0.01691 D27 2.11886 -0.00017 0.00000 -0.00711 -0.00669 2.11217 D28 0.00210 0.00019 0.00000 0.00556 0.00567 0.00777 D29 1.77795 0.00130 0.00000 0.02780 0.02772 1.80568 D30 -1.76321 -0.00269 0.00000 -0.04924 -0.04860 -1.81181 D31 -1.63424 0.00028 0.00000 0.00315 0.00321 -1.63104 D32 1.31041 -0.00210 0.00000 -0.04643 -0.04640 1.26400 D33 -3.13375 0.00007 0.00000 -0.00188 -0.00172 -3.13547 D34 -0.18910 -0.00231 0.00000 -0.05146 -0.05133 -0.24043 D35 0.42619 0.00430 0.00000 0.07972 0.07940 0.50559 D36 -2.91235 0.00192 0.00000 0.03015 0.02979 -2.88255 D37 1.10555 0.00102 0.00000 0.02233 0.02274 1.12829 D38 1.59045 -0.00026 0.00000 0.00234 0.00168 1.59213 D39 3.08782 -0.00061 0.00000 -0.00417 -0.00426 3.08356 D40 -0.48285 -0.00480 0.00000 -0.07553 -0.07550 -0.55836 D41 -1.83860 0.00338 0.00000 0.07194 0.07237 -1.76623 D42 -1.35370 0.00210 0.00000 0.05195 0.05131 -1.30239 D43 0.14367 0.00175 0.00000 0.04545 0.04537 0.18904 D44 2.85618 -0.00244 0.00000 -0.02592 -0.02587 2.83031 Item Value Threshold Converged? Maximum Force 0.012590 0.000450 NO RMS Force 0.002606 0.000300 NO Maximum Displacement 0.106670 0.001800 NO RMS Displacement 0.030233 0.001200 NO Predicted change in Energy=-8.025850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371285 1.114797 0.847435 2 1 0 0.862734 1.805755 1.507715 3 1 0 -0.682958 1.034594 0.989861 4 6 0 0.921333 0.858508 -0.396447 5 6 0 0.356950 -0.078359 -1.250721 6 1 0 1.917487 1.207966 -0.602285 7 1 0 0.803745 -0.267204 -2.209878 8 1 0 -0.694962 -0.257068 -1.199001 9 6 0 0.811408 -1.775365 -0.294077 10 1 0 0.431660 -2.510098 -0.980483 11 1 0 1.859943 -1.586335 -0.369598 12 6 0 0.174670 -1.570232 0.922114 13 6 0 0.635321 -0.626644 1.823773 14 1 0 -0.808054 -1.983721 1.063317 15 1 0 0.087410 -0.455927 2.732459 16 1 0 1.678413 -0.412334 1.885191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074670 0.000000 3 H 1.066839 1.803337 0.000000 4 C 1.384008 2.127567 2.127582 0.000000 5 C 2.413728 3.378561 2.709295 1.387816 0.000000 6 H 2.121581 2.433506 3.054063 1.075552 2.123765 7 H 3.382914 4.256893 3.760757 2.137659 1.074835 8 H 2.684547 3.742722 2.541585 2.121558 1.068236 9 C 3.138438 4.009178 3.431835 2.638153 2.000382 10 H 4.060146 5.000353 4.205884 3.453749 2.447849 11 H 3.315627 4.003124 3.896632 2.618962 2.304204 12 C 2.693253 3.494803 2.743215 2.862671 2.641992 13 C 2.013844 2.463367 2.278811 2.686421 3.135382 14 H 3.322387 4.165231 3.021799 3.633174 3.215962 15 H 2.470035 2.686322 2.419042 3.494741 4.010104 16 H 2.262223 2.393269 2.910548 2.719206 3.419321 6 7 8 9 10 6 H 0.000000 7 H 2.449674 0.000000 8 H 3.054060 1.807788 0.000000 9 C 3.196665 2.438217 2.322340 0.000000 10 H 4.021780 2.584653 2.528472 1.074799 0.000000 11 H 2.804563 2.498457 2.997065 1.068111 1.807349 12 C 3.616571 3.450071 2.641929 1.388033 2.137584 13 C 3.300833 4.053135 3.323162 2.415751 3.384187 14 H 4.515492 4.032137 2.848194 2.123343 2.447668 15 H 4.151895 4.997544 4.013481 3.380090 4.257236 16 H 2.978266 4.189952 3.894774 2.712705 3.763920 11 12 13 14 15 11 H 0.000000 12 C 2.123423 0.000000 13 C 2.689160 1.384032 0.000000 14 H 3.054401 1.075480 2.122093 0.000000 15 H 3.747326 2.127590 1.074738 2.433525 0.000000 16 H 2.548589 2.128260 1.066650 3.054055 1.803068 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 1.005588 -1.195330 0.219315 2 1 0 1.349178 -2.084959 -0.276084 3 1 0 0.777885 -1.320494 1.254028 4 6 0 1.406201 0.041736 -0.254665 5 6 0 0.930024 1.215412 0.312586 6 1 0 1.895595 0.094342 -1.210979 7 1 0 1.248619 2.165989 -0.074933 8 1 0 0.657976 1.216608 1.345599 9 6 0 -0.970979 1.184487 -0.309314 10 1 0 -1.331351 2.121661 0.074131 11 1 0 -0.679050 1.199320 -1.336650 12 6 0 -1.411226 -0.007185 0.249915 13 6 0 -0.960117 -1.229477 -0.217041 14 1 0 -1.925780 0.027771 1.193668 15 1 0 -1.279891 -2.130585 0.273684 16 1 0 -0.710132 -1.347510 -1.247244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179843 4.0892789 2.4846206 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 232.7546718431 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) = -231.614649790 A.U. after 13 cycles Convg = 0.2251D-08 -V/T = 2.0012 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 -0.004261716 -0.000996406 -0.002280981 2 1 -0.000617419 0.000742244 0.000188452 3 1 -0.005552573 0.007053333 -0.003324347 4 6 -0.003069090 0.010857841 -0.003473725 5 6 -0.000326036 -0.006104378 0.003848343 6 1 0.001137192 -0.002412997 0.001287580 7 1 -0.000615103 0.001522196 -0.000736850 8 1 -0.004604139 0.004606082 -0.005045233 9 6 0.000286624 0.007381158 -0.003109401 10 1 0.000448592 -0.001153008 0.000742011 11 1 0.005021954 -0.007543485 0.002144585 12 6 0.002807806 -0.008609434 0.007359191 13 6 0.004457581 -0.000774583 -0.001776749 14 1 -0.001389434 0.002722752 -0.001550819 15 1 0.000508341 -0.000090505 0.000659059 16 1 0.005767422 -0.007200810 0.005068885 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857841 RMS 0.004144479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007313148 RMS 0.001575777 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06473 0.01071 0.01104 0.01462 0.01550 Eigenvalues --- 0.01868 0.01902 0.02136 0.02748 0.03128 Eigenvalues --- 0.03201 0.03429 0.03809 0.04640 0.04820 Eigenvalues --- 0.05906 0.06361 0.07980 0.08043 0.08502 Eigenvalues --- 0.08610 0.10597 0.10861 0.11749 0.14480 Eigenvalues --- 0.14740 0.16642 0.16902 0.28405 0.29191 Eigenvalues --- 0.31127 0.34589 0.37786 0.38396 0.39085 Eigenvalues --- 0.39971 0.40121 0.40192 0.40392 0.42364 Eigenvalues --- 0.49825 0.53692 Eigenvectors required to have negative eigenvalues: R4 A25 A17 A20 A18 1 0.32355 -0.24935 0.24831 0.24715 -0.24550 A6 R7 R15 D30 A33 1 -0.18135 0.17235 0.17211 -0.17207 -0.15752 RFO step: Lambda0=2.634237915D-05 Lambda=-7.16532450D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.03556720 RMS(Int)= 0.00104199 Iteration 2 RMS(Cart)= 0.00093972 RMS(Int)= 0.00047249 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00047249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 0.00031 0.00000 0.00176 0.00176 2.03259 R2 2.01603 0.00072 0.00000 0.00932 0.00972 2.02575 R3 2.61540 -0.00003 0.00000 0.00740 0.00751 2.62291 R4 3.80561 0.00204 0.00000 -0.00358 -0.00368 3.80193 R5 4.27498 0.00731 0.00000 0.16804 0.16770 4.44268 R6 4.30633 0.00659 0.00000 0.15037 0.15035 4.45668 R7 2.62259 0.00183 0.00000 0.00366 0.00353 2.62612 R8 2.03250 0.00002 0.00000 -0.00003 -0.00003 2.03247 R9 2.03114 0.00013 0.00000 0.00171 0.00171 2.03286 R10 2.01867 0.00062 0.00000 0.00942 0.00921 2.02789 R11 4.35432 0.00474 0.00000 0.09058 0.09056 4.44487 R12 4.38859 0.00406 0.00000 0.07038 0.07051 4.45909 R13 2.03108 0.00016 0.00000 0.00173 0.00173 2.03280 R14 2.01844 0.00050 0.00000 0.00969 0.00965 2.02809 R15 2.62300 0.00190 0.00000 0.00328 0.00316 2.62616 R16 2.61544 0.00005 0.00000 0.00741 0.00753 2.62297 R17 2.03236 0.00002 0.00000 -0.00006 -0.00006 2.03230 R18 2.03096 0.00028 0.00000 0.00179 0.00179 2.03275 R19 2.01568 0.00069 0.00000 0.00971 0.01037 2.02604 A1 2.00227 -0.00023 0.00000 -0.01002 -0.01088 1.99140 A2 2.08232 -0.00049 0.00000 -0.00634 -0.00680 2.07553 A3 1.77027 -0.00038 0.00000 -0.01306 -0.01318 1.75709 A4 1.45851 0.00029 0.00000 0.01236 0.01256 1.47107 A5 2.09301 -0.00029 0.00000 -0.01304 -0.01382 2.07920 A6 2.04766 0.00190 0.00000 0.07141 0.07076 2.11842 A7 1.79619 0.00009 0.00000 -0.00687 -0.00779 1.78840 A8 1.62847 -0.00019 0.00000 -0.02237 -0.02183 1.60664 A9 2.11369 -0.00052 0.00000 -0.01225 -0.01307 2.10062 A10 2.07137 0.00001 0.00000 -0.00144 -0.00196 2.06941 A11 2.06938 0.00013 0.00000 -0.00070 -0.00129 2.06809 A12 2.09308 -0.00015 0.00000 -0.00870 -0.00918 2.08390 A13 2.07554 -0.00061 0.00000 -0.01083 -0.01204 2.06351 A14 1.51191 0.00084 0.00000 0.02941 0.02903 1.54093 A15 2.00771 -0.00042 0.00000 -0.01157 -0.01213 1.99559 A16 1.52589 0.00019 0.00000 -0.00283 -0.00244 1.52345 A17 2.11101 0.00138 0.00000 0.03515 0.03519 2.14620 A18 1.03504 -0.00149 0.00000 -0.03768 -0.03817 0.99687 A19 1.53969 -0.00020 0.00000 -0.01102 -0.01072 1.52896 A20 2.08691 0.00190 0.00000 0.04854 0.04879 2.13570 A21 1.51802 0.00070 0.00000 0.02807 0.02760 1.54562 A22 2.00719 -0.00040 0.00000 -0.01153 -0.01212 1.99507 A23 2.09269 -0.00018 0.00000 -0.00745 -0.00794 2.08474 A24 2.07844 -0.00060 0.00000 -0.01345 -0.01489 2.06355 A25 1.05012 -0.00180 0.00000 -0.04654 -0.04695 1.00317 A26 2.11635 -0.00048 0.00000 -0.01470 -0.01558 2.10078 A27 2.06848 0.00022 0.00000 0.00095 0.00027 2.06875 A28 2.07226 -0.00011 0.00000 -0.00065 -0.00122 2.07105 A29 1.80294 -0.00029 0.00000 -0.01143 -0.01234 1.79060 A30 1.77798 -0.00042 0.00000 -0.01455 -0.01467 1.76331 A31 1.63691 -0.00058 0.00000 -0.02765 -0.02720 1.60971 A32 1.46930 0.00017 0.00000 0.00933 0.00946 1.47876 A33 2.02675 0.00237 0.00000 0.08196 0.08154 2.10829 A34 2.08223 -0.00043 0.00000 -0.00679 -0.00736 2.07488 A35 2.09437 -0.00030 0.00000 -0.01299 -0.01383 2.08053 A36 2.00198 -0.00025 0.00000 -0.01062 -0.01153 1.99045 D1 3.08243 -0.00035 0.00000 -0.00014 -0.00034 3.08208 D2 0.19980 0.00136 0.00000 0.06351 0.06335 0.26315 D3 -0.56156 -0.00266 0.00000 -0.06807 -0.06799 -0.62954 D4 2.83900 -0.00095 0.00000 -0.00442 -0.00429 2.83471 D5 1.14138 0.00029 0.00000 0.02370 0.02419 1.16557 D6 -1.74125 0.00200 0.00000 0.08735 0.08789 -1.65336 D7 1.60808 -0.00058 0.00000 -0.00179 -0.00265 1.60543 D8 -1.27455 0.00113 0.00000 0.06185 0.06105 -1.21350 D9 -3.00679 -0.00096 0.00000 -0.04637 -0.04645 -3.05324 D10 1.10685 -0.00018 0.00000 -0.02783 -0.02740 1.07944 D11 -0.84315 -0.00163 0.00000 -0.06147 -0.06214 -0.90528 D12 -3.01269 -0.00085 0.00000 -0.04293 -0.04309 -3.05578 D13 -3.13431 -0.00002 0.00000 0.00393 0.00417 -3.13014 D14 0.51096 0.00269 0.00000 0.07539 0.07509 0.58606 D15 -1.64944 0.00071 0.00000 0.01874 0.01886 -1.63058 D16 -0.25140 -0.00174 0.00000 -0.05975 -0.05957 -0.31097 D17 -2.88931 0.00096 0.00000 0.01171 0.01135 -2.87795 D18 1.23347 -0.00101 0.00000 -0.04494 -0.04488 1.18859 D19 -1.81855 -0.00142 0.00000 -0.03947 -0.03904 -1.85759 D20 1.80293 0.00108 0.00000 0.02781 0.02758 1.83051 D21 0.00795 0.00028 0.00000 0.01825 0.01817 0.02612 D22 2.11168 -0.00036 0.00000 -0.02224 -0.02209 2.08959 D23 -2.07378 -0.00060 0.00000 -0.03326 -0.03341 -2.10719 D24 -0.01713 -0.00062 0.00000 -0.03961 -0.04008 -0.05722 D25 -2.07535 -0.00053 0.00000 -0.03162 -0.03175 -2.10710 D26 -0.01691 -0.00061 0.00000 -0.03921 -0.03997 -0.05688 D27 2.11217 -0.00032 0.00000 -0.02314 -0.02272 2.08945 D28 0.00777 0.00028 0.00000 0.01793 0.01806 0.02583 D29 1.80568 0.00090 0.00000 0.02523 0.02505 1.83073 D30 -1.81181 -0.00161 0.00000 -0.04521 -0.04464 -1.85645 D31 -1.63104 0.00025 0.00000 0.00717 0.00726 -1.62378 D32 1.26400 -0.00150 0.00000 -0.05970 -0.05970 1.20431 D33 -3.13547 0.00006 0.00000 0.00297 0.00319 -3.13228 D34 -0.24043 -0.00170 0.00000 -0.06391 -0.06376 -0.30419 D35 0.50559 0.00276 0.00000 0.07813 0.07781 0.58341 D36 -2.88255 0.00101 0.00000 0.01125 0.01086 -2.87169 D37 1.12829 0.00052 0.00000 0.03099 0.03139 1.15967 D38 1.59213 -0.00029 0.00000 0.00647 0.00571 1.59784 D39 3.08356 -0.00042 0.00000 0.00160 0.00142 3.08498 D40 -0.55836 -0.00267 0.00000 -0.06910 -0.06909 -0.62745 D41 -1.76623 0.00223 0.00000 0.09780 0.09823 -1.66801 D42 -1.30239 0.00142 0.00000 0.07327 0.07255 -1.22984 D43 0.18904 0.00129 0.00000 0.06841 0.06826 0.25730 D44 2.83031 -0.00096 0.00000 -0.00230 -0.00225 2.82806 Item Value Threshold Converged? Maximum Force 0.007313 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.117747 0.001800 NO RMS Displacement 0.035697 0.001200 NO Predicted change in Energy=-4.149415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330616 1.104913 0.846527 2 1 0 0.801225 1.806503 1.512275 3 1 0 -0.735333 1.053042 0.947538 4 6 0 0.903806 0.870072 -0.395568 5 6 0 0.361419 -0.081620 -1.250739 6 1 0 1.914661 1.195802 -0.565415 7 1 0 0.824371 -0.258629 -2.205498 8 1 0 -0.702023 -0.225058 -1.241495 9 6 0 0.807641 -1.772088 -0.295154 10 1 0 0.410720 -2.506082 -0.974025 11 1 0 1.871793 -1.645831 -0.353796 12 6 0 0.188529 -1.571734 0.932787 13 6 0 0.678007 -0.621912 1.818699 14 1 0 -0.815379 -1.933337 1.066959 15 1 0 0.149719 -0.449458 2.739717 16 1 0 1.736610 -0.466250 1.886560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075603 0.000000 3 H 1.071981 1.802121 0.000000 4 C 1.387984 2.127744 2.127015 0.000000 5 C 2.409841 3.375305 2.706057 1.389683 0.000000 6 H 2.123921 2.435056 3.054813 1.075535 2.124626 7 H 3.379038 4.252898 3.754304 2.134507 1.075742 8 H 2.682351 3.737680 2.535058 2.119809 1.073112 9 C 3.131793 4.009135 3.450568 2.645816 1.992471 10 H 4.044763 4.993253 4.203951 3.460659 2.440700 11 H 3.373810 4.067794 3.971712 2.696017 2.352125 12 C 2.681803 3.481909 2.782658 2.870290 2.649173 13 C 2.011895 2.450771 2.358373 2.679548 3.132665 14 H 3.254667 4.098550 2.989837 3.599122 3.191462 15 H 2.456208 2.649610 2.500546 3.484224 4.012962 16 H 2.350966 2.486050 3.049675 2.772621 3.446990 6 7 8 9 10 6 H 0.000000 7 H 2.448259 0.000000 8 H 3.053353 1.805632 0.000000 9 C 3.179136 2.437263 2.359650 0.000000 10 H 4.016559 2.595896 2.552020 1.075713 0.000000 11 H 2.849824 2.539728 3.071015 1.073219 1.805395 12 C 3.589345 3.460834 2.708158 1.389705 2.135019 13 C 3.243054 4.043211 3.380350 2.409997 3.379474 14 H 4.461981 4.025220 2.874026 2.124982 2.448871 15 H 4.092163 4.994669 4.077484 3.375301 4.253199 16 H 2.967541 4.197645 3.973643 2.707042 3.755243 11 12 13 14 15 11 H 0.000000 12 C 2.119944 0.000000 13 C 2.682027 1.388017 0.000000 14 H 3.053210 1.075449 2.124888 0.000000 15 H 3.737201 2.127442 1.075687 2.435453 0.000000 16 H 2.535524 2.127988 1.072137 3.055608 1.801772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971569 -1.213247 0.236759 2 1 0 1.287942 -2.121443 -0.244914 3 1 0 0.809646 -1.310899 1.291931 4 6 0 1.408693 0.002723 -0.270034 5 6 0 0.962276 1.196098 0.284749 6 1 0 1.839179 0.024368 -1.255422 7 1 0 1.302748 2.129793 -0.126971 8 1 0 0.765488 1.223332 1.339312 9 6 0 -0.947403 1.206454 -0.283547 10 1 0 -1.280933 2.144381 0.124142 11 1 0 -0.741459 1.230695 -1.336541 12 6 0 -1.410572 0.018199 0.268545 13 6 0 -0.984116 -1.202782 -0.235371 14 1 0 -1.854473 0.045435 1.247729 15 1 0 -1.316251 -2.107001 0.243354 16 1 0 -0.814567 -1.303333 -1.289230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100084 4.0775183 2.4891329 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 232.4335964384 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) = -231.618676780 A.U. after 12 cycles Convg = 0.8031D-08 -V/T = 2.0015 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 -0.000485916 0.001166504 -0.002066286 2 1 -0.000492154 0.000555260 0.000092278 3 1 -0.001517217 0.001318316 -0.000588751 4 6 -0.001181389 0.004834060 0.000172959 5 6 -0.001317720 -0.002201975 0.001033044 6 1 0.000546213 -0.001148173 0.000667347 7 1 -0.000221451 0.000414329 -0.000138917 8 1 -0.000915095 0.001153796 -0.002642518 9 6 0.001589422 0.002321886 -0.001392290 10 1 0.000096079 -0.000269934 0.000274189 11 1 0.000987384 -0.003220576 -0.000176744 12 6 0.001183075 -0.002602514 0.004160413 13 6 0.000633776 -0.002252905 -0.000065848 14 1 -0.000689544 0.001478544 -0.000732480 15 1 0.000380906 0.000031725 0.000419447 16 1 0.001403631 -0.001578343 0.000984159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834060 RMS 0.001554673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002145383 RMS 0.000615191 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06366 0.01011 0.01098 0.01431 0.01527 Eigenvalues --- 0.01843 0.01889 0.02229 0.02769 0.03130 Eigenvalues --- 0.03298 0.03453 0.03783 0.04583 0.04774 Eigenvalues --- 0.05775 0.06272 0.07832 0.07945 0.08421 Eigenvalues --- 0.08505 0.10407 0.10703 0.11614 0.14135 Eigenvalues --- 0.14428 0.16491 0.16710 0.27796 0.28709 Eigenvalues --- 0.30756 0.34409 0.37658 0.38373 0.39082 Eigenvalues --- 0.39969 0.40120 0.40191 0.40385 0.42304 Eigenvalues --- 0.49791 0.53669 Eigenvectors required to have negative eigenvalues: R4 A25 A20 A17 A18 1 0.32269 -0.25308 0.25276 0.25112 -0.24900 D30 R7 R15 A6 D19 1 -0.17956 0.17242 0.17217 -0.17099 -0.16204 RFO step: Lambda0=6.312018312D-05 Lambda=-1.09482027D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02575140 RMS(Int)= 0.00044886 Iteration 2 RMS(Cart)= 0.00050338 RMS(Int)= 0.00015202 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03259 0.00020 0.00000 0.00091 0.00091 2.03351 R2 2.02575 0.00030 0.00000 0.00436 0.00440 2.03015 R3 2.62291 -0.00060 0.00000 0.00425 0.00424 2.62715 R4 3.80193 0.00169 0.00000 0.00923 0.00906 3.81099 R5 4.44268 0.00215 0.00000 0.07663 0.07661 4.51929 R6 4.45668 0.00191 0.00000 0.06516 0.06523 4.52191 R7 2.62612 0.00208 0.00000 -0.00057 -0.00058 2.62554 R8 2.03247 0.00006 0.00000 0.00052 0.00052 2.03299 R9 2.03286 -0.00004 0.00000 0.00087 0.00087 2.03373 R10 2.02789 -0.00039 0.00000 0.00428 0.00427 2.03216 R11 4.44487 0.00176 0.00000 0.04668 0.04668 4.49155 R12 4.45909 0.00154 0.00000 0.03500 0.03502 4.49411 R13 2.03280 -0.00002 0.00000 0.00098 0.00098 2.03378 R14 2.02809 -0.00052 0.00000 0.00420 0.00422 2.03231 R15 2.62616 0.00208 0.00000 -0.00050 -0.00049 2.62567 R16 2.62297 -0.00059 0.00000 0.00451 0.00452 2.62750 R17 2.03230 0.00006 0.00000 0.00053 0.00053 2.03284 R18 2.03275 0.00018 0.00000 0.00095 0.00095 2.03371 R19 2.02604 0.00016 0.00000 0.00452 0.00464 2.03068 A1 1.99140 -0.00010 0.00000 -0.00555 -0.00564 1.98575 A2 2.07553 -0.00009 0.00000 -0.00075 -0.00078 2.07475 A3 1.75709 0.00005 0.00000 -0.00535 -0.00526 1.75183 A4 1.47107 0.00030 0.00000 0.01215 0.01224 1.48332 A5 2.07920 0.00005 0.00000 -0.00308 -0.00305 2.07614 A6 2.11842 -0.00005 0.00000 0.02588 0.02569 2.14411 A7 1.78840 0.00008 0.00000 -0.00818 -0.00865 1.77975 A8 1.60664 0.00000 0.00000 -0.01944 -0.01947 1.58718 A9 2.10062 -0.00005 0.00000 -0.00150 -0.00174 2.09888 A10 2.06941 -0.00015 0.00000 -0.00482 -0.00502 2.06439 A11 2.06809 0.00002 0.00000 -0.00407 -0.00427 2.06382 A12 2.08390 0.00010 0.00000 -0.00464 -0.00460 2.07930 A13 2.06351 -0.00026 0.00000 0.00506 0.00510 2.06860 A14 1.54093 0.00050 0.00000 0.02439 0.02403 1.56496 A15 1.99559 -0.00026 0.00000 -0.00606 -0.00612 1.98947 A16 1.52345 -0.00008 0.00000 -0.01617 -0.01593 1.50752 A17 2.14620 0.00038 0.00000 -0.00071 -0.00102 2.14517 A18 0.99687 -0.00046 0.00000 -0.00229 -0.00264 0.99423 A19 1.52896 -0.00017 0.00000 -0.02119 -0.02098 1.50798 A20 2.13570 0.00062 0.00000 0.00786 0.00752 2.14322 A21 1.54562 0.00028 0.00000 0.02191 0.02156 1.56717 A22 1.99507 -0.00026 0.00000 -0.00620 -0.00627 1.98880 A23 2.08474 0.00002 0.00000 -0.00436 -0.00431 2.08044 A24 2.06355 -0.00016 0.00000 0.00436 0.00438 2.06793 A25 1.00317 -0.00057 0.00000 -0.00745 -0.00780 0.99537 A26 2.10078 0.00009 0.00000 -0.00307 -0.00335 2.09742 A27 2.06875 0.00005 0.00000 -0.00373 -0.00402 2.06473 A28 2.07105 -0.00034 0.00000 -0.00499 -0.00528 2.06577 A29 1.79060 -0.00003 0.00000 -0.01068 -0.01113 1.77946 A30 1.76331 -0.00010 0.00000 -0.00835 -0.00829 1.75502 A31 1.60971 -0.00010 0.00000 -0.02266 -0.02272 1.58698 A32 1.47876 0.00010 0.00000 0.00796 0.00806 1.48682 A33 2.10829 0.00020 0.00000 0.03372 0.03361 2.14190 A34 2.07488 0.00001 0.00000 -0.00080 -0.00087 2.07401 A35 2.08053 -0.00003 0.00000 -0.00346 -0.00343 2.07710 A36 1.99045 -0.00007 0.00000 -0.00550 -0.00557 1.98488 D1 3.08208 -0.00004 0.00000 0.01049 0.01036 3.09244 D2 0.26315 0.00061 0.00000 0.04732 0.04726 0.31042 D3 -0.62954 -0.00034 0.00000 -0.00904 -0.00906 -0.63860 D4 2.83471 0.00031 0.00000 0.02779 0.02785 2.86256 D5 1.16557 -0.00011 0.00000 0.02281 0.02283 1.18840 D6 -1.65336 0.00054 0.00000 0.05963 0.05973 -1.59363 D7 1.60543 -0.00038 0.00000 0.00732 0.00709 1.61253 D8 -1.21350 0.00027 0.00000 0.04415 0.04400 -1.16950 D9 -3.05324 -0.00038 0.00000 -0.03771 -0.03770 -3.09094 D10 1.07944 -0.00033 0.00000 -0.02949 -0.02947 1.04997 D11 -0.90528 -0.00043 0.00000 -0.04361 -0.04366 -0.94894 D12 -3.05578 -0.00039 0.00000 -0.03539 -0.03543 -3.09122 D13 -3.13014 0.00004 0.00000 0.01301 0.01315 -3.11699 D14 0.58606 0.00091 0.00000 0.02543 0.02547 0.61153 D15 -1.63058 0.00023 0.00000 0.00857 0.00867 -1.62191 D16 -0.31097 -0.00064 0.00000 -0.02393 -0.02387 -0.33484 D17 -2.87795 0.00023 0.00000 -0.01151 -0.01156 -2.88951 D18 1.18859 -0.00045 0.00000 -0.02836 -0.02835 1.16024 D19 -1.85759 -0.00049 0.00000 -0.01139 -0.01131 -1.86890 D20 1.83051 0.00022 0.00000 0.00020 0.00015 1.83066 D21 0.02612 0.00029 0.00000 0.02705 0.02674 0.05285 D22 2.08959 -0.00048 0.00000 -0.03537 -0.03535 2.05423 D23 -2.10719 -0.00041 0.00000 -0.04078 -0.04091 -2.14810 D24 -0.05722 -0.00068 0.00000 -0.05982 -0.05979 -0.11700 D25 -2.10710 -0.00043 0.00000 -0.03974 -0.03989 -2.14700 D26 -0.05688 -0.00069 0.00000 -0.05975 -0.05999 -0.11687 D27 2.08945 -0.00044 0.00000 -0.03513 -0.03507 2.05438 D28 0.02583 0.00030 0.00000 0.02698 0.02691 0.05274 D29 1.83073 0.00025 0.00000 -0.00117 -0.00122 1.82951 D30 -1.85645 -0.00043 0.00000 -0.01364 -0.01356 -1.87002 D31 -1.62378 0.00013 0.00000 0.00143 0.00154 -1.62224 D32 1.20431 -0.00066 0.00000 -0.04157 -0.04155 1.16276 D33 -3.13228 0.00017 0.00000 0.01311 0.01325 -3.11903 D34 -0.30419 -0.00061 0.00000 -0.02989 -0.02984 -0.33403 D35 0.58341 0.00099 0.00000 0.02662 0.02666 0.61007 D36 -2.87169 0.00020 0.00000 -0.01639 -0.01643 -2.88812 D37 1.15967 -0.00001 0.00000 0.02806 0.02809 1.18776 D38 1.59784 -0.00021 0.00000 0.01369 0.01350 1.61134 D39 3.08498 -0.00015 0.00000 0.01032 0.01020 3.09518 D40 -0.62745 -0.00036 0.00000 -0.00988 -0.00991 -0.63736 D41 -1.66801 0.00070 0.00000 0.07089 0.07098 -1.59703 D42 -1.22984 0.00051 0.00000 0.05652 0.05640 -1.17344 D43 0.25730 0.00056 0.00000 0.05315 0.05310 0.31040 D44 2.82806 0.00035 0.00000 0.03296 0.03299 2.86104 Item Value Threshold Converged? Maximum Force 0.002145 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.091269 0.001800 NO RMS Displacement 0.025794 0.001200 NO Predicted change in Energy=-5.524688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302602 1.100831 0.846804 2 1 0 0.752927 1.812094 1.517082 3 1 0 -0.766857 1.043342 0.931000 4 6 0 0.893081 0.878778 -0.392050 5 6 0 0.369804 -0.075145 -1.256097 6 1 0 1.913757 1.188163 -0.533014 7 1 0 0.854746 -0.248341 -2.201107 8 1 0 -0.695817 -0.217837 -1.278898 9 6 0 0.800640 -1.780527 -0.291802 10 1 0 0.379989 -2.506370 -0.965953 11 1 0 1.869767 -1.687605 -0.362007 12 6 0 0.196944 -1.571580 0.942074 13 6 0 0.707511 -0.619786 1.817659 14 1 0 -0.822130 -1.890727 1.071812 15 1 0 0.197742 -0.445170 2.749234 16 1 0 1.771679 -0.481786 1.874639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076086 0.000000 3 H 1.074307 1.801171 0.000000 4 C 1.390227 2.129672 2.129069 0.000000 5 C 2.410317 3.376237 2.706733 1.389376 0.000000 6 H 2.123051 2.437152 3.057777 1.075811 2.121930 7 H 3.378593 4.252139 3.756080 2.131796 1.076202 8 H 2.693387 3.746596 2.545440 2.124537 1.075373 9 C 3.137943 4.022593 3.453480 2.662799 2.005944 10 H 4.037818 4.995365 4.184990 3.471578 2.448498 11 H 3.419445 4.126281 4.010202 2.746114 2.376828 12 C 2.676196 3.476924 2.786908 2.875543 2.664799 13 C 2.016689 2.450806 2.392890 2.676368 3.139850 14 H 3.203915 4.048451 2.937966 3.571414 3.183740 15 H 2.453642 2.630907 2.540098 3.479081 4.026065 16 H 2.391508 2.535268 3.108156 2.785848 3.454290 6 7 8 9 10 6 H 0.000000 7 H 2.442863 0.000000 8 H 3.056641 1.804341 0.000000 9 C 3.179675 2.448667 2.378180 0.000000 10 H 4.023612 2.617192 2.548073 1.076232 0.000000 11 H 2.881184 2.546377 3.095662 1.075451 1.804041 12 C 3.569246 3.473219 2.749974 1.389444 2.132581 13 C 3.201465 4.038581 3.423384 2.409527 3.378604 14 H 4.420419 4.027573 2.887967 2.122491 2.444707 15 H 4.047918 4.997627 4.132309 3.375583 4.252573 16 H 2.933549 4.184133 4.012854 2.706124 3.755623 11 12 13 14 15 11 H 0.000000 12 C 2.124246 0.000000 13 C 2.691100 1.390410 0.000000 14 H 3.056698 1.075732 2.124001 0.000000 15 H 3.744213 2.129467 1.076191 2.437934 0.000000 16 H 2.542873 2.130051 1.074590 3.059002 1.800982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962887 -1.216515 0.251886 2 1 0 1.273029 -2.135788 -0.213635 3 1 0 0.817578 -1.296074 1.313343 4 6 0 1.410363 -0.011514 -0.277708 5 6 0 0.981269 1.193700 0.264234 6 1 0 1.800000 -0.008852 -1.280477 7 1 0 1.321036 2.115899 -0.174308 8 1 0 0.814880 1.249337 1.325200 9 6 0 -0.953669 1.213914 -0.264367 10 1 0 -1.273072 2.144731 0.171336 11 1 0 -0.784494 1.263785 -1.325257 12 6 0 -1.410742 0.019289 0.278323 13 6 0 -0.989824 -1.195307 -0.251606 14 1 0 -1.803245 0.031258 1.279820 15 1 0 -1.322987 -2.107349 0.212473 16 1 0 -0.844430 -1.278353 -1.313071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968081 4.0546756 2.4825606 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 232.0323270903 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) = -231.619241403 A.U. after 11 cycles Convg = 0.6723D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001211629 0.000917340 -0.000950762 2 1 -0.000198071 0.000220600 -0.000058314 3 1 0.000117273 -0.000436098 -0.000027810 4 6 -0.000609352 0.000869231 0.001373754 5 6 -0.001691839 -0.000346529 -0.000249826 6 1 -0.000086348 0.000191886 -0.000035479 7 1 -0.000080777 -0.000156556 0.000234547 8 1 0.000733889 0.000647555 -0.001118893 9 6 0.001773344 -0.000124936 -0.000517882 10 1 -0.000008470 0.000282389 0.000075752 11 1 -0.000736036 -0.001379141 -0.000060413 12 6 0.000960026 0.000737439 0.001348078 13 6 -0.001275024 -0.001465362 0.000248130 14 1 0.000052295 -0.000025048 0.000165044 15 1 0.000144633 0.000042750 0.000051755 16 1 -0.000307173 0.000024481 -0.000477680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773344 RMS 0.000726978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001236627 RMS 0.000338704 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06258 0.00944 0.01101 0.01398 0.01518 Eigenvalues --- 0.01837 0.01888 0.02171 0.02775 0.03124 Eigenvalues --- 0.03355 0.03490 0.03755 0.04562 0.04760 Eigenvalues --- 0.05748 0.06229 0.07806 0.07916 0.08385 Eigenvalues --- 0.08469 0.10315 0.10634 0.11550 0.13904 Eigenvalues --- 0.14228 0.16418 0.16632 0.27552 0.28566 Eigenvalues --- 0.30616 0.34260 0.37545 0.38360 0.39080 Eigenvalues --- 0.39969 0.40119 0.40191 0.40381 0.42269 Eigenvalues --- 0.49770 0.53635 Eigenvectors required to have negative eigenvalues: R4 A20 A25 A17 A18 1 -0.32512 -0.25486 0.25385 -0.25056 0.24896 D30 R7 R15 D19 A6 1 0.18781 -0.17227 -0.17199 0.16903 0.16500 RFO step: Lambda0=2.177071912D-05 Lambda=-1.09297899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858571 RMS(Int)= 0.00005445 Iteration 2 RMS(Cart)= 0.00005679 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 0.00003 0.00000 -0.00019 -0.00019 2.03332 R2 2.03015 0.00000 0.00000 0.00107 0.00108 2.03122 R3 2.62715 -0.00097 0.00000 0.00092 0.00091 2.62806 R4 3.81099 0.00071 0.00000 -0.00141 -0.00144 3.80955 R5 4.51929 0.00002 0.00000 0.00425 0.00426 4.52355 R6 4.52191 0.00002 0.00000 0.00311 0.00313 4.52503 R7 2.62554 0.00107 0.00000 -0.00154 -0.00154 2.62400 R8 2.03299 -0.00002 0.00000 0.00006 0.00006 2.03305 R9 2.03373 -0.00022 0.00000 -0.00032 -0.00032 2.03340 R10 2.03216 -0.00117 0.00000 -0.00174 -0.00173 2.03044 R11 4.49155 0.00072 0.00000 0.01780 0.01780 4.50935 R12 4.49411 0.00070 0.00000 0.01711 0.01710 4.51121 R13 2.03378 -0.00023 0.00000 -0.00030 -0.00030 2.03348 R14 2.03231 -0.00124 0.00000 -0.00211 -0.00210 2.03021 R15 2.62567 0.00094 0.00000 -0.00158 -0.00157 2.62410 R16 2.62750 -0.00111 0.00000 0.00034 0.00033 2.62783 R17 2.03284 -0.00002 0.00000 0.00023 0.00023 2.03307 R18 2.03371 -0.00002 0.00000 -0.00034 -0.00034 2.03337 R19 2.03068 -0.00017 0.00000 0.00101 0.00101 2.03169 A1 1.98575 0.00014 0.00000 -0.00118 -0.00119 1.98456 A2 2.07475 0.00008 0.00000 0.00194 0.00194 2.07669 A3 1.75183 0.00013 0.00000 0.00359 0.00359 1.75542 A4 1.48332 0.00026 0.00000 0.00870 0.00871 1.49203 A5 2.07614 -0.00016 0.00000 -0.00390 -0.00390 2.07224 A6 2.14411 -0.00035 0.00000 0.00298 0.00295 2.14706 A7 1.77975 0.00011 0.00000 -0.00024 -0.00028 1.77948 A8 1.58718 0.00004 0.00000 -0.00440 -0.00442 1.58276 A9 2.09888 0.00009 0.00000 0.00192 0.00191 2.10079 A10 2.06439 -0.00016 0.00000 -0.00127 -0.00128 2.06312 A11 2.06382 0.00006 0.00000 -0.00034 -0.00033 2.06348 A12 2.07930 0.00019 0.00000 -0.00037 -0.00036 2.07894 A13 2.06860 -0.00012 0.00000 0.00439 0.00443 2.07303 A14 1.56496 0.00018 0.00000 0.00919 0.00914 1.57410 A15 1.98947 -0.00013 0.00000 -0.00176 -0.00181 1.98766 A16 1.50752 -0.00008 0.00000 -0.01047 -0.01044 1.49708 A17 2.14517 0.00007 0.00000 -0.00399 -0.00406 2.14111 A18 0.99423 -0.00010 0.00000 0.00259 0.00253 0.99676 A19 1.50798 -0.00004 0.00000 -0.00969 -0.00966 1.49832 A20 2.14322 0.00013 0.00000 -0.00327 -0.00333 2.13989 A21 1.56717 0.00002 0.00000 0.00744 0.00739 1.57456 A22 1.98880 -0.00011 0.00000 -0.00159 -0.00162 1.98718 A23 2.08044 0.00012 0.00000 -0.00147 -0.00146 2.07898 A24 2.06793 -0.00005 0.00000 0.00527 0.00530 2.07323 A25 0.99537 -0.00012 0.00000 0.00227 0.00220 0.99757 A26 2.09742 0.00034 0.00000 0.00385 0.00385 2.10127 A27 2.06473 0.00001 0.00000 -0.00108 -0.00108 2.06364 A28 2.06577 -0.00037 0.00000 -0.00322 -0.00322 2.06255 A29 1.77946 0.00012 0.00000 -0.00065 -0.00068 1.77878 A30 1.75502 0.00000 0.00000 0.00149 0.00149 1.75651 A31 1.58698 0.00008 0.00000 -0.00475 -0.00476 1.58222 A32 1.48682 0.00010 0.00000 0.00664 0.00666 1.49347 A33 2.14190 -0.00026 0.00000 0.00384 0.00381 2.14571 A34 2.07401 0.00019 0.00000 0.00302 0.00302 2.07703 A35 2.07710 -0.00028 0.00000 -0.00424 -0.00424 2.07286 A36 1.98488 0.00020 0.00000 -0.00092 -0.00093 1.98395 D1 3.09244 0.00009 0.00000 0.00977 0.00975 3.10220 D2 0.31042 0.00011 0.00000 0.00891 0.00891 0.31933 D3 -0.63860 0.00026 0.00000 0.00366 0.00366 -0.63494 D4 2.86256 0.00028 0.00000 0.00281 0.00282 2.86537 D5 1.18840 -0.00017 0.00000 0.00476 0.00476 1.19316 D6 -1.59363 -0.00015 0.00000 0.00390 0.00392 -1.58971 D7 1.61253 -0.00022 0.00000 0.00232 0.00231 1.61483 D8 -1.16950 -0.00021 0.00000 0.00147 0.00146 -1.16804 D9 -3.09094 0.00002 0.00000 -0.01042 -0.01041 -3.10135 D10 1.04997 -0.00023 0.00000 -0.01401 -0.01400 1.03597 D11 -0.94894 0.00019 0.00000 -0.00708 -0.00708 -0.95602 D12 -3.09122 -0.00005 0.00000 -0.01067 -0.01066 -3.10188 D13 -3.11699 0.00014 0.00000 0.01126 0.01129 -3.10570 D14 0.61153 0.00031 0.00000 0.00771 0.00773 0.61926 D15 -1.62191 0.00014 0.00000 0.00442 0.00445 -1.61746 D16 -0.33484 0.00008 0.00000 0.01193 0.01194 -0.32290 D17 -2.88951 0.00024 0.00000 0.00838 0.00838 -2.88113 D18 1.16024 0.00008 0.00000 0.00509 0.00510 1.16534 D19 -1.86890 -0.00012 0.00000 -0.00196 -0.00196 -1.87086 D20 1.83066 -0.00007 0.00000 -0.00566 -0.00568 1.82498 D21 0.05285 0.00010 0.00000 0.01195 0.01187 0.06472 D22 2.05423 -0.00029 0.00000 -0.01615 -0.01616 2.03807 D23 -2.14810 -0.00011 0.00000 -0.01677 -0.01683 -2.16493 D24 -0.11700 -0.00031 0.00000 -0.02715 -0.02713 -0.14413 D25 -2.14700 -0.00018 0.00000 -0.01777 -0.01782 -2.16482 D26 -0.11687 -0.00032 0.00000 -0.02717 -0.02716 -0.14404 D27 2.05438 -0.00030 0.00000 -0.01613 -0.01615 2.03824 D28 0.05274 0.00010 0.00000 0.01197 0.01190 0.06464 D29 1.82951 0.00004 0.00000 -0.00399 -0.00402 1.82549 D30 -1.87002 0.00001 0.00000 -0.00076 -0.00076 -1.87077 D31 -1.62224 0.00022 0.00000 0.00489 0.00490 -1.61734 D32 1.16276 0.00008 0.00000 0.00281 0.00282 1.16558 D33 -3.11903 0.00025 0.00000 0.01175 0.01177 -3.10726 D34 -0.33403 0.00012 0.00000 0.00968 0.00969 -0.32435 D35 0.61007 0.00036 0.00000 0.00822 0.00823 0.61830 D36 -2.88812 0.00023 0.00000 0.00615 0.00615 -2.88197 D37 1.18776 -0.00016 0.00000 0.00488 0.00488 1.19264 D38 1.61134 -0.00015 0.00000 0.00265 0.00263 1.61398 D39 3.09518 0.00000 0.00000 0.00752 0.00750 3.10268 D40 -0.63736 0.00024 0.00000 0.00333 0.00332 -0.63403 D41 -1.59703 -0.00010 0.00000 0.00652 0.00653 -1.59049 D42 -1.17344 -0.00009 0.00000 0.00429 0.00428 -1.16916 D43 0.31040 0.00006 0.00000 0.00916 0.00916 0.31955 D44 2.86104 0.00030 0.00000 0.00497 0.00498 2.86602 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.033661 0.001800 NO RMS Displacement 0.008578 0.001200 NO Predicted change in Energy=-4.407945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297778 1.099809 0.848471 2 1 0 0.738714 1.816461 1.519092 3 1 0 -0.772306 1.035779 0.927092 4 6 0 0.891311 0.881904 -0.390203 5 6 0 0.373757 -0.069724 -1.258906 6 1 0 1.911476 1.194785 -0.527352 7 1 0 0.868515 -0.245319 -2.198173 8 1 0 -0.690469 -0.213388 -1.294239 9 6 0 0.797391 -1.786893 -0.289638 10 1 0 0.364952 -2.506997 -0.962229 11 1 0 1.865725 -1.705418 -0.368563 12 6 0 0.199731 -1.571607 0.945148 13 6 0 0.712235 -0.618274 1.818206 14 1 0 -0.820219 -1.886710 1.078849 15 1 0 0.210293 -0.444327 2.753941 16 1 0 1.777501 -0.481747 1.867879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074877 1.800864 0.000000 4 C 1.390711 2.131218 2.127573 0.000000 5 C 2.411352 3.377597 2.704475 1.388561 0.000000 6 H 2.122718 2.439218 3.056694 1.075844 2.121022 7 H 3.378928 4.252746 3.755102 2.130706 1.076031 8 H 2.700430 3.752024 2.549789 2.125787 1.074460 9 C 3.142922 4.032258 3.451356 2.672342 2.016833 10 H 4.036359 4.998894 4.173026 3.476912 2.455279 11 H 3.436412 4.151749 4.018966 2.764812 2.386246 12 C 2.674962 3.478350 2.782740 2.877700 2.672787 13 C 2.015930 2.453182 2.394544 2.675756 3.143897 14 H 3.197232 4.041975 2.926819 3.571089 3.192509 15 H 2.454145 2.629685 2.548253 3.479701 4.033607 16 H 2.393761 2.546073 3.112793 2.782770 3.452107 6 7 8 9 10 6 H 0.000000 7 H 2.439940 0.000000 8 H 3.056335 1.802373 0.000000 9 C 3.191880 2.454387 2.387230 0.000000 10 H 4.035349 2.626084 2.546524 1.076072 0.000000 11 H 2.904906 2.544364 3.101154 1.074339 1.802023 12 C 3.570889 3.476605 2.766237 1.388612 2.130807 13 C 3.197969 4.036684 3.437852 2.411623 3.379156 14 H 4.420142 4.035451 2.906612 2.121175 2.440366 15 H 4.043216 4.999630 4.153609 3.377950 4.253052 16 H 2.926746 4.173120 4.020184 2.705346 3.755854 11 12 13 14 15 11 H 0.000000 12 C 2.125859 0.000000 13 C 2.700810 1.390588 0.000000 14 H 3.056495 1.075855 2.122262 0.000000 15 H 3.752444 2.131339 1.076013 2.438926 0.000000 16 H 2.550848 2.128047 1.075126 3.056900 1.800735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968892 -1.211039 0.254761 2 1 0 1.287862 -2.131548 -0.202040 3 1 0 0.822988 -1.283678 1.317210 4 6 0 1.411723 -0.005300 -0.278317 5 6 0 0.980822 1.200279 0.259274 6 1 0 1.800675 -0.005094 -1.281391 7 1 0 1.309744 2.121124 -0.189835 8 1 0 0.821359 1.266109 1.319794 9 6 0 -0.968209 1.210006 -0.259183 10 1 0 -1.288817 2.134203 0.189150 11 1 0 -0.807035 1.274315 -1.319414 12 6 0 -1.411627 0.008801 0.278153 13 6 0 -0.981608 -1.201576 -0.254583 14 1 0 -1.800824 0.012694 1.281135 15 1 0 -1.310592 -2.118774 0.201840 16 1 0 -0.835310 -1.276375 -1.317079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924107 4.0426934 2.4761718 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 231.8645350443 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) = -231.619306064 A.U. after 11 cycles Convg = 0.3215D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050573 -0.000202951 -0.000048283 2 1 0.000093367 0.000088111 -0.000055359 3 1 0.000400589 -0.000326674 0.000155420 4 6 -0.000045603 0.000034342 0.000449096 5 6 -0.000642558 0.000758698 -0.000425392 6 1 -0.000051660 0.000120616 -0.000064830 7 1 0.000025951 -0.000045769 0.000099801 8 1 0.000160324 0.000185108 -0.000368941 9 6 0.000567382 -0.000779466 0.000495897 10 1 -0.000088648 0.000187325 0.000005571 11 1 -0.000046773 -0.000446341 0.000020661 12 6 -0.000008193 0.000246371 0.000232805 13 6 0.000242855 0.000259403 -0.000256871 14 1 0.000067175 -0.000174515 0.000038313 15 1 -0.000158543 -0.000072950 -0.000024298 16 1 -0.000566238 0.000168692 -0.000253589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779466 RMS 0.000294743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000551271 RMS 0.000134901 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06479 0.00850 0.01110 0.01350 0.01523 Eigenvalues --- 0.01838 0.01903 0.02177 0.02782 0.03123 Eigenvalues --- 0.03294 0.03501 0.03684 0.04615 0.04775 Eigenvalues --- 0.05751 0.06195 0.07814 0.07912 0.08275 Eigenvalues --- 0.08454 0.10304 0.10605 0.11542 0.13898 Eigenvalues --- 0.14232 0.16410 0.16610 0.27479 0.28548 Eigenvalues --- 0.30597 0.34136 0.37409 0.38357 0.39080 Eigenvalues --- 0.39969 0.40118 0.40191 0.40376 0.42264 Eigenvalues --- 0.49766 0.53625 Eigenvectors required to have negative eigenvalues: R4 A20 A25 A17 A18 1 -0.32023 -0.25277 0.25064 -0.25017 0.24702 D30 R15 R7 D19 D32 1 0.18582 -0.17194 -0.17170 0.16739 0.16088 RFO step: Lambda0=2.764548775D-06 Lambda=-3.55750074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478909 RMS(Int)= 0.00002248 Iteration 2 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00006 0.00000 0.00030 0.00030 2.03362 R2 2.03122 -0.00020 0.00000 -0.00059 -0.00059 2.03064 R3 2.62806 -0.00027 0.00000 -0.00160 -0.00160 2.62646 R4 3.80955 0.00003 0.00000 0.00535 0.00535 3.81490 R5 4.52355 -0.00030 0.00000 -0.00321 -0.00320 4.52035 R6 4.52503 -0.00027 0.00000 -0.00883 -0.00883 4.51620 R7 2.62400 0.00013 0.00000 0.00093 0.00093 2.62493 R8 2.03305 -0.00001 0.00000 0.00002 0.00002 2.03307 R9 2.03340 -0.00007 0.00000 -0.00012 -0.00012 2.03328 R10 2.03044 -0.00030 0.00000 -0.00139 -0.00139 2.02904 R11 4.50935 0.00055 0.00000 0.01464 0.01464 4.52399 R12 4.51121 0.00050 0.00000 0.01112 0.01112 4.52234 R13 2.03348 -0.00009 0.00000 -0.00024 -0.00024 2.03324 R14 2.03021 -0.00025 0.00000 -0.00104 -0.00103 2.02917 R15 2.62410 0.00002 0.00000 0.00058 0.00059 2.62468 R16 2.62783 -0.00015 0.00000 -0.00143 -0.00144 2.62639 R17 2.03307 -0.00001 0.00000 -0.00005 -0.00005 2.03302 R18 2.03337 0.00004 0.00000 0.00030 0.00030 2.03368 R19 2.03169 -0.00034 0.00000 -0.00179 -0.00180 2.02990 A1 1.98456 0.00008 0.00000 0.00188 0.00186 1.98642 A2 2.07669 -0.00011 0.00000 0.00030 0.00030 2.07699 A3 1.75542 0.00002 0.00000 0.00121 0.00121 1.75662 A4 1.49203 0.00005 0.00000 0.00272 0.00272 1.49475 A5 2.07224 0.00004 0.00000 0.00279 0.00277 2.07502 A6 2.14706 -0.00015 0.00000 -0.00731 -0.00731 2.13975 A7 1.77948 0.00007 0.00000 -0.00217 -0.00217 1.77730 A8 1.58276 0.00004 0.00000 -0.00390 -0.00390 1.57886 A9 2.10079 0.00002 0.00000 0.00153 0.00152 2.10231 A10 2.06312 -0.00005 0.00000 -0.00032 -0.00032 2.06280 A11 2.06348 0.00003 0.00000 -0.00047 -0.00047 2.06302 A12 2.07894 0.00004 0.00000 -0.00220 -0.00220 2.07675 A13 2.07303 0.00004 0.00000 0.00311 0.00310 2.07613 A14 1.57410 0.00004 0.00000 0.00353 0.00351 1.57762 A15 1.98766 -0.00002 0.00000 -0.00179 -0.00179 1.98587 A16 1.49708 0.00005 0.00000 -0.00508 -0.00506 1.49202 A17 2.14111 -0.00018 0.00000 0.00173 0.00171 2.14282 A18 0.99676 0.00018 0.00000 -0.00290 -0.00291 0.99384 A19 1.49832 0.00002 0.00000 -0.00830 -0.00828 1.49004 A20 2.13989 -0.00018 0.00000 0.00408 0.00406 2.14395 A21 1.57456 0.00006 0.00000 0.00445 0.00443 1.57899 A22 1.98718 0.00002 0.00000 -0.00062 -0.00062 1.98656 A23 2.07898 0.00004 0.00000 -0.00170 -0.00170 2.07728 A24 2.07323 0.00001 0.00000 0.00146 0.00145 2.07468 A25 0.99757 0.00016 0.00000 -0.00444 -0.00445 0.99312 A26 2.10127 -0.00005 0.00000 -0.00060 -0.00061 2.10067 A27 2.06364 0.00002 0.00000 -0.00009 -0.00008 2.06356 A28 2.06255 0.00003 0.00000 0.00065 0.00066 2.06320 A29 1.77878 0.00014 0.00000 -0.00115 -0.00116 1.77763 A30 1.75651 -0.00003 0.00000 0.00107 0.00107 1.75758 A31 1.58222 0.00010 0.00000 -0.00331 -0.00330 1.57891 A32 1.49347 -0.00003 0.00000 0.00161 0.00161 1.49508 A33 2.14571 -0.00009 0.00000 -0.00250 -0.00250 2.14320 A34 2.07703 -0.00014 0.00000 -0.00049 -0.00048 2.07655 A35 2.07286 -0.00001 0.00000 0.00103 0.00103 2.07389 A36 1.98395 0.00013 0.00000 0.00186 0.00185 1.98580 D1 3.10220 0.00004 0.00000 0.00271 0.00271 3.10490 D2 0.31933 0.00002 0.00000 0.00051 0.00051 0.31984 D3 -0.63494 0.00009 0.00000 0.01225 0.01226 -0.62268 D4 2.86537 0.00008 0.00000 0.01006 0.01006 2.87543 D5 1.19316 0.00002 0.00000 0.00255 0.00255 1.19571 D6 -1.58971 0.00000 0.00000 0.00035 0.00035 -1.58936 D7 1.61483 -0.00004 0.00000 0.00177 0.00177 1.61660 D8 -1.16804 -0.00006 0.00000 -0.00043 -0.00043 -1.16847 D9 -3.10135 -0.00002 0.00000 -0.00408 -0.00407 -3.10543 D10 1.03597 0.00009 0.00000 -0.00354 -0.00353 1.03244 D11 -0.95602 -0.00011 0.00000 -0.00408 -0.00408 -0.96010 D12 -3.10188 0.00000 0.00000 -0.00354 -0.00354 -3.10542 D13 -3.10570 0.00010 0.00000 0.00469 0.00469 -3.10101 D14 0.61926 0.00001 0.00000 0.00689 0.00689 0.62615 D15 -1.61746 0.00018 0.00000 0.00095 0.00095 -1.61651 D16 -0.32290 0.00010 0.00000 0.00692 0.00692 -0.31599 D17 -2.88113 0.00001 0.00000 0.00912 0.00912 -2.87201 D18 1.16534 0.00019 0.00000 0.00317 0.00318 1.16851 D19 -1.87086 0.00009 0.00000 -0.00322 -0.00324 -1.87410 D20 1.82498 -0.00001 0.00000 -0.00089 -0.00091 1.82407 D21 0.06472 0.00003 0.00000 0.00614 0.00611 0.07083 D22 2.03807 -0.00011 0.00000 -0.00680 -0.00680 2.03127 D23 -2.16493 -0.00008 0.00000 -0.00911 -0.00912 -2.17405 D24 -0.14413 -0.00011 0.00000 -0.01432 -0.01432 -0.15846 D25 -2.16482 -0.00010 0.00000 -0.00907 -0.00908 -2.17389 D26 -0.14404 -0.00011 0.00000 -0.01450 -0.01452 -0.15856 D27 2.03824 -0.00014 0.00000 -0.00730 -0.00730 2.03094 D28 0.06464 0.00003 0.00000 0.00628 0.00627 0.07091 D29 1.82549 -0.00003 0.00000 -0.00278 -0.00280 1.82270 D30 -1.87077 0.00009 0.00000 -0.00488 -0.00490 -1.87567 D31 -1.61734 0.00020 0.00000 -0.00044 -0.00044 -1.61777 D32 1.16558 0.00021 0.00000 -0.00042 -0.00041 1.16516 D33 -3.10726 0.00015 0.00000 0.00651 0.00651 -3.10075 D34 -0.32435 0.00016 0.00000 0.00654 0.00654 -0.31781 D35 0.61830 0.00003 0.00000 0.00831 0.00831 0.62661 D36 -2.88197 0.00004 0.00000 0.00833 0.00833 -2.87364 D37 1.19264 0.00004 0.00000 0.00349 0.00350 1.19613 D38 1.61398 0.00001 0.00000 0.00381 0.00381 1.61779 D39 3.10268 0.00003 0.00000 0.00383 0.00383 3.10652 D40 -0.63403 0.00005 0.00000 0.00877 0.00877 -0.62526 D41 -1.59049 0.00003 0.00000 0.00361 0.00362 -1.58687 D42 -1.16916 0.00000 0.00000 0.00394 0.00393 -1.16522 D43 0.31955 0.00002 0.00000 0.00396 0.00396 0.32351 D44 2.86602 0.00004 0.00000 0.00889 0.00890 2.87492 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.020457 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-1.645021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295370 1.101150 0.848066 2 1 0 0.734069 1.819731 1.518347 3 1 0 -0.773450 1.026935 0.930597 4 6 0 0.890097 0.882787 -0.389000 5 6 0 0.374679 -0.068794 -1.259807 6 1 0 1.909911 1.197246 -0.525226 7 1 0 0.875791 -0.245149 -2.195484 8 1 0 -0.688708 -0.210489 -1.304702 9 6 0 0.796628 -1.787790 -0.288381 10 1 0 0.357797 -2.503172 -0.961665 11 1 0 1.865091 -1.716243 -0.367738 12 6 0 0.199899 -1.571017 0.946945 13 6 0 0.714916 -0.618681 1.818399 14 1 0 -0.820510 -1.884292 1.081218 15 1 0 0.215855 -0.445959 2.756086 16 1 0 1.778949 -0.477928 1.861718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076147 0.000000 3 H 1.074567 1.801829 0.000000 4 C 1.389862 2.130770 2.128263 0.000000 5 C 2.412092 3.378435 2.704938 1.389052 0.000000 6 H 2.121770 2.438499 3.057589 1.075854 2.121180 7 H 3.378255 4.251630 3.756404 2.129748 1.075968 8 H 2.706144 3.757086 2.556357 2.127531 1.073724 9 C 3.144638 4.035144 3.445827 2.674106 2.019073 10 H 4.033629 4.997953 4.161974 3.475055 2.452625 11 H 3.446724 4.164089 4.021516 2.775973 2.393993 12 C 2.675700 3.479801 2.774352 2.877895 2.675252 13 C 2.018758 2.456879 2.389870 2.675390 3.145392 14 H 3.195687 4.040741 2.915501 3.569937 3.194512 15 H 2.457724 2.633230 2.545693 3.480192 4.036691 16 H 2.392067 2.547335 3.105855 2.776209 3.447214 6 7 8 9 10 6 H 0.000000 7 H 2.437144 0.000000 8 H 3.056488 1.800653 0.000000 9 C 3.194673 2.454190 2.393117 0.000000 10 H 4.036413 2.624747 2.543470 1.075945 0.000000 11 H 2.918087 2.546270 3.109194 1.073792 1.801095 12 C 3.571373 3.477012 2.776791 1.388922 2.129938 13 C 3.196589 4.034435 3.448266 2.410812 3.377514 14 H 4.419473 4.037450 2.917465 2.121379 2.438194 15 H 4.041900 4.999389 4.166975 3.377364 4.251347 16 H 2.919051 4.163024 4.023315 2.702520 3.754035 11 12 13 14 15 11 H 0.000000 12 C 2.126581 0.000000 13 C 2.703098 1.389827 0.000000 14 H 3.056169 1.075828 2.121967 0.000000 15 H 3.753915 2.130493 1.076175 2.438860 0.000000 16 H 2.551728 2.127217 1.074175 3.056833 1.801161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969203 -1.211838 0.256487 2 1 0 1.288749 -2.133377 -0.198210 3 1 0 0.813326 -1.282663 1.317326 4 6 0 1.411567 -0.007657 -0.278283 5 6 0 0.983317 1.200213 0.257553 6 1 0 1.800657 -0.009437 -1.281312 7 1 0 1.310597 2.118197 -0.198406 8 1 0 0.831151 1.273631 1.317902 9 6 0 -0.968828 1.210599 -0.257887 10 1 0 -1.284125 2.133182 0.197179 11 1 0 -0.816843 1.279956 -1.318603 12 6 0 -1.411822 0.008648 0.278932 13 6 0 -0.983250 -1.200169 -0.256519 14 1 0 -1.798955 0.011529 1.282688 15 1 0 -1.314579 -2.118055 0.197197 16 1 0 -0.831105 -1.271732 -1.317454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917846 4.0383081 2.4745768 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 231.8226370266 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) = -231.619315546 A.U. after 10 cycles Convg = 0.6342D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033539 -0.000177619 -0.000005382 2 1 -0.000020884 -0.000124056 -0.000032438 3 1 0.000217495 0.000223978 -0.000174978 4 6 -0.000386807 0.000184610 0.000356957 5 6 0.000841355 0.000177197 -0.000239938 6 1 -0.000067920 0.000103298 -0.000050728 7 1 0.000012247 0.000074421 -0.000078222 8 1 -0.000364640 -0.000092294 0.000179563 9 6 -0.000745396 -0.000550834 -0.000216943 10 1 0.000048822 -0.000184827 0.000052430 11 1 0.000304325 0.000188537 -0.000113023 12 6 0.000247538 0.000465033 0.000186163 13 6 -0.000249657 -0.000292927 0.000198381 14 1 0.000072852 -0.000153708 0.000090410 15 1 -0.000028516 0.000176568 -0.000161533 16 1 0.000085646 -0.000017378 0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841355 RMS 0.000257307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000471631 RMS 0.000122676 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06522 0.00609 0.01114 0.01322 0.01572 Eigenvalues --- 0.01841 0.01901 0.02211 0.02811 0.03115 Eigenvalues --- 0.03316 0.03467 0.03858 0.04567 0.04756 Eigenvalues --- 0.05753 0.06172 0.07810 0.07910 0.08194 Eigenvalues --- 0.08452 0.10298 0.10616 0.11543 0.13899 Eigenvalues --- 0.14241 0.16445 0.16607 0.27453 0.28542 Eigenvalues --- 0.30611 0.34075 0.37473 0.38359 0.39080 Eigenvalues --- 0.39970 0.40125 0.40191 0.40385 0.42264 Eigenvalues --- 0.49764 0.53616 Eigenvectors required to have negative eigenvalues: R4 A17 A20 A25 A18 1 0.31169 0.24801 0.24726 -0.24343 -0.24220 D30 R15 R7 D19 D32 1 -0.17888 0.17100 0.17085 -0.16207 -0.16200 RFO step: Lambda0=2.298108720D-06 Lambda=-1.26405871D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178514 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03362 -0.00011 0.00000 -0.00023 -0.00023 2.03339 R2 2.03064 -0.00020 0.00000 -0.00117 -0.00117 2.02947 R3 2.62646 -0.00023 0.00000 -0.00187 -0.00187 2.62459 R4 3.81490 0.00000 0.00000 0.00328 0.00328 3.81818 R5 4.52035 0.00001 0.00000 -0.00153 -0.00153 4.51882 R6 4.51620 0.00000 0.00000 0.00440 0.00440 4.52060 R7 2.62493 0.00009 0.00000 0.00135 0.00135 2.62628 R8 2.03307 -0.00003 0.00000 -0.00008 -0.00008 2.03299 R9 2.03328 0.00006 0.00000 0.00008 0.00008 2.03336 R10 2.02904 0.00047 0.00000 0.00102 0.00102 2.03006 R11 4.52399 0.00005 0.00000 -0.00430 -0.00430 4.51969 R12 4.52234 0.00006 0.00000 -0.00112 -0.00112 4.52122 R13 2.03324 0.00007 0.00000 0.00015 0.00015 2.03339 R14 2.02917 0.00043 0.00000 0.00103 0.00103 2.03020 R15 2.62468 0.00019 0.00000 0.00194 0.00194 2.62662 R16 2.62639 -0.00010 0.00000 -0.00153 -0.00153 2.62486 R17 2.03302 -0.00001 0.00000 0.00005 0.00005 2.03307 R18 2.03368 -0.00010 0.00000 -0.00022 -0.00022 2.03345 R19 2.02990 0.00008 0.00000 0.00006 0.00006 2.02996 A1 1.98642 0.00005 0.00000 -0.00042 -0.00042 1.98599 A2 2.07699 -0.00003 0.00000 0.00060 0.00060 2.07758 A3 1.75662 -0.00003 0.00000 0.00071 0.00071 1.75734 A4 1.49475 -0.00001 0.00000 0.00030 0.00030 1.49505 A5 2.07502 -0.00009 0.00000 -0.00170 -0.00171 2.07331 A6 2.13975 0.00009 0.00000 0.00152 0.00152 2.14128 A7 1.77730 0.00010 0.00000 0.00075 0.00075 1.77805 A8 1.57886 0.00005 0.00000 0.00120 0.00120 1.58006 A9 2.10231 0.00008 0.00000 -0.00019 -0.00019 2.10212 A10 2.06280 -0.00001 0.00000 0.00068 0.00067 2.06348 A11 2.06302 -0.00006 0.00000 -0.00032 -0.00032 2.06269 A12 2.07675 0.00011 0.00000 -0.00110 -0.00111 2.07563 A13 2.07613 -0.00022 0.00000 -0.00190 -0.00190 2.07423 A14 1.57762 0.00019 0.00000 0.00277 0.00278 1.58039 A15 1.98587 0.00010 0.00000 -0.00001 -0.00002 1.98585 A16 1.49202 0.00005 0.00000 0.00092 0.00092 1.49294 A17 2.14282 -0.00019 0.00000 0.00145 0.00145 2.14427 A18 0.99384 0.00018 0.00000 -0.00115 -0.00115 0.99269 A19 1.49004 0.00018 0.00000 0.00306 0.00306 1.49310 A20 2.14395 -0.00018 0.00000 -0.00087 -0.00087 2.14308 A21 1.57899 -0.00001 0.00000 0.00004 0.00004 1.57903 A22 1.98656 0.00002 0.00000 -0.00136 -0.00136 1.98520 A23 2.07728 0.00011 0.00000 -0.00159 -0.00159 2.07568 A24 2.07468 -0.00009 0.00000 0.00145 0.00145 2.07613 A25 0.99312 0.00019 0.00000 0.00026 0.00026 0.99338 A26 2.10067 0.00021 0.00000 0.00277 0.00277 2.10344 A27 2.06356 -0.00013 0.00000 -0.00162 -0.00162 2.06194 A28 2.06320 -0.00008 0.00000 -0.00034 -0.00034 2.06287 A29 1.77763 0.00002 0.00000 -0.00097 -0.00097 1.77666 A30 1.75758 -0.00010 0.00000 -0.00240 -0.00240 1.75518 A31 1.57891 0.00000 0.00000 -0.00048 -0.00048 1.57843 A32 1.49508 -0.00002 0.00000 -0.00181 -0.00181 1.49327 A33 2.14320 -0.00006 0.00000 -0.00350 -0.00350 2.13970 A34 2.07655 0.00002 0.00000 0.00104 0.00103 2.07758 A35 2.07389 -0.00001 0.00000 0.00138 0.00137 2.07526 A36 1.98580 0.00004 0.00000 0.00094 0.00093 1.98673 D1 3.10490 -0.00005 0.00000 0.00000 0.00000 3.10490 D2 0.31984 -0.00004 0.00000 -0.00043 -0.00043 0.31941 D3 -0.62268 -0.00017 0.00000 -0.00295 -0.00295 -0.62563 D4 2.87543 -0.00016 0.00000 -0.00337 -0.00337 2.87206 D5 1.19571 -0.00006 0.00000 -0.00162 -0.00162 1.19410 D6 -1.58936 -0.00005 0.00000 -0.00204 -0.00204 -1.59140 D7 1.61660 -0.00006 0.00000 -0.00099 -0.00099 1.61561 D8 -1.16847 -0.00005 0.00000 -0.00141 -0.00142 -1.16988 D9 -3.10543 -0.00005 0.00000 0.00010 0.00010 -3.10532 D10 1.03244 -0.00005 0.00000 0.00022 0.00022 1.03266 D11 -0.96010 -0.00007 0.00000 0.00128 0.00128 -0.95882 D12 -3.10542 -0.00006 0.00000 0.00140 0.00140 -3.10402 D13 -3.10101 -0.00005 0.00000 -0.00317 -0.00316 -3.10417 D14 0.62615 -0.00009 0.00000 0.00238 0.00238 0.62853 D15 -1.61651 0.00011 0.00000 -0.00053 -0.00053 -1.61704 D16 -0.31599 -0.00006 0.00000 -0.00254 -0.00254 -0.31852 D17 -2.87201 -0.00009 0.00000 0.00300 0.00300 -2.86901 D18 1.16851 0.00010 0.00000 0.00010 0.00010 1.16861 D19 -1.87410 0.00008 0.00000 -0.00228 -0.00228 -1.87638 D20 1.82407 0.00004 0.00000 0.00330 0.00330 1.82738 D21 0.07083 0.00001 0.00000 0.00127 0.00128 0.07210 D22 2.03127 -0.00019 0.00000 -0.00214 -0.00214 2.02913 D23 -2.17405 -0.00009 0.00000 -0.00353 -0.00353 -2.17758 D24 -0.15846 0.00002 0.00000 -0.00260 -0.00260 -0.16106 D25 -2.17389 -0.00008 0.00000 -0.00263 -0.00263 -2.17652 D26 -0.15856 0.00002 0.00000 -0.00240 -0.00239 -0.16095 D27 2.03094 -0.00019 0.00000 -0.00092 -0.00092 2.03002 D28 0.07091 0.00001 0.00000 0.00110 0.00110 0.07201 D29 1.82270 0.00015 0.00000 0.00364 0.00364 1.82633 D30 -1.87567 0.00026 0.00000 0.00047 0.00047 -1.87520 D31 -1.61777 0.00017 0.00000 0.00072 0.00072 -1.61705 D32 1.16516 0.00017 0.00000 0.00317 0.00317 1.16833 D33 -3.10075 -0.00002 0.00000 -0.00286 -0.00286 -3.10360 D34 -0.31781 -0.00002 0.00000 -0.00041 -0.00041 -0.31822 D35 0.62661 -0.00010 0.00000 0.00033 0.00033 0.62694 D36 -2.87364 -0.00010 0.00000 0.00278 0.00278 -2.87086 D37 1.19613 -0.00006 0.00000 -0.00173 -0.00173 1.19441 D38 1.61779 -0.00013 0.00000 -0.00247 -0.00247 1.61532 D39 3.10652 -0.00015 0.00000 -0.00485 -0.00486 3.10166 D40 -0.62526 -0.00005 0.00000 0.00155 0.00155 -0.62371 D41 -1.58687 -0.00005 0.00000 -0.00392 -0.00391 -1.59079 D42 -1.16522 -0.00012 0.00000 -0.00466 -0.00466 -1.16988 D43 0.32351 -0.00014 0.00000 -0.00704 -0.00704 0.31647 D44 2.87492 -0.00004 0.00000 -0.00064 -0.00064 2.87428 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.008730 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-5.171817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296135 1.101213 0.848002 2 1 0 0.733606 1.820314 1.518335 3 1 0 -0.772314 1.028156 0.928290 4 6 0 0.890511 0.883266 -0.388193 5 6 0 0.375596 -0.069741 -1.258874 6 1 0 1.909764 1.198944 -0.525472 7 1 0 0.875784 -0.243077 -2.195656 8 1 0 -0.688576 -0.209654 -1.303626 9 6 0 0.796103 -1.788305 -0.289837 10 1 0 0.356176 -2.505927 -0.960147 11 1 0 1.864946 -1.717844 -0.372358 12 6 0 0.200947 -1.570905 0.947291 13 6 0 0.714684 -0.620055 1.819833 14 1 0 -0.818719 -1.886376 1.082282 15 1 0 0.213381 -0.445100 2.755775 16 1 0 1.778360 -0.476574 1.863732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 H 1.073949 1.800961 0.000000 4 C 1.388871 2.130147 2.125819 0.000000 5 C 2.411717 3.378368 2.703102 1.389765 0.000000 6 H 2.121269 2.438565 3.055508 1.075813 2.121582 7 H 3.377420 4.251062 3.753837 2.129739 1.076008 8 H 2.705094 3.755906 2.553553 2.127442 1.074262 9 C 3.145468 4.036772 3.446189 2.675048 2.017256 10 H 4.035402 5.000168 4.162862 3.478402 2.454509 11 H 3.449280 4.168118 4.023349 2.777688 2.391719 12 C 2.675656 3.479968 2.775376 2.877842 2.674165 13 C 2.020496 2.458995 2.392198 2.676989 3.145833 14 H 3.197417 4.042203 2.918966 3.571370 3.194927 15 H 2.457139 2.633247 2.545934 3.479597 4.035420 16 H 2.391257 2.546862 3.105672 2.776438 3.447307 6 7 8 9 10 6 H 0.000000 7 H 2.436812 0.000000 8 H 3.056311 1.801126 0.000000 9 C 3.196783 2.454837 2.392526 0.000000 10 H 4.040872 2.630013 2.546047 1.076026 0.000000 11 H 2.921147 2.545152 3.108436 1.074337 1.800822 12 C 3.572274 3.478024 2.776847 1.389950 2.129949 13 C 3.199598 4.036363 3.448705 2.412913 3.378362 14 H 4.421390 4.039388 2.919056 2.121315 2.436337 15 H 4.043164 4.999626 4.165057 3.379278 4.251526 16 H 2.921117 4.165069 4.023577 2.706165 3.757016 11 12 13 14 15 11 H 0.000000 12 C 2.128839 0.000000 13 C 2.708126 1.389018 0.000000 14 H 3.057194 1.075855 2.121056 0.000000 15 H 3.759356 2.130306 1.076058 2.437844 0.000000 16 H 2.558973 2.127359 1.074206 3.056636 1.801635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976287 -1.206320 0.256209 2 1 0 1.301466 -2.126371 -0.197217 3 1 0 0.822608 -1.276675 1.316775 4 6 0 1.412018 -0.000631 -0.278033 5 6 0 0.975603 1.205396 0.257213 6 1 0 1.802955 0.000136 -1.280301 7 1 0 1.301028 2.124690 -0.197531 8 1 0 0.824169 1.276877 1.318343 9 6 0 -0.974953 1.206772 -0.257228 10 1 0 -1.298968 2.126003 0.198687 11 1 0 -0.822444 1.280351 -1.318137 12 6 0 -1.411649 0.000507 0.277730 13 6 0 -0.978077 -1.206139 -0.256492 14 1 0 -1.801320 0.001625 1.280535 15 1 0 -1.301734 -2.125521 0.199450 16 1 0 -0.823136 -1.278622 -1.316991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0377988 2.4733226 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 231.7992037889 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) = -231.619321121 A.U. after 11 cycles Convg = 0.3120D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068357 0.000760265 -0.000501293 2 1 0.000123600 -0.000178564 0.000087308 3 1 -0.000228847 -0.000093760 0.000153580 4 6 0.000050167 0.000019290 0.000260714 5 6 0.000268304 -0.000238551 -0.000137600 6 1 0.000004169 0.000060566 -0.000011728 7 1 -0.000021525 -0.000055050 -0.000053172 8 1 -0.000012949 -0.000090240 0.000074577 9 6 -0.000315067 0.000270538 -0.000284376 10 1 -0.000013142 -0.000024874 -0.000013727 11 1 -0.000043149 0.000076709 0.000191070 12 6 0.000217679 0.000075792 0.000208471 13 6 -0.000007306 -0.000448775 0.000008605 14 1 0.000036375 -0.000067704 0.000071035 15 1 -0.000000007 -0.000003916 -0.000074108 16 1 0.000010057 -0.000061725 0.000020643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760265 RMS 0.000195453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248913 RMS 0.000079458 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07350 -0.00042 0.01087 0.01154 0.01745 Eigenvalues --- 0.01837 0.02131 0.02316 0.02981 0.03264 Eigenvalues --- 0.03297 0.03565 0.04266 0.04563 0.04701 Eigenvalues --- 0.06047 0.06444 0.07740 0.07900 0.08042 Eigenvalues --- 0.08512 0.10296 0.10810 0.11555 0.13904 Eigenvalues --- 0.14249 0.16506 0.16649 0.27472 0.28584 Eigenvalues --- 0.30678 0.33980 0.37409 0.38376 0.39081 Eigenvalues --- 0.39968 0.40118 0.40191 0.40376 0.42336 Eigenvalues --- 0.49764 0.53614 Eigenvectors required to have negative eigenvalues: R4 A17 A18 A25 A20 1 -0.35130 -0.23316 0.22998 0.22471 -0.22366 D30 R7 R11 D19 R15 1 0.18326 -0.17731 0.17320 0.17076 -0.17033 RFO step: Lambda0=1.632497465D-06 Lambda=-5.06196490D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.09163661 RMS(Int)= 0.00683159 Iteration 2 RMS(Cart)= 0.00681318 RMS(Int)= 0.00220042 Iteration 3 RMS(Cart)= 0.00002521 RMS(Int)= 0.00220023 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00220023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00001 0.00000 -0.00134 -0.00134 2.03205 R2 2.02947 0.00020 0.00000 -0.00008 -0.00131 2.02816 R3 2.62459 -0.00004 0.00000 -0.00035 -0.00135 2.62323 R4 3.81818 0.00025 0.00000 0.08562 0.08399 3.90217 R5 4.51882 0.00008 0.00000 0.06708 0.06856 4.58738 R6 4.52060 0.00010 0.00000 0.03843 0.04028 4.56087 R7 2.62628 0.00021 0.00000 -0.00266 -0.00224 2.62403 R8 2.03299 0.00002 0.00000 0.00189 0.00189 2.03488 R9 2.03336 0.00005 0.00000 0.00357 0.00357 2.03693 R10 2.03006 0.00011 0.00000 0.01259 0.01428 2.04434 R11 4.51969 -0.00015 0.00000 -0.01842 -0.01897 4.50072 R12 4.52122 -0.00013 0.00000 -0.05576 -0.05700 4.46422 R13 2.03339 0.00003 0.00000 0.00144 0.00144 2.03483 R14 2.03020 0.00005 0.00000 0.00711 0.00775 2.03795 R15 2.62662 -0.00002 0.00000 -0.01503 -0.01426 2.61237 R16 2.62486 -0.00025 0.00000 -0.00949 -0.01016 2.61470 R17 2.03307 -0.00001 0.00000 0.00030 0.00030 2.03337 R18 2.03345 -0.00007 0.00000 -0.00372 -0.00372 2.02973 R19 2.02996 -0.00001 0.00000 -0.01832 -0.01922 2.01074 A1 1.98599 -0.00002 0.00000 0.00779 0.00365 1.98964 A2 2.07758 -0.00001 0.00000 -0.00394 -0.00688 2.07070 A3 1.75734 -0.00005 0.00000 -0.05571 -0.05506 1.70227 A4 1.49505 -0.00005 0.00000 -0.02845 -0.02816 1.46689 A5 2.07331 0.00018 0.00000 0.06777 0.06649 2.13980 A6 2.14128 -0.00015 0.00000 -0.03166 -0.03002 2.11126 A7 1.77805 -0.00009 0.00000 -0.04746 -0.05134 1.72671 A8 1.58006 -0.00010 0.00000 -0.07287 -0.07427 1.50579 A9 2.10212 0.00006 0.00000 0.04951 0.04644 2.14856 A10 2.06348 -0.00005 0.00000 -0.00899 -0.00953 2.05394 A11 2.06269 -0.00002 0.00000 -0.01513 -0.01514 2.04755 A12 2.07563 0.00006 0.00000 -0.01636 -0.01659 2.05904 A13 2.07423 -0.00002 0.00000 0.02811 0.03290 2.10713 A14 1.58039 -0.00002 0.00000 0.09376 0.09006 1.67045 A15 1.98585 -0.00002 0.00000 -0.00994 -0.01296 1.97289 A16 1.49294 0.00003 0.00000 -0.03708 -0.03489 1.45805 A17 2.14427 -0.00001 0.00000 -0.07305 -0.07671 2.06756 A18 0.99269 0.00000 0.00000 0.05254 0.04661 1.03931 A19 1.49310 -0.00003 0.00000 -0.04425 -0.04115 1.45195 A20 2.14308 0.00002 0.00000 -0.04258 -0.04706 2.09602 A21 1.57903 0.00017 0.00000 0.12828 0.12648 1.70551 A22 1.98520 0.00007 0.00000 0.00750 0.00419 1.98939 A23 2.07568 0.00005 0.00000 -0.01239 -0.01298 2.06271 A24 2.07613 -0.00019 0.00000 -0.02365 -0.01960 2.05653 A25 0.99338 0.00000 0.00000 0.03564 0.02974 1.02312 A26 2.10344 -0.00001 0.00000 0.02863 0.02515 2.12858 A27 2.06194 0.00003 0.00000 0.00303 0.00225 2.06419 A28 2.06287 -0.00002 0.00000 0.00288 0.00112 2.06398 A29 1.77666 0.00006 0.00000 -0.02658 -0.03118 1.74547 A30 1.75518 0.00002 0.00000 -0.03156 -0.03106 1.72412 A31 1.57843 0.00006 0.00000 -0.04675 -0.04944 1.52899 A32 1.49327 -0.00004 0.00000 -0.01790 -0.01742 1.47584 A33 2.13970 -0.00004 0.00000 -0.00026 0.00041 2.14012 A34 2.07758 -0.00004 0.00000 -0.01114 -0.01095 2.06663 A35 2.07526 0.00002 0.00000 0.02981 0.03031 2.10557 A36 1.98673 0.00002 0.00000 0.01469 0.01306 1.99978 D1 3.10490 -0.00018 0.00000 -0.05009 -0.05179 3.05311 D2 0.31941 -0.00015 0.00000 -0.12608 -0.12647 0.19294 D3 -0.62563 0.00011 0.00000 0.08297 0.08473 -0.54090 D4 2.87206 0.00013 0.00000 0.00697 0.01005 2.88212 D5 1.19410 -0.00005 0.00000 0.05092 0.04887 1.24296 D6 -1.59140 -0.00002 0.00000 -0.02508 -0.02581 -1.61721 D7 1.61561 -0.00006 0.00000 0.02286 0.02130 1.63692 D8 -1.16988 -0.00004 0.00000 -0.05313 -0.05337 -1.22325 D9 -3.10532 0.00000 0.00000 -0.06941 -0.06848 3.10938 D10 1.03266 0.00002 0.00000 -0.03620 -0.03640 0.99626 D11 -0.95882 -0.00006 0.00000 -0.11164 -0.10872 -1.06754 D12 -3.10402 -0.00005 0.00000 -0.07842 -0.07664 3.10252 D13 -3.10417 0.00004 0.00000 0.03538 0.03870 -3.06547 D14 0.62853 0.00002 0.00000 0.03538 0.03706 0.66559 D15 -1.61704 0.00006 0.00000 0.04551 0.04737 -1.56967 D16 -0.31852 0.00001 0.00000 0.11255 0.11418 -0.20434 D17 -2.86901 -0.00001 0.00000 0.11256 0.11254 -2.75647 D18 1.16861 0.00003 0.00000 0.12268 0.12285 1.29146 D19 -1.87638 0.00005 0.00000 -0.00193 0.00249 -1.87389 D20 1.82738 0.00000 0.00000 0.00101 0.00307 1.83045 D21 0.07210 -0.00002 0.00000 0.09883 0.09596 0.16806 D22 2.02913 0.00000 0.00000 -0.14501 -0.14497 1.88415 D23 -2.17758 0.00006 0.00000 -0.16810 -0.16916 -2.34674 D24 -0.16106 0.00006 0.00000 -0.22153 -0.21793 -0.37899 D25 -2.17652 -0.00001 0.00000 -0.19387 -0.19487 -2.37139 D26 -0.16095 0.00005 0.00000 -0.22413 -0.22382 -0.38477 D27 2.03002 -0.00005 0.00000 -0.17210 -0.17134 1.85868 D28 0.07201 -0.00002 0.00000 0.10112 0.10100 0.17302 D29 1.82633 0.00000 0.00000 0.02419 0.02552 1.85186 D30 -1.87520 -0.00011 0.00000 -0.02867 -0.02492 -1.90012 D31 -1.61705 0.00002 0.00000 0.03755 0.04109 -1.57595 D32 1.16833 0.00002 0.00000 0.14585 0.14795 1.31629 D33 -3.10360 -0.00004 0.00000 0.01661 0.02002 -3.08359 D34 -0.31822 -0.00003 0.00000 0.12491 0.12688 -0.19135 D35 0.62694 0.00008 0.00000 0.06616 0.06726 0.69420 D36 -2.87086 0.00008 0.00000 0.17447 0.17412 -2.69674 D37 1.19441 -0.00005 0.00000 0.04312 0.04253 1.23693 D38 1.61532 0.00000 0.00000 0.02858 0.02774 1.64306 D39 3.10166 -0.00001 0.00000 -0.01748 -0.01870 3.08297 D40 -0.62371 0.00000 0.00000 0.04879 0.04959 -0.57412 D41 -1.59079 -0.00006 0.00000 -0.06528 -0.06455 -1.65534 D42 -1.16988 -0.00001 0.00000 -0.07982 -0.07933 -1.24921 D43 0.31647 -0.00002 0.00000 -0.12588 -0.12577 0.19070 D44 2.87428 -0.00001 0.00000 -0.05961 -0.05749 2.81679 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.354605 0.001800 NO RMS Displacement 0.089607 0.001200 NO Predicted change in Energy=-2.486404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227792 1.116963 0.839051 2 1 0 0.658844 1.811592 1.537610 3 1 0 -0.828212 0.971284 0.963612 4 6 0 0.875181 0.900772 -0.369718 5 6 0 0.458551 -0.047965 -1.294092 6 1 0 1.870432 1.296259 -0.481910 7 1 0 1.063433 -0.196476 -2.173823 8 1 0 -0.594378 -0.223568 -1.469686 9 6 0 0.704028 -1.808633 -0.293903 10 1 0 0.179194 -2.511509 -0.918393 11 1 0 1.775291 -1.828002 -0.416562 12 6 0 0.203577 -1.557693 0.970067 13 6 0 0.775887 -0.620228 1.811546 14 1 0 -0.776377 -1.929635 1.213286 15 1 0 0.308259 -0.431824 2.759961 16 1 0 1.824884 -0.443001 1.792328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075314 0.000000 3 H 1.073257 1.801923 0.000000 4 C 1.388155 2.124687 2.164321 0.000000 5 C 2.441435 3.393612 2.791389 1.388579 0.000000 6 H 2.115503 2.410804 3.078607 1.076811 2.111868 7 H 3.391287 4.239193 3.845189 2.119950 1.077898 8 H 2.793431 3.841389 2.720898 2.152598 1.081818 9 C 3.173247 4.057402 3.414241 2.715864 2.039751 10 H 4.031970 4.995119 4.084930 3.525494 2.507636 11 H 3.555859 4.279239 4.064371 2.873778 2.381679 12 C 2.677972 3.446949 2.731365 2.879258 2.733259 13 C 2.064942 2.449998 2.413511 2.661054 3.173826 14 H 3.229577 4.020177 2.912105 3.639334 3.369372 15 H 2.468827 2.578753 2.546988 3.448492 4.074957 16 H 2.427535 2.551023 3.118636 2.717003 3.398368 6 7 8 9 10 6 H 0.000000 7 H 2.396262 0.000000 8 H 3.059553 1.801355 0.000000 9 C 3.322078 2.502462 2.362361 0.000000 10 H 4.189261 2.778014 2.477299 1.076788 0.000000 11 H 3.126393 2.501317 3.049363 1.078437 1.807358 12 C 3.609944 3.532182 2.892925 1.382405 2.115807 13 C 3.182907 4.018135 3.577911 2.418757 3.374248 14 H 4.503963 4.226257 3.184670 2.116095 2.407436 15 H 3.992040 4.996788 4.329900 3.373177 4.227532 16 H 2.863435 4.046101 4.067151 2.733794 3.786163 11 12 13 14 15 11 H 0.000000 12 C 2.113313 0.000000 13 C 2.724333 1.383642 0.000000 14 H 3.029479 1.076014 2.117070 0.000000 15 H 3.767199 2.117134 1.074087 2.410825 0.000000 16 H 2.607658 2.132437 1.064037 3.051546 1.799053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967608 -1.219814 0.330073 2 1 0 1.248687 -2.156822 -0.116370 3 1 0 0.720708 -1.289488 1.372219 4 6 0 1.414025 -0.043168 -0.255751 5 6 0 1.025025 1.216365 0.180604 6 1 0 1.868091 -0.110239 -1.229839 7 1 0 1.365046 2.072634 -0.378907 8 1 0 0.900782 1.421996 1.235407 9 6 0 -0.983040 1.231127 -0.177227 10 1 0 -1.313138 2.104967 0.358415 11 1 0 -0.879384 1.381609 -1.240070 12 6 0 -1.418415 -0.005927 0.260023 13 6 0 -0.989507 -1.182952 -0.327443 14 1 0 -1.916003 -0.063706 1.212322 15 1 0 -1.321233 -2.114191 0.092574 16 1 0 -0.767731 -1.220542 -1.367432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5587657 3.9688717 2.4298581 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 230.7738339568 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) = -231.615729731 A.U. after 12 cycles Convg = 0.9551D-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 0.009435764 -0.004773665 -0.000644615 2 1 -0.001427689 0.003215281 -0.001611241 3 1 0.000485275 -0.000097934 -0.004450517 4 6 -0.004419052 0.008532767 0.001590763 5 6 -0.011395526 -0.009925933 0.000038655 6 1 0.000503827 -0.002236182 0.002760818 7 1 -0.000838438 -0.000546434 0.001240000 8 1 0.004574362 0.004054615 0.002451777 9 6 0.014142749 0.000552920 -0.007953976 10 1 0.001298423 0.000979340 -0.000945592 11 1 -0.002632554 0.000493937 -0.002017735 12 6 -0.003245141 -0.002870274 0.010180000 13 6 -0.011956190 -0.003273103 -0.000008826 14 1 -0.002303626 0.005049334 -0.001625047 15 1 0.001361120 -0.000954950 0.002555330 16 1 0.006416695 0.001800279 -0.001559795 ------------------------------------------------------------------- Cartesian Forces: Max 0.014142749 RMS 0.004944121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010113443 RMS 0.002413040 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07306 0.00489 0.01145 0.01317 0.01758 Eigenvalues --- 0.01869 0.02135 0.02349 0.03044 0.03274 Eigenvalues --- 0.03300 0.03596 0.04269 0.04694 0.04947 Eigenvalues --- 0.06133 0.06460 0.07730 0.07885 0.08057 Eigenvalues --- 0.08541 0.10239 0.11040 0.11581 0.14446 Eigenvalues --- 0.14700 0.16216 0.16583 0.27551 0.28697 Eigenvalues --- 0.30709 0.34122 0.37120 0.38350 0.39073 Eigenvalues --- 0.39968 0.40122 0.40191 0.40374 0.42321 Eigenvalues --- 0.49777 0.53367 Eigenvectors required to have negative eigenvalues: R4 A18 A25 A20 A17 1 0.36140 -0.21394 -0.21286 0.21066 0.20938 D30 D19 D36 R7 R11 1 -0.18717 -0.17875 0.17702 0.17653 -0.17488 RFO step: Lambda0=6.798730203D-04 Lambda=-5.81288542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05190614 RMS(Int)= 0.00216026 Iteration 2 RMS(Cart)= 0.00247218 RMS(Int)= 0.00082981 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00082981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00046 0.00000 0.00043 0.00043 2.03248 R2 2.02816 -0.00005 0.00000 0.00075 0.00016 2.02832 R3 2.62323 -0.00785 0.00000 -0.00449 -0.00477 2.61846 R4 3.90217 0.00008 0.00000 -0.06181 -0.06250 3.83968 R5 4.58738 0.00104 0.00000 -0.03494 -0.03432 4.55306 R6 4.56087 -0.00060 0.00000 -0.02531 -0.02441 4.53646 R7 2.62403 0.00323 0.00000 0.00061 0.00071 2.62475 R8 2.03488 -0.00064 0.00000 -0.00177 -0.00177 2.03311 R9 2.03693 -0.00141 0.00000 -0.00314 -0.00314 2.03379 R10 2.04434 -0.00766 0.00000 -0.01558 -0.01489 2.02945 R11 4.50072 0.00000 0.00000 0.02508 0.02498 4.52570 R12 4.46422 -0.00034 0.00000 0.05165 0.05096 4.51517 R13 2.03483 -0.00072 0.00000 -0.00058 -0.00058 2.03425 R14 2.03795 -0.00500 0.00000 -0.00630 -0.00627 2.03168 R15 2.61237 0.01011 0.00000 0.01491 0.01517 2.62754 R16 2.61470 -0.00274 0.00000 0.00644 0.00631 2.62101 R17 2.03337 -0.00001 0.00000 -0.00038 -0.00038 2.03299 R18 2.02973 0.00150 0.00000 0.00286 0.00286 2.03259 R19 2.01074 0.00609 0.00000 0.02122 0.02081 2.03155 A1 1.98964 0.00239 0.00000 0.00450 0.00222 1.99186 A2 2.07070 0.00068 0.00000 0.01132 0.00921 2.07991 A3 1.70227 0.00157 0.00000 0.04211 0.04195 1.74423 A4 1.46689 0.00115 0.00000 0.03214 0.03192 1.49881 A5 2.13980 -0.00472 0.00000 -0.05776 -0.05865 2.08115 A6 2.11126 0.00124 0.00000 0.02602 0.02699 2.13825 A7 1.72671 0.00266 0.00000 0.03841 0.03731 1.76402 A8 1.50579 0.00198 0.00000 0.04606 0.04569 1.55148 A9 2.14856 -0.00159 0.00000 -0.03214 -0.03324 2.11532 A10 2.05394 -0.00032 0.00000 0.00716 0.00696 2.06090 A11 2.04755 0.00178 0.00000 0.01359 0.01360 2.06115 A12 2.05904 -0.00067 0.00000 0.01037 0.01007 2.06911 A13 2.10713 -0.00004 0.00000 -0.01413 -0.01276 2.09437 A14 1.67045 -0.00013 0.00000 -0.04245 -0.04392 1.62653 A15 1.97289 -0.00006 0.00000 0.01049 0.00988 1.98277 A16 1.45805 -0.00210 0.00000 -0.00496 -0.00407 1.45398 A17 2.06756 0.00312 0.00000 0.04205 0.04157 2.10914 A18 1.03931 -0.00241 0.00000 -0.02140 -0.02308 1.01622 A19 1.45195 -0.00043 0.00000 0.00071 0.00186 1.45381 A20 2.09602 0.00209 0.00000 0.01979 0.01933 2.11535 A21 1.70551 -0.00477 0.00000 -0.08405 -0.08440 1.62111 A22 1.98939 -0.00189 0.00000 -0.00844 -0.00978 1.97961 A23 2.06271 -0.00121 0.00000 0.00566 0.00442 2.06713 A24 2.05653 0.00445 0.00000 0.04137 0.04205 2.09859 A25 1.02312 -0.00256 0.00000 -0.00972 -0.01146 1.01167 A26 2.12858 -0.00155 0.00000 -0.01232 -0.01364 2.11494 A27 2.06419 0.00145 0.00000 -0.00214 -0.00260 2.06160 A28 2.06398 -0.00024 0.00000 -0.00167 -0.00261 2.06137 A29 1.74547 -0.00010 0.00000 0.02183 0.02038 1.76585 A30 1.72412 0.00083 0.00000 0.02606 0.02596 1.75008 A31 1.52899 -0.00097 0.00000 0.02468 0.02384 1.55283 A32 1.47584 0.00215 0.00000 0.02796 0.02793 1.50377 A33 2.14012 -0.00107 0.00000 0.00805 0.00834 2.14846 A34 2.06663 0.00134 0.00000 0.01308 0.01266 2.07930 A35 2.10557 -0.00119 0.00000 -0.02831 -0.02832 2.07725 A36 1.99978 0.00014 0.00000 -0.01142 -0.01222 1.98756 D1 3.05311 0.00245 0.00000 0.05106 0.05049 3.10360 D2 0.19294 0.00270 0.00000 0.09585 0.09571 0.28865 D3 -0.54090 -0.00115 0.00000 -0.05512 -0.05390 -0.59480 D4 2.88212 -0.00090 0.00000 -0.01033 -0.00867 2.87344 D5 1.24296 -0.00119 0.00000 -0.02491 -0.02598 1.21698 D6 -1.61721 -0.00094 0.00000 0.01988 0.01924 -1.59796 D7 1.63692 0.00012 0.00000 -0.01010 -0.01081 1.62611 D8 -1.22325 0.00036 0.00000 0.03469 0.03442 -1.18883 D9 3.10938 0.00046 0.00000 0.02927 0.02944 3.13882 D10 0.99626 -0.00117 0.00000 0.00142 0.00113 0.99739 D11 -1.06754 0.00224 0.00000 0.06156 0.06262 -1.00492 D12 3.10252 0.00060 0.00000 0.03370 0.03431 3.13683 D13 -3.06547 -0.00074 0.00000 -0.00925 -0.00800 -3.07347 D14 0.66559 0.00072 0.00000 -0.02539 -0.02485 0.64074 D15 -1.56967 -0.00323 0.00000 -0.03654 -0.03572 -1.60539 D16 -0.20434 -0.00130 0.00000 -0.05482 -0.05423 -0.25857 D17 -2.75647 0.00016 0.00000 -0.07096 -0.07108 -2.82755 D18 1.29146 -0.00379 0.00000 -0.08211 -0.08195 1.20951 D19 -1.87389 -0.00308 0.00000 -0.00585 -0.00417 -1.87807 D20 1.83045 -0.00149 0.00000 -0.02174 -0.02078 1.80967 D21 0.16806 -0.00036 0.00000 -0.04179 -0.04223 0.12583 D22 1.88415 0.00150 0.00000 0.06781 0.06755 1.95170 D23 -2.34674 0.00072 0.00000 0.08120 0.08150 -2.26524 D24 -0.37899 -0.00015 0.00000 0.09490 0.09552 -0.28347 D25 -2.37139 0.00225 0.00000 0.10774 0.10819 -2.26320 D26 -0.38477 0.00006 0.00000 0.10082 0.10036 -0.28441 D27 1.85868 0.00320 0.00000 0.09658 0.09649 1.95517 D28 0.17302 -0.00066 0.00000 -0.04698 -0.04649 0.12652 D29 1.85186 -0.00132 0.00000 -0.04131 -0.04063 1.81122 D30 -1.90012 0.00024 0.00000 0.01966 0.02116 -1.87896 D31 -1.57595 -0.00216 0.00000 -0.02876 -0.02708 -1.60303 D32 1.31629 -0.00375 0.00000 -0.10368 -0.10249 1.21380 D33 -3.08359 0.00097 0.00000 0.01427 0.01559 -3.06799 D34 -0.19135 -0.00062 0.00000 -0.06066 -0.05982 -0.25116 D35 0.69420 -0.00053 0.00000 -0.04510 -0.04520 0.64900 D36 -2.69674 -0.00213 0.00000 -0.12003 -0.12061 -2.81735 D37 1.23693 -0.00116 0.00000 -0.01934 -0.01960 1.21734 D38 1.64306 -0.00155 0.00000 -0.01475 -0.01505 1.62800 D39 3.08297 0.00022 0.00000 0.02931 0.02902 3.11199 D40 -0.57412 0.00092 0.00000 -0.03099 -0.03054 -0.60466 D41 -1.65534 0.00021 0.00000 0.05565 0.05580 -1.59953 D42 -1.24921 -0.00019 0.00000 0.06023 0.06035 -1.18887 D43 0.19070 0.00159 0.00000 0.10429 0.10442 0.29511 D44 2.81679 0.00229 0.00000 0.04399 0.04486 2.86165 Item Value Threshold Converged? Maximum Force 0.010113 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.208141 0.001800 NO RMS Displacement 0.052813 0.001200 NO Predicted change in Energy=-3.088413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269419 1.104339 0.846213 2 1 0 0.688760 1.823338 1.527374 3 1 0 -0.795836 0.997160 0.922425 4 6 0 0.885047 0.894071 -0.377207 5 6 0 0.405709 -0.055813 -1.270042 6 1 0 1.894945 1.243196 -0.502611 7 1 0 0.953289 -0.228706 -2.180286 8 1 0 -0.651770 -0.215846 -1.367359 9 6 0 0.767153 -1.805756 -0.286742 10 1 0 0.276664 -2.502089 -0.945037 11 1 0 1.834343 -1.776672 -0.413776 12 6 0 0.203723 -1.565312 0.961473 13 6 0 0.738561 -0.616224 1.819900 14 1 0 -0.807012 -1.891491 1.132907 15 1 0 0.260114 -0.437494 2.766505 16 1 0 1.803276 -0.468367 1.835638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075540 0.000000 3 H 1.073343 1.803485 0.000000 4 C 1.385629 2.128261 2.127214 0.000000 5 C 2.417243 3.381843 2.712817 1.388956 0.000000 6 H 2.116823 2.431519 3.054761 1.075876 2.119952 7 H 3.377038 4.245893 3.766829 2.125177 1.076234 8 H 2.737038 3.786129 2.595236 2.138720 1.073938 9 C 3.162274 4.058015 3.429483 2.703913 2.039564 10 H 4.026779 4.999196 4.108822 3.496635 2.471143 11 H 3.512376 4.247410 4.049373 2.834672 2.394899 12 C 2.672946 3.469647 2.750801 2.881810 2.701675 13 C 2.031870 2.457542 2.400591 2.670155 3.157941 14 H 3.196232 4.024039 2.896331 3.592056 3.258002 15 H 2.462694 2.613531 2.563960 3.470812 4.057166 16 H 2.409373 2.566921 3.120434 2.756095 3.430545 6 7 8 9 10 6 H 0.000000 7 H 2.422356 0.000000 8 H 3.059796 1.799231 0.000000 9 C 3.258009 2.471282 2.389327 0.000000 10 H 4.103868 2.674309 2.503448 1.076481 0.000000 11 H 3.021782 2.508587 3.086463 1.075118 1.798563 12 C 3.590472 3.495570 2.824249 1.390434 2.125477 13 C 3.191977 4.024644 3.500277 2.419451 3.378567 14 H 4.449916 4.103749 3.013837 2.121497 2.421784 15 H 4.022998 4.999482 4.239043 3.384014 4.247160 16 H 2.899182 4.111880 4.043538 2.714158 3.768119 11 12 13 14 15 11 H 0.000000 12 C 2.143573 0.000000 13 C 2.745303 1.386981 0.000000 14 H 3.063032 1.075811 2.118269 0.000000 15 H 3.792860 2.129153 1.075601 2.433415 0.000000 16 H 2.602401 2.127445 1.075048 3.054949 1.802447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994348 -1.190845 0.282508 2 1 0 1.326804 -2.116000 -0.153778 3 1 0 0.812959 -1.244253 1.339064 4 6 0 1.415069 0.007123 -0.272321 5 6 0 0.976109 1.225741 0.229160 6 1 0 1.830075 -0.012487 -1.264739 7 1 0 1.278937 2.127935 -0.273453 8 1 0 0.830296 1.350379 1.285828 9 6 0 -1.011098 1.200021 -0.229278 10 1 0 -1.337776 2.091856 0.277400 11 1 0 -0.874455 1.335171 -1.287078 12 6 0 -1.414421 -0.032234 0.272904 13 6 0 -0.957288 -1.218254 -0.282167 14 1 0 -1.830944 -0.064031 1.264300 15 1 0 -1.268792 -2.152822 0.149649 16 1 0 -0.783418 -1.265057 -1.342028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762318 4.0017061 2.4522116 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 231.2745186479 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) = -231.618851317 A.U. after 12 cycles Convg = 0.8823D-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 0.000620224 -0.001794596 0.002888406 2 1 -0.000340712 0.000776157 -0.000330974 3 1 -0.000397104 0.000224374 0.000043504 4 6 0.000151947 0.000454422 -0.003662951 5 6 0.000237054 -0.001634803 0.000233178 6 1 0.000423620 -0.001093355 0.000544314 7 1 -0.000512972 0.000298639 -0.000258541 8 1 -0.000262851 0.001149469 0.001306057 9 6 -0.000408997 0.001025741 -0.000435921 10 1 0.000499862 -0.000330467 0.000254434 11 1 -0.000697286 0.001104778 0.002086658 12 6 0.001393634 -0.002869402 -0.001777887 13 6 0.000753011 0.001240542 0.000003463 14 1 -0.000540717 0.001219155 -0.000872579 15 1 -0.000114266 -0.000300265 0.000252087 16 1 -0.000804448 0.000529610 -0.000273248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662951 RMS 0.001133288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002277886 RMS 0.000488247 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07426 0.00438 0.01131 0.01256 0.01771 Eigenvalues --- 0.01927 0.02121 0.02322 0.03099 0.03266 Eigenvalues --- 0.03325 0.03601 0.04260 0.04704 0.05176 Eigenvalues --- 0.06126 0.06625 0.07762 0.07925 0.08066 Eigenvalues --- 0.08597 0.10275 0.10987 0.11582 0.14102 Eigenvalues --- 0.14420 0.16414 0.16662 0.27474 0.28643 Eigenvalues --- 0.30694 0.34526 0.37417 0.38401 0.39078 Eigenvalues --- 0.39969 0.40122 0.40191 0.40378 0.42492 Eigenvalues --- 0.49770 0.53545 Eigenvectors required to have negative eigenvalues: R4 A18 A17 A25 A20 1 0.36657 -0.21236 0.21014 -0.21012 0.20684 D30 D36 R7 R11 D19 1 -0.19010 0.18178 0.17767 -0.17737 -0.17323 RFO step: Lambda0=4.021171068D-06 Lambda=-1.42026580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05097051 RMS(Int)= 0.00213170 Iteration 2 RMS(Cart)= 0.00248997 RMS(Int)= 0.00099100 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00099099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00018 0.00000 0.00182 0.00182 2.03430 R2 2.02832 0.00018 0.00000 0.00377 0.00354 2.03186 R3 2.61846 0.00180 0.00000 0.01667 0.01632 2.63478 R4 3.83968 -0.00055 0.00000 -0.03136 -0.03211 3.80756 R5 4.55306 -0.00062 0.00000 -0.05838 -0.05799 4.49507 R6 4.53646 0.00015 0.00000 -0.01645 -0.01584 4.52062 R7 2.62475 -0.00106 0.00000 -0.00195 -0.00153 2.62321 R8 2.03311 -0.00002 0.00000 -0.00026 -0.00026 2.03286 R9 2.03379 -0.00009 0.00000 -0.00057 -0.00057 2.03322 R10 2.02945 -0.00032 0.00000 -0.00056 -0.00011 2.02934 R11 4.52570 -0.00044 0.00000 -0.00853 -0.00876 4.51694 R12 4.51517 -0.00001 0.00000 0.00503 0.00465 4.51983 R13 2.03425 -0.00017 0.00000 -0.00195 -0.00195 2.03230 R14 2.03168 -0.00086 0.00000 -0.00639 -0.00581 2.02587 R15 2.62754 -0.00228 0.00000 -0.00997 -0.00962 2.61792 R16 2.62101 0.00082 0.00000 0.00847 0.00807 2.62909 R17 2.03299 0.00000 0.00000 0.00026 0.00026 2.03325 R18 2.03259 0.00022 0.00000 0.00167 0.00167 2.03427 R19 2.03155 -0.00049 0.00000 -0.00336 -0.00362 2.02793 A1 1.99186 -0.00028 0.00000 -0.01135 -0.01215 1.97972 A2 2.07991 0.00022 0.00000 -0.00555 -0.00549 2.07441 A3 1.74423 0.00037 0.00000 0.02053 0.02077 1.76500 A4 1.49881 0.00022 0.00000 -0.00292 -0.00266 1.49614 A5 2.08115 -0.00018 0.00000 -0.00788 -0.00788 2.07327 A6 2.13825 0.00023 0.00000 0.00939 0.00917 2.14742 A7 1.76402 -0.00023 0.00000 0.01981 0.01813 1.78215 A8 1.55148 0.00009 0.00000 0.03735 0.03658 1.58806 A9 2.11532 -0.00037 0.00000 -0.01916 -0.01978 2.09554 A10 2.06090 0.00014 0.00000 0.00180 0.00120 2.06210 A11 2.06115 0.00014 0.00000 0.00396 0.00395 2.06510 A12 2.06911 -0.00029 0.00000 0.00923 0.00938 2.07849 A13 2.09437 0.00021 0.00000 -0.02833 -0.02651 2.06786 A14 1.62653 -0.00059 0.00000 -0.06624 -0.06639 1.56015 A15 1.98277 -0.00010 0.00000 0.00244 0.00029 1.98306 A16 1.45398 0.00036 0.00000 0.05825 0.05887 1.51285 A17 2.10914 0.00051 0.00000 0.05297 0.04970 2.15883 A18 1.01622 -0.00048 0.00000 -0.03334 -0.03607 0.98015 A19 1.45381 0.00011 0.00000 0.05845 0.05865 1.51246 A20 2.11535 0.00050 0.00000 0.04686 0.04341 2.15876 A21 1.62111 -0.00010 0.00000 -0.04852 -0.04909 1.57203 A22 1.97961 0.00013 0.00000 0.01339 0.01102 1.99063 A23 2.06713 -0.00022 0.00000 0.01289 0.01280 2.07992 A24 2.09859 -0.00020 0.00000 -0.04768 -0.04566 2.05292 A25 1.01167 -0.00032 0.00000 -0.02760 -0.03045 0.98122 A26 2.11494 0.00004 0.00000 -0.01830 -0.01893 2.09601 A27 2.06160 -0.00020 0.00000 0.00457 0.00454 2.06613 A28 2.06137 0.00008 0.00000 0.00202 0.00171 2.06308 A29 1.76585 -0.00010 0.00000 0.01268 0.01127 1.77712 A30 1.75008 0.00008 0.00000 0.00396 0.00422 1.75430 A31 1.55283 0.00012 0.00000 0.03177 0.03120 1.58402 A32 1.50377 -0.00007 0.00000 -0.01764 -0.01727 1.48651 A33 2.14846 0.00007 0.00000 -0.01703 -0.01733 2.13113 A34 2.07930 0.00014 0.00000 -0.00445 -0.00394 2.07535 A35 2.07725 0.00001 0.00000 0.00267 0.00277 2.08002 A36 1.98756 -0.00020 0.00000 0.00143 0.00110 1.98867 D1 3.10360 0.00042 0.00000 0.00632 0.00588 3.10947 D2 0.28865 0.00071 0.00000 0.05179 0.05163 0.34029 D3 -0.59480 -0.00014 0.00000 -0.04569 -0.04530 -0.64010 D4 2.87344 0.00015 0.00000 -0.00022 0.00046 2.87390 D5 1.21698 0.00003 0.00000 -0.02925 -0.02903 1.18795 D6 -1.59796 0.00032 0.00000 0.01621 0.01673 -1.58124 D7 1.62611 0.00013 0.00000 -0.01173 -0.01171 1.61440 D8 -1.18883 0.00042 0.00000 0.03374 0.03405 -1.15478 D9 3.13882 0.00040 0.00000 0.04825 0.04871 -3.09565 D10 0.99739 0.00024 0.00000 0.04730 0.04751 1.04490 D11 -1.00492 0.00069 0.00000 0.05596 0.05674 -0.94818 D12 3.13683 0.00054 0.00000 0.05502 0.05554 -3.09081 D13 -3.07347 -0.00013 0.00000 -0.03840 -0.03742 -3.11089 D14 0.64074 0.00025 0.00000 -0.00763 -0.00671 0.63403 D15 -1.60539 -0.00004 0.00000 -0.00794 -0.00697 -1.61236 D16 -0.25857 -0.00042 0.00000 -0.08427 -0.08376 -0.34233 D17 -2.82755 -0.00004 0.00000 -0.05350 -0.05305 -2.88060 D18 1.20951 -0.00033 0.00000 -0.05380 -0.05331 1.15620 D19 -1.87807 -0.00021 0.00000 -0.00035 0.00039 -1.87767 D20 1.80967 0.00021 0.00000 0.02626 0.02606 1.83573 D21 0.12583 -0.00043 0.00000 -0.07623 -0.07820 0.04763 D22 1.95170 0.00096 0.00000 0.11433 0.11444 2.06614 D23 -2.26524 0.00073 0.00000 0.13046 0.12837 -2.13687 D24 -0.28347 0.00090 0.00000 0.17530 0.17712 -0.10635 D25 -2.26320 0.00062 0.00000 0.11913 0.11730 -2.14590 D26 -0.28441 0.00090 0.00000 0.17675 0.17806 -0.10635 D27 1.95517 0.00082 0.00000 0.10134 0.10132 2.05650 D28 0.12652 -0.00041 0.00000 -0.07713 -0.07885 0.04767 D29 1.81122 0.00006 0.00000 0.02982 0.02990 1.84113 D30 -1.87896 -0.00053 0.00000 -0.00338 -0.00229 -1.88125 D31 -1.60303 -0.00031 0.00000 -0.01928 -0.01885 -1.62188 D32 1.21380 -0.00057 0.00000 -0.05947 -0.05950 1.15430 D33 -3.06799 -0.00038 0.00000 -0.05950 -0.05855 -3.12654 D34 -0.25116 -0.00063 0.00000 -0.09969 -0.09920 -0.35036 D35 0.64900 0.00014 0.00000 -0.02350 -0.02280 0.62620 D36 -2.81735 -0.00012 0.00000 -0.06368 -0.06345 -2.88081 D37 1.21734 0.00004 0.00000 -0.02985 -0.02985 1.18749 D38 1.62800 0.00016 0.00000 -0.01641 -0.01674 1.61126 D39 3.11199 0.00014 0.00000 -0.01852 -0.01893 3.09306 D40 -0.60466 -0.00001 0.00000 -0.01870 -0.01871 -0.62337 D41 -1.59953 0.00034 0.00000 0.00987 0.01022 -1.58932 D42 -1.18887 0.00047 0.00000 0.02331 0.02332 -1.16555 D43 0.29511 0.00044 0.00000 0.02120 0.02114 0.31625 D44 2.86165 0.00030 0.00000 0.02101 0.02135 2.88301 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.204028 0.001800 NO RMS Displacement 0.051875 0.001200 NO Predicted change in Energy=-8.653663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.303753 1.095952 0.850155 2 1 0 0.746073 1.818212 1.514653 3 1 0 -0.766537 1.036823 0.934248 4 6 0 0.892558 0.877786 -0.394712 5 6 0 0.365670 -0.074972 -1.255865 6 1 0 1.915997 1.179392 -0.531912 7 1 0 0.849393 -0.250554 -2.200754 8 1 0 -0.700092 -0.202857 -1.287739 9 6 0 0.801047 -1.776246 -0.291905 10 1 0 0.384631 -2.504281 -0.965071 11 1 0 1.868699 -1.694006 -0.343185 12 6 0 0.199583 -1.573325 0.939453 13 6 0 0.711569 -0.623642 1.817835 14 1 0 -0.822004 -1.885849 1.067338 15 1 0 0.202870 -0.449630 2.750450 16 1 0 1.773173 -0.474471 1.866385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076505 0.000000 3 H 1.075216 1.798729 0.000000 4 C 1.394267 2.133432 2.131672 0.000000 5 C 2.410439 3.377073 2.704548 1.388144 0.000000 6 H 2.125183 2.442385 3.060383 1.075741 2.121568 7 H 3.379179 4.253789 3.754573 2.129977 1.075934 8 H 2.695403 3.745599 2.545280 2.121749 1.073880 9 C 3.130675 4.023283 3.445886 2.657598 2.003273 10 H 4.032773 4.996360 4.179955 3.467228 2.446725 11 H 3.414232 4.128865 4.004215 2.751294 2.390262 12 C 2.672801 3.483106 2.783216 2.875440 2.663094 13 C 2.014876 2.460846 2.392210 2.680001 3.141388 14 H 3.194626 4.047100 2.926226 3.565808 3.176022 15 H 2.451555 2.639199 2.539268 3.482778 4.027087 16 H 2.378686 2.536739 3.098874 2.777884 3.448059 6 7 8 9 10 6 H 0.000000 7 H 2.442831 0.000000 8 H 3.053819 1.799104 0.000000 9 C 3.168046 2.444131 2.391789 0.000000 10 H 4.012749 2.611934 2.564623 1.075448 0.000000 11 H 2.879978 2.563806 3.116792 1.072042 1.801595 12 C 3.562084 3.468844 2.765498 1.385344 2.127940 13 C 3.197326 4.038224 3.437214 2.405724 3.374649 14 H 4.410210 4.018480 2.897190 2.119870 2.443177 15 H 4.045049 4.997204 4.145263 3.372484 4.249673 16 H 2.916761 4.176737 4.017376 2.701456 3.750376 11 12 13 14 15 11 H 0.000000 12 C 2.108476 0.000000 13 C 2.674816 1.391252 0.000000 14 H 3.044054 1.075949 2.123266 0.000000 15 H 3.727470 2.131293 1.076487 2.438433 0.000000 16 H 2.525588 2.131401 1.073132 3.060295 1.802232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922984 -1.244010 0.250643 2 1 0 1.217488 -2.173604 -0.205412 3 1 0 0.776757 -1.316622 1.313392 4 6 0 1.409792 -0.050171 -0.280156 5 6 0 1.016084 1.164593 0.264165 6 1 0 1.788347 -0.059501 -1.287046 7 1 0 1.378849 2.077020 -0.175734 8 1 0 0.871383 1.226865 1.326428 9 6 0 -0.914910 1.237590 -0.264074 10 1 0 -1.208597 2.178347 0.166404 11 1 0 -0.766058 1.270097 -1.325234 12 6 0 -1.408365 0.062833 0.279642 13 6 0 -1.026929 -1.165488 -0.250752 14 1 0 -1.791332 0.085842 1.284865 15 1 0 -1.385898 -2.067351 0.214661 16 1 0 -0.872881 -1.253179 -1.309143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6021466 4.0581947 2.4861936 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 232.1438321019 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) = -231.619112138 A.U. after 13 cycles Convg = 0.2685D-08 -V/T = 2.0016 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 0.000614484 0.001901312 -0.004199370 2 1 0.000500823 -0.000812223 0.000246419 3 1 0.000576355 -0.000470177 -0.000372981 4 6 -0.001250938 0.001568056 0.005968282 5 6 0.000050302 -0.000324462 -0.001865116 6 1 -0.000172441 0.000571491 -0.000313979 7 1 0.000416679 -0.000122908 0.000012903 8 1 -0.000399835 -0.000824868 0.000050845 9 6 0.001022075 -0.002274479 -0.001810996 10 1 -0.000234620 0.000124672 -0.000613752 11 1 0.001893058 0.000020143 -0.002358200 12 6 -0.001990495 0.002477247 0.005301824 13 6 -0.002589835 -0.000351578 -0.000687527 14 1 0.000232246 -0.000316596 0.000449279 15 1 0.000506780 -0.000143629 -0.000103280 16 1 0.000825362 -0.001022000 0.000295648 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968282 RMS 0.001677468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005192252 RMS 0.000836268 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07559 0.00657 0.01005 0.01210 0.01765 Eigenvalues --- 0.01934 0.02182 0.02510 0.03052 0.03217 Eigenvalues --- 0.03372 0.03549 0.04106 0.04700 0.05292 Eigenvalues --- 0.06127 0.06763 0.07723 0.07918 0.08056 Eigenvalues --- 0.08506 0.10302 0.11061 0.11596 0.13892 Eigenvalues --- 0.14203 0.16542 0.16705 0.27722 0.28535 Eigenvalues --- 0.30713 0.35207 0.37791 0.38516 0.39081 Eigenvalues --- 0.39979 0.40126 0.40191 0.40422 0.42772 Eigenvalues --- 0.49764 0.53712 Eigenvectors required to have negative eigenvalues: R4 A17 A18 A25 A20 1 0.36189 0.21745 -0.21619 -0.21392 0.21193 R11 R7 R12 R15 D30 1 -0.18454 0.18021 -0.17912 0.17591 -0.17460 RFO step: Lambda0=2.897613161D-05 Lambda=-4.48541914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443620 RMS(Int)= 0.00021810 Iteration 2 RMS(Cart)= 0.00020740 RMS(Int)= 0.00010090 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 -0.00019 0.00000 -0.00089 -0.00089 2.03341 R2 2.03186 -0.00013 0.00000 -0.00153 -0.00154 2.03032 R3 2.63478 -0.00361 0.00000 -0.00909 -0.00910 2.62568 R4 3.80756 0.00054 0.00000 0.00735 0.00728 3.81484 R5 4.49507 0.00064 0.00000 0.02516 0.02518 4.52025 R6 4.52062 -0.00046 0.00000 -0.00224 -0.00218 4.51844 R7 2.62321 0.00250 0.00000 0.00237 0.00242 2.62563 R8 2.03286 0.00004 0.00000 0.00021 0.00021 2.03307 R9 2.03322 0.00020 0.00000 0.00020 0.00020 2.03342 R10 2.02934 0.00058 0.00000 0.00098 0.00099 2.03033 R11 4.51694 0.00047 0.00000 0.00168 0.00168 4.51862 R12 4.51983 0.00007 0.00000 0.00126 0.00123 4.52105 R13 2.03230 0.00039 0.00000 0.00113 0.00113 2.03343 R14 2.02587 0.00163 0.00000 0.00412 0.00417 2.03004 R15 2.61792 0.00519 0.00000 0.00770 0.00771 2.62563 R16 2.62909 -0.00152 0.00000 -0.00349 -0.00354 2.62555 R17 2.03325 -0.00008 0.00000 -0.00025 -0.00025 2.03300 R18 2.03427 -0.00035 0.00000 -0.00093 -0.00093 2.03333 R19 2.02793 0.00060 0.00000 0.00147 0.00145 2.02938 A1 1.97972 0.00067 0.00000 0.00663 0.00653 1.98625 A2 2.07441 -0.00029 0.00000 0.00315 0.00313 2.07755 A3 1.76500 -0.00037 0.00000 -0.00866 -0.00865 1.75635 A4 1.49614 -0.00012 0.00000 -0.00088 -0.00086 1.49528 A5 2.07327 -0.00027 0.00000 0.00056 0.00054 2.07382 A6 2.14742 -0.00034 0.00000 -0.00615 -0.00620 2.14122 A7 1.78215 0.00067 0.00000 -0.00444 -0.00460 1.77756 A8 1.58806 0.00020 0.00000 -0.00939 -0.00946 1.57860 A9 2.09554 0.00052 0.00000 0.00693 0.00691 2.10246 A10 2.06210 0.00008 0.00000 0.00131 0.00123 2.06333 A11 2.06510 -0.00051 0.00000 -0.00295 -0.00298 2.06212 A12 2.07849 0.00044 0.00000 -0.00265 -0.00265 2.07584 A13 2.06786 -0.00066 0.00000 0.00699 0.00714 2.07500 A14 1.56015 0.00055 0.00000 0.02013 0.02023 1.58037 A15 1.98306 0.00039 0.00000 0.00309 0.00286 1.98592 A16 1.51285 -0.00057 0.00000 -0.01984 -0.01981 1.49304 A17 2.15883 -0.00013 0.00000 -0.01616 -0.01648 2.14235 A18 0.98015 0.00033 0.00000 0.01471 0.01444 0.99460 A19 1.51246 0.00007 0.00000 -0.01772 -0.01781 1.49465 A20 2.15876 -0.00046 0.00000 -0.01773 -0.01802 2.14075 A21 1.57203 -0.00071 0.00000 0.00825 0.00827 1.58029 A22 1.99063 -0.00030 0.00000 -0.00478 -0.00512 1.98551 A23 2.07992 0.00036 0.00000 -0.00392 -0.00402 2.07590 A24 2.05292 0.00063 0.00000 0.02236 0.02252 2.07544 A25 0.98122 0.00022 0.00000 0.01475 0.01445 0.99566 A26 2.09601 -0.00023 0.00000 0.00670 0.00665 2.10266 A27 2.06613 0.00021 0.00000 -0.00352 -0.00353 2.06261 A28 2.06308 -0.00002 0.00000 -0.00037 -0.00036 2.06272 A29 1.77712 0.00037 0.00000 0.00149 0.00140 1.77853 A30 1.75430 0.00015 0.00000 0.00331 0.00332 1.75762 A31 1.58402 0.00000 0.00000 -0.00445 -0.00448 1.57954 A32 1.48651 0.00041 0.00000 0.00962 0.00966 1.49616 A33 2.13113 0.00005 0.00000 0.01198 0.01195 2.14308 A34 2.07535 -0.00012 0.00000 0.00203 0.00204 2.07740 A35 2.08002 -0.00046 0.00000 -0.00747 -0.00752 2.07251 A36 1.98867 0.00034 0.00000 -0.00292 -0.00299 1.98567 D1 3.10947 -0.00054 0.00000 -0.00536 -0.00538 3.10409 D2 0.34029 -0.00067 0.00000 -0.02036 -0.02038 0.31990 D3 -0.64010 -0.00012 0.00000 0.01501 0.01507 -0.62502 D4 2.87390 -0.00025 0.00000 0.00001 0.00007 2.87397 D5 1.18795 -0.00042 0.00000 0.00681 0.00688 1.19483 D6 -1.58124 -0.00054 0.00000 -0.00819 -0.00812 -1.58936 D7 1.61440 -0.00052 0.00000 0.00090 0.00094 1.61534 D8 -1.15478 -0.00064 0.00000 -0.01410 -0.01406 -1.16885 D9 -3.09565 -0.00031 0.00000 -0.01059 -0.01055 -3.10620 D10 1.04490 -0.00037 0.00000 -0.01453 -0.01450 1.03040 D11 -0.94818 -0.00051 0.00000 -0.01214 -0.01210 -0.96029 D12 -3.09081 -0.00057 0.00000 -0.01609 -0.01605 -3.10687 D13 -3.11089 -0.00025 0.00000 0.00736 0.00744 -3.10345 D14 0.63403 -0.00068 0.00000 -0.00681 -0.00671 0.62732 D15 -1.61236 -0.00061 0.00000 -0.00398 -0.00386 -1.61622 D16 -0.34233 0.00000 0.00000 0.02328 0.02331 -0.31902 D17 -2.88060 -0.00043 0.00000 0.00911 0.00916 -2.87143 D18 1.15620 -0.00037 0.00000 0.01194 0.01201 1.16821 D19 -1.87767 0.00021 0.00000 0.00241 0.00247 -1.87520 D20 1.83573 -0.00023 0.00000 -0.00900 -0.00904 1.82670 D21 0.04763 0.00030 0.00000 0.02481 0.02471 0.07233 D22 2.06614 -0.00106 0.00000 -0.03746 -0.03743 2.02871 D23 -2.13687 -0.00064 0.00000 -0.04070 -0.04091 -2.17779 D24 -0.10635 -0.00060 0.00000 -0.05537 -0.05520 -0.16154 D25 -2.14590 -0.00015 0.00000 -0.03184 -0.03198 -2.17788 D26 -0.10635 -0.00058 0.00000 -0.05527 -0.05505 -0.16140 D27 2.05650 -0.00055 0.00000 -0.02792 -0.02789 2.02860 D28 0.04767 0.00027 0.00000 0.02471 0.02455 0.07222 D29 1.84113 -0.00014 0.00000 -0.01370 -0.01364 1.82749 D30 -1.88125 0.00110 0.00000 0.00680 0.00701 -1.87424 D31 -1.62188 0.00020 0.00000 0.00714 0.00714 -1.61474 D32 1.15430 0.00010 0.00000 0.01555 0.01550 1.16980 D33 -3.12654 0.00052 0.00000 0.02268 0.02277 -3.10377 D34 -0.35036 0.00042 0.00000 0.03109 0.03114 -0.31922 D35 0.62620 -0.00057 0.00000 0.00076 0.00077 0.62697 D36 -2.88081 -0.00066 0.00000 0.00917 0.00914 -2.87167 D37 1.18749 -0.00040 0.00000 0.00677 0.00675 1.19424 D38 1.61126 -0.00050 0.00000 0.00416 0.00409 1.61535 D39 3.09306 -0.00003 0.00000 0.01261 0.01257 3.10563 D40 -0.62337 -0.00036 0.00000 -0.00401 -0.00401 -0.62738 D41 -1.58932 -0.00035 0.00000 -0.00097 -0.00097 -1.59029 D42 -1.16555 -0.00046 0.00000 -0.00359 -0.00363 -1.16918 D43 0.31625 0.00002 0.00000 0.00487 0.00485 0.32111 D44 2.88301 -0.00031 0.00000 -0.01175 -0.01173 2.87128 Item Value Threshold Converged? Maximum Force 0.005192 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.054684 0.001800 NO RMS Displacement 0.014396 0.001200 NO Predicted change in Energy=-2.146166D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295173 1.101564 0.848088 2 1 0 0.732851 1.819932 1.519086 3 1 0 -0.773671 1.027971 0.928670 4 6 0 0.890228 0.883946 -0.388490 5 6 0 0.376110 -0.068466 -1.259750 6 1 0 1.909951 1.198666 -0.524790 7 1 0 0.877118 -0.241863 -2.196119 8 1 0 -0.687982 -0.209935 -1.304953 9 6 0 0.794928 -1.788903 -0.289273 10 1 0 0.355694 -2.507917 -0.958576 11 1 0 1.863556 -1.716842 -0.372084 12 6 0 0.200783 -1.571208 0.947700 13 6 0 0.714816 -0.618251 1.818342 14 1 0 -0.818501 -1.887068 1.084338 15 1 0 0.216661 -0.445264 2.756253 16 1 0 1.778669 -0.478026 1.860933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076036 0.000000 3 H 1.074401 1.801500 0.000000 4 C 1.389451 2.130654 2.127020 0.000000 5 C 2.412157 3.378644 2.704321 1.389423 0.000000 6 H 2.121728 2.439050 3.056715 1.075854 2.120957 7 H 3.377966 4.251418 3.755248 2.129586 1.076040 8 H 2.705958 3.756903 2.555156 2.127727 1.074406 9 C 3.146132 4.037041 3.446544 2.676386 2.019192 10 H 4.036837 5.001133 4.164092 3.480726 2.458057 11 H 3.448487 4.166988 4.022552 2.777001 2.391148 12 C 2.676293 3.479858 2.775906 2.878979 2.676156 13 C 2.018727 2.456545 2.391058 2.675345 3.145097 14 H 3.198126 4.041973 2.919537 3.573163 3.198306 15 H 2.457628 2.632137 2.547791 3.479929 4.036791 16 H 2.392012 2.547784 3.106700 2.775644 3.445805 6 7 8 9 10 6 H 0.000000 7 H 2.436228 0.000000 8 H 3.056479 1.801314 0.000000 9 C 3.197547 2.456857 2.392439 0.000000 10 H 4.042603 2.634084 2.547539 1.076046 0.000000 11 H 2.919873 2.544745 3.106663 1.074251 1.800950 12 C 3.572350 3.479682 2.778023 1.389425 2.129626 13 C 3.196842 4.035332 3.448120 2.412236 3.378029 14 H 4.422160 4.042675 2.922075 2.121225 2.436737 15 H 4.041655 5.000357 4.167392 3.378608 4.251332 16 H 2.918938 4.162720 4.022322 2.703615 3.754324 11 12 13 14 15 11 H 0.000000 12 C 2.127875 0.000000 13 C 2.706376 1.389379 0.000000 14 H 3.056725 1.075815 2.121254 0.000000 15 H 3.757083 2.130462 1.075993 2.438373 0.000000 16 H 2.555042 2.125739 1.073900 3.055126 1.800706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980405 -1.203099 0.256949 2 1 0 1.307941 -2.122184 -0.196765 3 1 0 0.826276 -1.274071 1.317866 4 6 0 1.412375 0.004364 -0.277850 5 6 0 0.972466 1.209044 0.256679 6 1 0 1.802089 0.006197 -1.280636 7 1 0 1.294428 2.129213 -0.198835 8 1 0 0.819562 1.281076 1.317707 9 6 0 -0.980461 1.203079 -0.256331 10 1 0 -1.309452 2.120939 0.198830 11 1 0 -0.826613 1.276734 -1.316955 12 6 0 -1.412511 -0.004736 0.277539 13 6 0 -0.971831 -1.209142 -0.256858 14 1 0 -1.803365 -0.006301 1.279841 15 1 0 -1.294757 -2.130367 0.195717 16 1 0 -0.818773 -1.278296 -1.317543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912582 4.0361124 2.4727523 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 231.7872119044 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) = -231.619319564 A.U. after 12 cycles Convg = 0.8653D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139097 -0.000017277 -0.000015443 2 1 0.000052371 -0.000074985 -0.000005979 3 1 0.000092420 0.000076426 0.000003953 4 6 -0.000045023 -0.000248385 0.000071558 5 6 -0.000062047 0.000226659 -0.000233189 6 1 -0.000047342 0.000148408 0.000011729 7 1 -0.000001595 -0.000126320 0.000019617 8 1 0.000111315 -0.000006346 0.000087177 9 6 -0.000047248 -0.000262387 0.000104844 10 1 -0.000050043 0.000138225 -0.000122467 11 1 0.000007950 0.000044015 0.000112580 12 6 -0.000112081 0.000208962 -0.000164521 13 6 0.000097170 -0.000326291 0.000139607 14 1 0.000001879 -0.000117396 0.000032363 15 1 -0.000148890 0.000121661 -0.000081974 16 1 0.000290261 0.000215030 0.000040147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326291 RMS 0.000131068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252855 RMS 0.000058505 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06944 0.00761 0.00975 0.01331 0.01803 Eigenvalues --- 0.02022 0.02216 0.02654 0.03055 0.03154 Eigenvalues --- 0.03336 0.03558 0.04040 0.04691 0.05308 Eigenvalues --- 0.06196 0.06808 0.07862 0.07929 0.08519 Eigenvalues --- 0.08818 0.10328 0.11209 0.11593 0.13957 Eigenvalues --- 0.14350 0.16576 0.16726 0.27724 0.28606 Eigenvalues --- 0.30925 0.35243 0.37879 0.38536 0.39084 Eigenvalues --- 0.39982 0.40137 0.40192 0.40416 0.43000 Eigenvalues --- 0.49798 0.53746 Eigenvectors required to have negative eigenvalues: R4 A20 A25 A18 A17 1 -0.37272 -0.20634 0.20581 0.20558 -0.20539 R12 R11 D30 R7 D36 1 0.19329 0.19304 0.17698 -0.17630 -0.16696 RFO step: Lambda0=1.260048070D-07 Lambda=-6.82096546D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133426 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00003 0.00000 -0.00007 -0.00007 2.03334 R2 2.03032 -0.00009 0.00000 -0.00032 -0.00032 2.03001 R3 2.62568 -0.00005 0.00000 -0.00013 -0.00013 2.62555 R4 3.81484 0.00001 0.00000 0.00356 0.00356 3.81840 R5 4.52025 0.00004 0.00000 0.00000 0.00000 4.52025 R6 4.51844 -0.00002 0.00000 0.00216 0.00216 4.52060 R7 2.62563 -0.00002 0.00000 -0.00044 -0.00044 2.62519 R8 2.03307 0.00000 0.00000 -0.00003 -0.00003 2.03304 R9 2.03342 0.00000 0.00000 -0.00005 -0.00005 2.03337 R10 2.03033 -0.00007 0.00000 -0.00034 -0.00034 2.02999 R11 4.51862 0.00004 0.00000 -0.00008 -0.00008 4.51854 R12 4.52105 -0.00004 0.00000 -0.00277 -0.00277 4.51828 R13 2.03343 0.00000 0.00000 -0.00007 -0.00007 2.03336 R14 2.03004 0.00001 0.00000 -0.00009 -0.00009 2.02995 R15 2.62563 -0.00004 0.00000 -0.00054 -0.00054 2.62509 R16 2.62555 0.00011 0.00000 -0.00011 -0.00011 2.62544 R17 2.03300 0.00004 0.00000 0.00008 0.00008 2.03307 R18 2.03333 0.00002 0.00000 0.00002 0.00002 2.03335 R19 2.02938 0.00025 0.00000 0.00077 0.00077 2.03015 A1 1.98625 -0.00002 0.00000 0.00034 0.00034 1.98659 A2 2.07755 -0.00001 0.00000 -0.00070 -0.00070 2.07685 A3 1.75635 -0.00001 0.00000 -0.00083 -0.00083 1.75552 A4 1.49528 -0.00010 0.00000 -0.00194 -0.00194 1.49334 A5 2.07382 0.00003 0.00000 0.00107 0.00107 2.07489 A6 2.14122 0.00007 0.00000 -0.00038 -0.00038 2.14084 A7 1.77756 0.00001 0.00000 0.00007 0.00007 1.77763 A8 1.57860 0.00002 0.00000 0.00060 0.00060 1.57920 A9 2.10246 0.00007 0.00000 0.00080 0.00080 2.10325 A10 2.06333 -0.00012 0.00000 -0.00057 -0.00057 2.06276 A11 2.06212 0.00007 0.00000 0.00082 0.00082 2.06294 A12 2.07584 0.00008 0.00000 0.00107 0.00107 2.07691 A13 2.07500 -0.00004 0.00000 -0.00020 -0.00020 2.07480 A14 1.58037 0.00000 0.00000 0.00047 0.00047 1.58084 A15 1.98592 -0.00001 0.00000 0.00056 0.00056 1.98648 A16 1.49304 0.00000 0.00000 -0.00058 -0.00058 1.49246 A17 2.14235 -0.00003 0.00000 -0.00211 -0.00211 2.14024 A18 0.99460 0.00004 0.00000 0.00180 0.00180 0.99640 A19 1.49465 -0.00007 0.00000 -0.00276 -0.00276 1.49189 A20 2.14075 -0.00002 0.00000 -0.00030 -0.00030 2.14045 A21 1.58029 0.00004 0.00000 0.00063 0.00063 1.58092 A22 1.98551 0.00003 0.00000 0.00106 0.00105 1.98657 A23 2.07590 0.00007 0.00000 0.00119 0.00118 2.07708 A24 2.07544 -0.00007 0.00000 -0.00073 -0.00073 2.07471 A25 0.99566 0.00001 0.00000 0.00062 0.00062 0.99628 A26 2.10266 0.00000 0.00000 0.00050 0.00050 2.10316 A27 2.06261 -0.00002 0.00000 0.00013 0.00013 2.06273 A28 2.06272 0.00002 0.00000 0.00007 0.00007 2.06278 A29 1.77853 -0.00005 0.00000 -0.00127 -0.00127 1.77726 A30 1.75762 -0.00007 0.00000 -0.00285 -0.00285 1.75478 A31 1.57954 -0.00003 0.00000 -0.00076 -0.00076 1.57879 A32 1.49616 -0.00009 0.00000 -0.00349 -0.00349 1.49267 A33 2.14308 -0.00009 0.00000 -0.00258 -0.00258 2.14050 A34 2.07740 -0.00002 0.00000 -0.00051 -0.00052 2.07688 A35 2.07251 0.00016 0.00000 0.00283 0.00283 2.07533 A36 1.98567 -0.00004 0.00000 0.00122 0.00122 1.98689 D1 3.10409 0.00000 0.00000 -0.00146 -0.00146 3.10263 D2 0.31990 -0.00005 0.00000 -0.00490 -0.00490 0.31500 D3 -0.62502 -0.00001 0.00000 -0.00004 -0.00004 -0.62506 D4 2.87397 -0.00006 0.00000 -0.00347 -0.00347 2.87050 D5 1.19483 0.00002 0.00000 -0.00021 -0.00021 1.19462 D6 -1.58936 -0.00003 0.00000 -0.00365 -0.00365 -1.59300 D7 1.61534 0.00010 0.00000 0.00040 0.00040 1.61574 D8 -1.16885 0.00005 0.00000 -0.00304 -0.00304 -1.17188 D9 -3.10620 0.00000 0.00000 0.00072 0.00072 -3.10548 D10 1.03040 0.00006 0.00000 0.00280 0.00280 1.03320 D11 -0.96029 -0.00002 0.00000 -0.00031 -0.00031 -0.96060 D12 -3.10687 0.00005 0.00000 0.00177 0.00177 -3.10510 D13 -3.10345 0.00006 0.00000 0.00161 0.00161 -3.10184 D14 0.62732 0.00001 0.00000 -0.00118 -0.00118 0.62614 D15 -1.61622 0.00006 0.00000 0.00117 0.00117 -1.61505 D16 -0.31902 0.00007 0.00000 0.00477 0.00477 -0.31425 D17 -2.87143 0.00002 0.00000 0.00198 0.00198 -2.86945 D18 1.16821 0.00007 0.00000 0.00433 0.00433 1.17254 D19 -1.87520 0.00004 0.00000 0.00113 0.00113 -1.87406 D20 1.82670 -0.00004 0.00000 -0.00170 -0.00170 1.82500 D21 0.07233 -0.00002 0.00000 -0.00015 -0.00015 0.07218 D22 2.02871 -0.00002 0.00000 -0.00057 -0.00057 2.02814 D23 -2.17779 0.00006 0.00000 0.00049 0.00049 -2.17730 D24 -0.16154 0.00004 0.00000 0.00031 0.00031 -0.16123 D25 -2.17788 0.00005 0.00000 0.00080 0.00080 -2.17708 D26 -0.16140 0.00004 0.00000 0.00015 0.00015 -0.16125 D27 2.02860 -0.00002 0.00000 -0.00042 -0.00042 2.02818 D28 0.07222 -0.00002 0.00000 -0.00002 -0.00002 0.07220 D29 1.82749 -0.00009 0.00000 -0.00305 -0.00305 1.82444 D30 -1.87424 0.00000 0.00000 -0.00003 -0.00003 -1.87427 D31 -1.61474 0.00001 0.00000 -0.00095 -0.00095 -1.61569 D32 1.16980 0.00004 0.00000 0.00124 0.00124 1.17104 D33 -3.10377 0.00007 0.00000 0.00190 0.00191 -3.10186 D34 -0.31922 0.00010 0.00000 0.00409 0.00409 -0.31513 D35 0.62697 -0.00002 0.00000 -0.00119 -0.00119 0.62578 D36 -2.87167 0.00001 0.00000 0.00099 0.00099 -2.87068 D37 1.19424 0.00004 0.00000 0.00073 0.00073 1.19497 D38 1.61535 0.00002 0.00000 0.00061 0.00061 1.61595 D39 3.10563 -0.00009 0.00000 -0.00379 -0.00379 3.10184 D40 -0.62738 0.00008 0.00000 0.00304 0.00304 -0.62434 D41 -1.59029 0.00001 0.00000 -0.00146 -0.00146 -1.59175 D42 -1.16918 0.00000 0.00000 -0.00159 -0.00159 -1.17077 D43 0.32111 -0.00012 0.00000 -0.00599 -0.00599 0.31512 D44 2.87128 0.00006 0.00000 0.00084 0.00084 2.87212 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006473 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-3.347090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295207 1.101482 0.847896 2 1 0 0.734092 1.819205 1.518737 3 1 0 -0.773362 1.027833 0.929823 4 6 0 0.890035 0.883928 -0.388724 5 6 0 0.376926 -0.068355 -1.260347 6 1 0 1.908579 1.202091 -0.525719 7 1 0 0.878423 -0.242946 -2.196203 8 1 0 -0.686836 -0.211101 -1.304999 9 6 0 0.794184 -1.789486 -0.289114 10 1 0 0.353800 -2.506115 -0.960157 11 1 0 1.862797 -1.717501 -0.371588 12 6 0 0.200697 -1.571559 0.947812 13 6 0 0.715611 -0.619795 1.819147 14 1 0 -0.818336 -1.887989 1.085315 15 1 0 0.215104 -0.444802 2.755445 16 1 0 1.779462 -0.476554 1.862052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074233 1.801529 0.000000 4 C 1.389381 2.130133 2.127479 0.000000 5 C 2.412444 3.378425 2.705852 1.389190 0.000000 6 H 2.121299 2.437221 3.056432 1.075838 2.121243 7 H 3.378486 4.251361 3.757035 2.130013 1.076015 8 H 2.705964 3.756948 2.556731 2.127245 1.074225 9 C 3.146342 4.036655 3.446780 2.676985 2.019824 10 H 4.035747 4.999793 4.163089 3.479436 2.456283 11 H 3.448355 4.166004 4.022420 2.777408 2.391107 12 C 2.676578 3.479619 2.775960 2.879398 2.677059 13 C 2.020610 2.457500 2.392199 2.676995 3.146757 14 H 3.198951 4.042422 2.920311 3.574192 3.200289 15 H 2.456859 2.631449 2.545313 3.479491 4.036643 16 H 2.392013 2.545815 3.106307 2.776326 3.447189 6 7 8 9 10 6 H 0.000000 7 H 2.437184 0.000000 8 H 3.056234 1.801471 0.000000 9 C 3.201155 2.456801 2.390971 0.000000 10 H 4.044362 2.631535 2.543410 1.076008 0.000000 11 H 2.924016 2.544116 3.105017 1.074206 1.801498 12 C 3.575093 3.479850 2.777358 1.389138 2.130065 13 C 3.200131 4.036280 3.448793 2.412284 3.378408 14 H 4.424940 4.043948 2.922815 2.121080 2.437199 15 H 4.043038 4.999956 4.165972 3.378291 4.251347 16 H 2.921639 4.163638 4.022848 2.705934 3.757192 11 12 13 14 15 11 H 0.000000 12 C 2.127132 0.000000 13 C 2.705608 1.389322 0.000000 14 H 3.056159 1.075855 2.121278 0.000000 15 H 3.756727 2.130101 1.076004 2.437237 0.000000 16 H 2.556569 2.127761 1.074308 3.056799 1.801769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974852 -1.207619 0.257519 2 1 0 1.297686 -2.127868 -0.197114 3 1 0 0.819436 -1.278747 1.318068 4 6 0 1.412771 -0.002355 -0.277220 5 6 0 0.978814 1.204822 0.255937 6 1 0 1.806025 -0.003718 -1.278607 7 1 0 1.304004 2.123487 -0.200257 8 1 0 0.824627 1.277978 1.316519 9 6 0 -0.975039 1.207672 -0.256059 10 1 0 -1.296893 2.127516 0.200109 11 1 0 -0.820810 1.280089 -1.316666 12 6 0 -1.412717 0.002005 0.277334 13 6 0 -0.978987 -1.204608 -0.257622 14 1 0 -1.804727 0.002065 1.279229 15 1 0 -1.303992 -2.123823 0.197570 16 1 0 -0.823516 -1.276478 -1.318188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909620 4.0337665 2.4715345 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 231.7618728578 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) = -231.619321944 A.U. after 11 cycles Convg = 0.2832D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047133 0.000041391 -0.000152840 2 1 -0.000011677 -0.000008241 0.000014520 3 1 0.000003078 0.000004678 -0.000006414 4 6 -0.000016737 0.000078040 0.000212860 5 6 -0.000133418 -0.000089656 -0.000069461 6 1 0.000023181 -0.000035258 0.000020256 7 1 -0.000022614 0.000008002 0.000000936 8 1 -0.000019898 0.000035558 -0.000018728 9 6 0.000158077 -0.000020927 -0.000184661 10 1 0.000027179 -0.000021774 0.000024908 11 1 0.000034769 -0.000048499 0.000014051 12 6 -0.000017952 0.000136175 0.000139618 13 6 -0.000063719 0.000010421 -0.000054088 14 1 0.000003515 0.000007117 0.000024485 15 1 0.000053785 -0.000017782 0.000017986 16 1 -0.000064703 -0.000079245 0.000016571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212860 RMS 0.000070771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166431 RMS 0.000036118 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06717 0.00534 0.01028 0.01227 0.01797 Eigenvalues --- 0.02081 0.02180 0.02696 0.03034 0.03206 Eigenvalues --- 0.03586 0.03694 0.03986 0.04685 0.05737 Eigenvalues --- 0.06188 0.06947 0.07861 0.07950 0.08567 Eigenvalues --- 0.08875 0.10332 0.11299 0.11599 0.13972 Eigenvalues --- 0.14377 0.16586 0.16720 0.27822 0.28625 Eigenvalues --- 0.30952 0.35450 0.37997 0.38565 0.39084 Eigenvalues --- 0.39983 0.40135 0.40192 0.40419 0.43056 Eigenvalues --- 0.49800 0.53755 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A20 A25 1 -0.38364 0.21722 0.20979 -0.19630 0.19411 A18 A17 D30 R7 D36 1 0.19068 -0.18953 0.17435 -0.17048 -0.16617 RFO step: Lambda0=1.525988316D-07 Lambda=-1.19871094D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099235 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00000 0.00000 2.03335 R2 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R3 2.62555 -0.00013 0.00000 -0.00011 -0.00011 2.62544 R4 3.81840 -0.00001 0.00000 -0.00150 -0.00150 3.81690 R5 4.52025 0.00001 0.00000 0.00014 0.00014 4.52039 R6 4.52060 0.00001 0.00000 -0.00052 -0.00052 4.52008 R7 2.62519 0.00013 0.00000 0.00022 0.00022 2.62541 R8 2.03304 0.00001 0.00000 0.00003 0.00003 2.03307 R9 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R10 2.02999 -0.00004 0.00000 -0.00002 -0.00002 2.02997 R11 4.51854 0.00005 0.00000 0.00127 0.00127 4.51981 R12 4.51828 0.00005 0.00000 0.00107 0.00107 4.51935 R13 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.02995 -0.00004 0.00000 -0.00002 -0.00002 2.02994 R15 2.62509 0.00017 0.00000 0.00029 0.00029 2.62538 R16 2.62544 -0.00010 0.00000 -0.00003 -0.00003 2.62541 R17 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R18 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R19 2.03015 -0.00007 0.00000 -0.00019 -0.00019 2.02996 A1 1.98659 -0.00001 0.00000 -0.00016 -0.00016 1.98644 A2 2.07685 0.00002 0.00000 0.00015 0.00015 2.07700 A3 1.75552 -0.00002 0.00000 -0.00005 -0.00005 1.75547 A4 1.49334 0.00001 0.00000 -0.00024 -0.00024 1.49310 A5 2.07489 -0.00001 0.00000 -0.00027 -0.00027 2.07462 A6 2.14084 -0.00001 0.00000 0.00031 0.00031 2.14115 A7 1.77763 0.00000 0.00000 0.00006 0.00006 1.77769 A8 1.57920 0.00000 0.00000 0.00045 0.00045 1.57966 A9 2.10325 0.00002 0.00000 0.00003 0.00003 2.10328 A10 2.06276 0.00000 0.00000 0.00012 0.00012 2.06288 A11 2.06294 -0.00002 0.00000 -0.00010 -0.00010 2.06284 A12 2.07691 0.00001 0.00000 0.00023 0.00023 2.07715 A13 2.07480 0.00000 0.00000 0.00022 0.00022 2.07502 A14 1.58084 -0.00003 0.00000 -0.00152 -0.00152 1.57933 A15 1.98648 -0.00001 0.00000 0.00004 0.00004 1.98652 A16 1.49246 -0.00002 0.00000 0.00035 0.00035 1.49282 A17 2.14024 0.00005 0.00000 0.00041 0.00041 2.14065 A18 0.99640 -0.00005 0.00000 -0.00031 -0.00031 0.99609 A19 1.49189 0.00001 0.00000 0.00114 0.00114 1.49302 A20 2.14045 0.00005 0.00000 0.00056 0.00056 2.14100 A21 1.58092 -0.00005 0.00000 -0.00140 -0.00140 1.57953 A22 1.98657 -0.00001 0.00000 -0.00010 -0.00010 1.98647 A23 2.07708 0.00000 0.00000 -0.00002 -0.00002 2.07707 A24 2.07471 0.00001 0.00000 0.00001 0.00001 2.07473 A25 0.99628 -0.00005 0.00000 -0.00040 -0.00040 0.99588 A26 2.10316 0.00002 0.00000 0.00000 0.00000 2.10316 A27 2.06273 0.00001 0.00000 0.00016 0.00016 2.06289 A28 2.06278 -0.00002 0.00000 0.00004 0.00004 2.06283 A29 1.77726 0.00001 0.00000 0.00046 0.00046 1.77772 A30 1.75478 0.00001 0.00000 0.00074 0.00074 1.75551 A31 1.57879 0.00001 0.00000 0.00090 0.00090 1.57969 A32 1.49267 0.00002 0.00000 0.00044 0.00044 1.49311 A33 2.14050 0.00003 0.00000 0.00091 0.00091 2.14141 A34 2.07688 0.00003 0.00000 0.00017 0.00017 2.07705 A35 2.07533 -0.00005 0.00000 -0.00086 -0.00086 2.07447 A36 1.98689 0.00000 0.00000 -0.00050 -0.00050 1.98638 D1 3.10263 0.00000 0.00000 0.00021 0.00021 3.10283 D2 0.31500 -0.00001 0.00000 0.00006 0.00006 0.31506 D3 -0.62506 0.00000 0.00000 -0.00035 -0.00035 -0.62541 D4 2.87050 0.00000 0.00000 -0.00050 -0.00050 2.87000 D5 1.19462 0.00001 0.00000 0.00016 0.00016 1.19479 D6 -1.59300 0.00001 0.00000 0.00001 0.00001 -1.59299 D7 1.61574 -0.00001 0.00000 0.00023 0.00023 1.61597 D8 -1.17188 -0.00001 0.00000 0.00008 0.00008 -1.17180 D9 -3.10548 0.00001 0.00000 0.00119 0.00119 -3.10429 D10 1.03320 -0.00002 0.00000 0.00057 0.00057 1.03378 D11 -0.96060 0.00003 0.00000 0.00136 0.00136 -0.95924 D12 -3.10510 -0.00001 0.00000 0.00074 0.00074 -3.10436 D13 -3.10184 -0.00003 0.00000 -0.00058 -0.00058 -3.10242 D14 0.62614 -0.00003 0.00000 -0.00150 -0.00150 0.62464 D15 -1.61505 -0.00006 0.00000 -0.00103 -0.00103 -1.61607 D16 -0.31425 -0.00002 0.00000 -0.00039 -0.00039 -0.31464 D17 -2.86945 -0.00002 0.00000 -0.00131 -0.00131 -2.87077 D18 1.17254 -0.00006 0.00000 -0.00083 -0.00083 1.17171 D19 -1.87406 0.00000 0.00000 0.00075 0.00075 -1.87332 D20 1.82500 0.00000 0.00000 -0.00019 -0.00019 1.82481 D21 0.07218 0.00000 0.00000 -0.00092 -0.00092 0.07126 D22 2.02814 0.00000 0.00000 0.00129 0.00129 2.02943 D23 -2.17730 0.00001 0.00000 0.00164 0.00164 -2.17566 D24 -0.16123 0.00000 0.00000 0.00202 0.00202 -0.15922 D25 -2.17708 0.00000 0.00000 0.00123 0.00123 -2.17584 D26 -0.16125 0.00000 0.00000 0.00200 0.00200 -0.15925 D27 2.02818 -0.00001 0.00000 0.00117 0.00117 2.02935 D28 0.07220 0.00000 0.00000 -0.00091 -0.00091 0.07129 D29 1.82444 0.00003 0.00000 0.00083 0.00083 1.82527 D30 -1.87427 0.00003 0.00000 0.00065 0.00065 -1.87362 D31 -1.61569 -0.00004 0.00000 -0.00051 -0.00051 -1.61620 D32 1.17104 -0.00003 0.00000 0.00012 0.00012 1.17116 D33 -3.10186 -0.00002 0.00000 -0.00103 -0.00103 -3.10290 D34 -0.31513 -0.00001 0.00000 -0.00040 -0.00040 -0.31553 D35 0.62578 -0.00001 0.00000 -0.00082 -0.00082 0.62496 D36 -2.87068 0.00000 0.00000 -0.00018 -0.00018 -2.87086 D37 1.19497 0.00000 0.00000 -0.00024 -0.00024 1.19473 D38 1.61595 0.00000 0.00000 0.00004 0.00004 1.61599 D39 3.10184 0.00003 0.00000 0.00103 0.00103 3.10287 D40 -0.62434 -0.00002 0.00000 -0.00133 -0.00133 -0.62567 D41 -1.59175 -0.00002 0.00000 -0.00090 -0.00090 -1.59265 D42 -1.17077 -0.00001 0.00000 -0.00062 -0.00062 -1.17139 D43 0.31512 0.00002 0.00000 0.00037 0.00037 0.31549 D44 2.87212 -0.00004 0.00000 -0.00199 -0.00198 2.87014 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004041 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-5.230516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295783 1.101597 0.848018 2 1 0 0.735296 1.818964 1.518830 3 1 0 -0.772896 1.029259 0.929819 4 6 0 0.890106 0.883518 -0.388688 5 6 0 0.375854 -0.068287 -1.260345 6 1 0 1.908901 1.200765 -0.526055 7 1 0 0.876514 -0.243098 -2.196590 8 1 0 -0.687928 -0.211138 -1.303950 9 6 0 0.795158 -1.789212 -0.289265 10 1 0 0.355939 -2.506674 -0.960154 11 1 0 1.863751 -1.716327 -0.371108 12 6 0 0.200634 -1.571219 0.947323 13 6 0 0.714736 -0.619294 1.818934 14 1 0 -0.818257 -1.888269 1.084433 15 1 0 0.214168 -0.444828 2.755291 16 1 0 1.778626 -0.477422 1.862882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074243 1.801447 0.000000 4 C 1.389324 2.130176 2.127270 0.000000 5 C 2.412516 3.378569 2.705745 1.389308 0.000000 6 H 2.121335 2.437431 3.056308 1.075852 2.121299 7 H 3.378622 4.251633 3.756844 2.130248 1.075998 8 H 2.705905 3.756989 2.556468 2.127480 1.074216 9 C 3.146356 4.036300 3.448005 2.676263 2.019999 10 H 4.036425 5.000042 4.165224 3.479269 2.456877 11 H 3.447534 4.164560 4.022756 2.776236 2.391781 12 C 2.676352 3.479343 2.776788 2.878547 2.676436 13 C 2.019817 2.456743 2.391923 2.676339 3.146492 14 H 3.199418 4.042994 2.921974 3.573709 3.199410 15 H 2.456782 2.631570 2.545500 3.479367 4.036491 16 H 2.392086 2.545643 3.106599 2.776904 3.448146 6 7 8 9 10 6 H 0.000000 7 H 2.437469 0.000000 8 H 3.056487 1.801473 0.000000 9 C 3.199446 2.456618 2.391537 0.000000 10 H 4.042925 2.631264 2.545062 1.075992 0.000000 11 H 2.921554 2.545078 3.105939 1.074198 1.801422 12 C 3.573922 3.479211 2.776256 1.389291 2.130179 13 C 3.199628 4.036350 3.447675 2.412401 3.378501 14 H 4.424161 4.042765 2.921323 2.121313 2.437519 15 H 4.043182 5.000051 4.164832 3.378496 4.251569 16 H 2.922380 4.165096 4.022887 2.705501 3.756519 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 C 2.705551 1.389305 0.000000 14 H 3.056360 1.075853 2.121287 0.000000 15 H 3.756622 2.130185 1.075997 2.437456 0.000000 16 H 2.555943 2.127134 1.074207 3.056186 1.801384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976164 -1.206721 0.256688 2 1 0 1.299674 -2.126375 -0.198673 3 1 0 0.822186 -1.278602 1.317406 4 6 0 1.412240 -0.000639 -0.277562 5 6 0 0.977418 1.205795 0.256874 6 1 0 1.804739 -0.000744 -1.279263 7 1 0 1.301487 2.125257 -0.198472 8 1 0 0.822709 1.277866 1.317445 9 6 0 -0.976161 1.206627 -0.256862 10 1 0 -1.299703 2.126405 0.198209 11 1 0 -0.821689 1.278277 -1.317477 12 6 0 -1.412266 0.000684 0.277594 13 6 0 -0.977322 -1.205773 -0.256686 14 1 0 -1.804471 0.000914 1.279409 15 1 0 -1.301743 -2.125163 0.198553 16 1 0 -0.823630 -1.277666 -1.317408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904730 4.0351980 2.4720845 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 231.7722034551 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) = -231.619322335 A.U. after 10 cycles Convg = 0.3394D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003501 -0.000023935 -0.000007596 2 1 0.000000350 0.000002152 -0.000007557 3 1 -0.000001827 -0.000007166 0.000010429 4 6 -0.000035667 0.000061591 -0.000117031 5 6 0.000035581 0.000043243 0.000052488 6 1 0.000006622 -0.000031988 0.000015408 7 1 -0.000005669 0.000028426 -0.000001411 8 1 -0.000016961 0.000041359 -0.000006388 9 6 -0.000016632 -0.000057769 0.000097740 10 1 -0.000007624 0.000004190 -0.000002798 11 1 0.000032891 -0.000008283 0.000002683 12 6 -0.000010176 -0.000088895 -0.000017222 13 6 0.000005453 -0.000009112 0.000003858 14 1 -0.000003871 0.000012058 -0.000016786 15 1 -0.000009150 -0.000001758 -0.000004033 16 1 0.000030180 0.000035886 -0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117031 RMS 0.000033940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083034 RMS 0.000018471 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06952 0.00264 0.01053 0.01372 0.01842 Eigenvalues --- 0.02072 0.02171 0.02685 0.02986 0.03308 Eigenvalues --- 0.03564 0.03739 0.03986 0.04668 0.06023 Eigenvalues --- 0.06162 0.06956 0.07854 0.07956 0.08581 Eigenvalues --- 0.09065 0.10332 0.11341 0.11634 0.13969 Eigenvalues --- 0.14387 0.16648 0.16936 0.27894 0.28673 Eigenvalues --- 0.30975 0.35669 0.38078 0.38577 0.39084 Eigenvalues --- 0.39983 0.40133 0.40192 0.40421 0.43074 Eigenvalues --- 0.49801 0.53810 Eigenvectors required to have negative eigenvalues: R4 R12 R11 A20 A25 1 -0.38221 0.23117 0.22040 -0.19752 0.19639 A18 A17 D30 R7 R16 1 0.19136 -0.18712 0.18439 -0.17252 0.16138 RFO step: Lambda0=5.272901549D-08 Lambda=-3.25214507D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042330 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00001 0.00001 2.03335 R2 2.03003 0.00001 0.00000 0.00005 0.00005 2.03008 R3 2.62544 0.00000 0.00000 -0.00004 -0.00004 2.62540 R4 3.81690 0.00003 0.00000 0.00074 0.00074 3.81765 R5 4.52039 0.00000 0.00000 -0.00038 -0.00038 4.52000 R6 4.52008 0.00000 0.00000 -0.00015 -0.00015 4.51993 R7 2.62541 -0.00008 0.00000 -0.00013 -0.00013 2.62528 R8 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R9 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R10 2.02997 0.00001 0.00000 0.00002 0.00002 2.02999 R11 4.51981 0.00005 0.00000 -0.00003 -0.00003 4.51978 R12 4.51935 0.00005 0.00000 0.00094 0.00094 4.52029 R13 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R14 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R15 2.62538 -0.00006 0.00000 -0.00002 -0.00002 2.62536 R16 2.62541 0.00003 0.00000 0.00002 0.00002 2.62542 R17 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R18 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R19 2.02996 0.00003 0.00000 0.00011 0.00011 2.03007 A1 1.98644 0.00000 0.00000 0.00011 0.00011 1.98655 A2 2.07700 -0.00002 0.00000 -0.00003 -0.00003 2.07698 A3 1.75547 0.00000 0.00000 -0.00015 -0.00015 1.75532 A4 1.49310 -0.00001 0.00000 -0.00036 -0.00036 1.49275 A5 2.07462 0.00001 0.00000 0.00016 0.00016 2.07478 A6 2.14115 -0.00001 0.00000 -0.00042 -0.00042 2.14073 A7 1.77769 0.00002 0.00000 0.00018 0.00018 1.77787 A8 1.57966 0.00001 0.00000 0.00028 0.00028 1.57994 A9 2.10328 -0.00003 0.00000 -0.00045 -0.00045 2.10283 A10 2.06288 0.00001 0.00000 0.00005 0.00005 2.06292 A11 2.06284 0.00001 0.00000 0.00013 0.00013 2.06297 A12 2.07715 -0.00002 0.00000 0.00002 0.00002 2.07716 A13 2.07502 0.00000 0.00000 -0.00075 -0.00075 2.07427 A14 1.57933 0.00002 0.00000 0.00002 0.00002 1.57935 A15 1.98652 0.00000 0.00000 0.00008 0.00008 1.98660 A16 1.49282 0.00001 0.00000 0.00060 0.00060 1.49341 A17 2.14065 -0.00002 0.00000 0.00065 0.00065 2.14130 A18 0.99609 0.00003 0.00000 -0.00041 -0.00041 0.99568 A19 1.49302 0.00001 0.00000 0.00050 0.00050 1.49353 A20 2.14100 -0.00003 0.00000 -0.00008 -0.00008 2.14092 A21 1.57953 0.00000 0.00000 -0.00049 -0.00049 1.57904 A22 1.98647 0.00000 0.00000 0.00003 0.00003 1.98650 A23 2.07707 -0.00001 0.00000 0.00011 0.00011 2.07717 A24 2.07473 0.00002 0.00000 -0.00005 -0.00005 2.07468 A25 0.99588 0.00003 0.00000 0.00002 0.00002 0.99590 A26 2.10316 -0.00003 0.00000 -0.00017 -0.00017 2.10299 A27 2.06289 0.00001 0.00000 0.00007 0.00007 2.06296 A28 2.06283 0.00001 0.00000 0.00008 0.00008 2.06291 A29 1.77772 0.00001 0.00000 0.00019 0.00019 1.77791 A30 1.75551 0.00000 0.00000 -0.00017 -0.00017 1.75535 A31 1.57969 0.00000 0.00000 0.00028 0.00028 1.57996 A32 1.49311 -0.00001 0.00000 -0.00033 -0.00033 1.49277 A33 2.14141 -0.00002 0.00000 -0.00063 -0.00063 2.14078 A34 2.07705 -0.00002 0.00000 -0.00009 -0.00009 2.07696 A35 2.07447 0.00002 0.00000 0.00030 0.00030 2.07477 A36 1.98638 0.00000 0.00000 0.00013 0.00013 1.98652 D1 3.10283 0.00000 0.00000 -0.00054 -0.00054 3.10230 D2 0.31506 0.00002 0.00000 0.00032 0.00032 0.31538 D3 -0.62541 0.00000 0.00000 -0.00004 -0.00004 -0.62545 D4 2.87000 0.00001 0.00000 0.00082 0.00082 2.87082 D5 1.19479 -0.00001 0.00000 -0.00046 -0.00046 1.19432 D6 -1.59299 0.00001 0.00000 0.00040 0.00040 -1.59259 D7 1.61597 0.00000 0.00000 -0.00029 -0.00029 1.61569 D8 -1.17180 0.00002 0.00000 0.00057 0.00057 -1.17123 D9 -3.10429 -0.00001 0.00000 0.00027 0.00027 -3.10402 D10 1.03378 0.00000 0.00000 0.00036 0.00036 1.03413 D11 -0.95924 -0.00002 0.00000 0.00025 0.00025 -0.95899 D12 -3.10436 0.00000 0.00000 0.00034 0.00034 -3.10402 D13 -3.10242 0.00000 0.00000 -0.00068 -0.00068 -3.10310 D14 0.62464 0.00002 0.00000 0.00049 0.00049 0.62513 D15 -1.61607 0.00003 0.00000 0.00001 0.00001 -1.61606 D16 -0.31464 -0.00002 0.00000 -0.00156 -0.00156 -0.31620 D17 -2.87077 0.00000 0.00000 -0.00039 -0.00039 -2.87115 D18 1.17171 0.00001 0.00000 -0.00086 -0.00086 1.17084 D19 -1.87332 -0.00002 0.00000 -0.00054 -0.00054 -1.87386 D20 1.82481 0.00001 0.00000 0.00058 0.00058 1.82538 D21 0.07126 0.00000 0.00000 -0.00064 -0.00064 0.07062 D22 2.02943 0.00001 0.00000 0.00082 0.00082 2.03025 D23 -2.17566 -0.00001 0.00000 0.00081 0.00081 -2.17484 D24 -0.15922 0.00000 0.00000 0.00146 0.00146 -0.15776 D25 -2.17584 0.00000 0.00000 0.00117 0.00117 -2.17468 D26 -0.15925 0.00000 0.00000 0.00152 0.00152 -0.15772 D27 2.02935 0.00001 0.00000 0.00104 0.00104 2.03039 D28 0.07129 0.00000 0.00000 -0.00070 -0.00070 0.07059 D29 1.82527 0.00000 0.00000 -0.00006 -0.00006 1.82521 D30 -1.87362 0.00000 0.00000 0.00013 0.00013 -1.87349 D31 -1.61620 0.00003 0.00000 0.00037 0.00037 -1.61583 D32 1.17116 0.00002 0.00000 0.00034 0.00034 1.17150 D33 -3.10290 0.00002 0.00000 0.00007 0.00007 -3.10283 D34 -0.31553 0.00000 0.00000 0.00004 0.00004 -0.31549 D35 0.62496 0.00000 0.00000 -0.00009 -0.00009 0.62487 D36 -2.87086 -0.00001 0.00000 -0.00012 -0.00012 -2.87098 D37 1.19473 -0.00001 0.00000 -0.00036 -0.00036 1.19437 D38 1.61599 -0.00001 0.00000 -0.00025 -0.00025 1.61574 D39 3.10287 -0.00001 0.00000 -0.00047 -0.00047 3.10240 D40 -0.62567 0.00001 0.00000 0.00019 0.00019 -0.62548 D41 -1.59265 0.00001 0.00000 -0.00033 -0.00033 -1.59298 D42 -1.17139 0.00001 0.00000 -0.00022 -0.00022 -1.17160 D43 0.31549 0.00001 0.00000 -0.00044 -0.00044 0.31505 D44 2.87014 0.00002 0.00000 0.00022 0.00022 2.87036 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.362403D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3919 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3918 -DE/DX = 0.0 ! ! R12 R(8,9) 2.3915 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0034 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5809 -DE/DX = 0.0 ! ! A4 A(2,1,16) 85.5484 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8669 -DE/DX = 0.0 ! ! A6 A(3,1,16) 122.6787 -DE/DX = 0.0 ! ! A7 A(4,1,13) 101.8543 -DE/DX = 0.0 ! ! A8 A(4,1,16) 90.5077 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.5093 -DE/DX = 0.0 ! ! A10 A(1,4,6) 118.1942 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1923 -DE/DX = 0.0 ! ! A12 A(4,5,7) 119.0117 -DE/DX = 0.0 ! ! A13 A(4,5,8) 118.8898 -DE/DX = 0.0 ! ! A14 A(4,5,11) 90.4888 -DE/DX = 0.0 ! ! A15 A(7,5,8) 113.8193 -DE/DX = 0.0 ! ! A16 A(7,5,11) 85.5321 -DE/DX = 0.0 ! ! A17 A(8,5,11) 122.6501 -DE/DX = 0.0 ! ! A18 A(5,8,9) 57.0716 -DE/DX = 0.0 ! ! A19 A(8,9,10) 85.5439 -DE/DX = 0.0 ! ! A20 A(8,9,11) 122.6704 -DE/DX = 0.0 ! ! A21 A(8,9,12) 90.5002 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8163 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0071 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8731 -DE/DX = 0.0 ! ! A25 A(5,11,9) 57.0598 -DE/DX = 0.0 ! ! A26 A(9,12,13) 120.5022 -DE/DX = 0.0 ! ! A27 A(9,12,14) 118.1948 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1912 -DE/DX = 0.0 ! ! A29 A(1,13,12) 101.8557 -DE/DX = 0.0 ! ! A30 A(1,13,15) 100.5836 -DE/DX = 0.0 ! ! A31 A(3,13,12) 90.5094 -DE/DX = 0.0 ! ! A32 A(3,13,15) 85.5487 -DE/DX = 0.0 ! ! A33 A(3,13,16) 122.6938 -DE/DX = 0.0 ! ! A34 A(12,13,15) 119.0061 -DE/DX = 0.0 ! ! A35 A(12,13,16) 118.8585 -DE/DX = 0.0 ! ! A36 A(15,13,16) 113.8114 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7793 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0516 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8334 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.439 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4562 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2715 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) 92.5884 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) -67.1392 -DE/DX = 0.0 ! ! D9 D(2,1,13,12) -177.8625 -DE/DX = 0.0 ! ! D10 D(2,1,13,15) 59.231 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.9603 -DE/DX = 0.0 ! ! D12 D(4,1,13,15) -177.8669 -DE/DX = 0.0 ! ! D13 D(1,4,5,7) -177.7556 -DE/DX = 0.0 ! ! D14 D(1,4,5,8) 35.7892 -DE/DX = 0.0 ! ! D15 D(1,4,5,11) -92.5943 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) -18.0275 -DE/DX = 0.0 ! ! D17 D(6,4,5,8) -164.4827 -DE/DX = 0.0 ! ! D18 D(6,4,5,11) 67.1338 -DE/DX = 0.0 ! ! D19 D(4,5,8,9) -107.3332 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 104.5537 -DE/DX = 0.0 ! ! D21 D(11,5,8,9) 4.0831 -DE/DX = 0.0 ! ! D22 D(4,5,11,9) 116.2779 -DE/DX = 0.0 ! ! D23 D(7,5,11,9) -124.656 -DE/DX = 0.0 ! ! D24 D(8,5,11,9) -9.1224 -DE/DX = 0.0 ! ! D25 D(5,8,9,10) -124.6667 -DE/DX = 0.0 ! ! D26 D(5,8,9,11) -9.1242 -DE/DX = 0.0 ! ! D27 D(5,8,9,12) 116.2733 -DE/DX = 0.0 ! ! D28 D(8,9,11,5) 4.0846 -DE/DX = 0.0 ! ! D29 D(10,9,11,5) 104.5801 -DE/DX = 0.0 ! ! D30 D(12,9,11,5) -107.3504 -DE/DX = 0.0 ! ! D31 D(8,9,12,13) -92.6015 -DE/DX = 0.0 ! ! D32 D(8,9,12,14) 67.1027 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.7829 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -18.0787 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 35.8076 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -164.4882 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4529 -DE/DX = 0.0 ! ! D38 D(9,12,13,3) 92.5892 -DE/DX = 0.0 ! ! D39 D(9,12,13,15) 177.7813 -DE/DX = 0.0 ! ! D40 D(9,12,13,16) -35.8484 -DE/DX = 0.0 ! ! D41 D(14,12,13,1) -91.252 -DE/DX = 0.0 ! ! D42 D(14,12,13,3) -67.1157 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 18.0764 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) 164.4467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295783 1.101597 0.848018 2 1 0 0.735296 1.818964 1.518830 3 1 0 -0.772896 1.029259 0.929819 4 6 0 0.890106 0.883518 -0.388688 5 6 0 0.375854 -0.068287 -1.260345 6 1 0 1.908901 1.200765 -0.526055 7 1 0 0.876514 -0.243098 -2.196590 8 1 0 -0.687928 -0.211138 -1.303950 9 6 0 0.795158 -1.789212 -0.289265 10 1 0 0.355939 -2.506674 -0.960154 11 1 0 1.863751 -1.716327 -0.371108 12 6 0 0.200634 -1.571219 0.947323 13 6 0 0.714736 -0.619294 1.818934 14 1 0 -0.818257 -1.888269 1.084433 15 1 0 0.214168 -0.444828 2.755291 16 1 0 1.778626 -0.477422 1.862882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074243 1.801447 0.000000 4 C 1.389324 2.130176 2.127270 0.000000 5 C 2.412516 3.378569 2.705745 1.389308 0.000000 6 H 2.121335 2.437431 3.056308 1.075852 2.121299 7 H 3.378622 4.251633 3.756844 2.130248 1.075998 8 H 2.705905 3.756989 2.556468 2.127480 1.074216 9 C 3.146356 4.036300 3.448005 2.676263 2.019999 10 H 4.036425 5.000042 4.165224 3.479269 2.456877 11 H 3.447534 4.164560 4.022756 2.776236 2.391781 12 C 2.676352 3.479343 2.776788 2.878547 2.676436 13 C 2.019817 2.456743 2.391923 2.676339 3.146492 14 H 3.199418 4.042994 2.921974 3.573709 3.199410 15 H 2.456782 2.631570 2.545500 3.479367 4.036491 16 H 2.392086 2.545643 3.106599 2.776904 3.448146 6 7 8 9 10 6 H 0.000000 7 H 2.437469 0.000000 8 H 3.056487 1.801473 0.000000 9 C 3.199446 2.456618 2.391537 0.000000 10 H 4.042925 2.631264 2.545062 1.075992 0.000000 11 H 2.921554 2.545078 3.105939 1.074198 1.801422 12 C 3.573922 3.479211 2.776256 1.389291 2.130179 13 C 3.199628 4.036350 3.447675 2.412401 3.378501 14 H 4.424161 4.042765 2.921323 2.121313 2.437519 15 H 4.043182 5.000051 4.164832 3.378496 4.251569 16 H 2.922380 4.165096 4.022887 2.705501 3.756519 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 C 2.705551 1.389305 0.000000 14 H 3.056360 1.075853 2.121287 0.000000 15 H 3.756622 2.130185 1.075997 2.437456 0.000000 16 H 2.555943 2.127134 1.074207 3.056186 1.801384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976164 -1.206721 0.256688 2 1 0 1.299674 -2.126375 -0.198673 3 1 0 0.822186 -1.278602 1.317406 4 6 0 1.412240 -0.000639 -0.277562 5 6 0 0.977418 1.205795 0.256874 6 1 0 1.804739 -0.000744 -1.279263 7 1 0 1.301487 2.125257 -0.198472 8 1 0 0.822709 1.277866 1.317445 9 6 0 -0.976161 1.206627 -0.256862 10 1 0 -1.299703 2.126405 0.198209 11 1 0 -0.821689 1.278277 -1.317477 12 6 0 -1.412266 0.000684 0.277594 13 6 0 -0.977322 -1.205773 -0.256686 14 1 0 -1.804471 0.000914 1.279409 15 1 0 -1.301743 -2.125163 0.198553 16 1 0 -0.823630 -1.277666 -1.317408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904730 4.0351980 2.4720845 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03220 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47897 -0.33722 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20693 0.28001 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34120 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88004 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93604 0.97945 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12140 1.14701 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38375 1.40630 1.41959 1.43382 Alpha virt. eigenvalues -- 1.45976 1.48853 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77739 1.95873 2.00069 2.28242 2.30845 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373293 0.387635 0.397094 0.438344 -0.112813 -0.042363 2 H 0.387635 0.471755 -0.024077 -0.044475 0.003384 -0.002379 3 H 0.397094 -0.024077 0.474407 -0.049732 0.000557 0.002274 4 C 0.438344 -0.044475 -0.049732 5.303934 0.438547 0.407695 5 C -0.112813 0.003384 0.000557 0.438547 5.373354 -0.042368 6 H -0.042363 -0.002379 0.002274 0.407695 -0.042368 0.468680 7 H 0.003383 -0.000062 -0.000042 -0.044472 0.387631 -0.002375 8 H 0.000563 -0.000042 0.001852 -0.049692 0.397098 0.002272 9 C -0.018442 0.000187 0.000460 -0.055897 0.093143 0.000216 10 H 0.000187 0.000000 -0.000011 0.001086 -0.010550 -0.000016 11 H 0.000462 -0.000011 -0.000005 -0.006406 -0.021041 0.000398 12 C -0.055898 0.001087 -0.006399 -0.052745 -0.055878 0.000010 13 C 0.093403 -0.010561 -0.021038 -0.055892 -0.018437 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000215 0.000004 15 H -0.010562 -0.000293 -0.000564 0.001086 0.000187 -0.000016 16 H -0.021027 -0.000563 0.000960 -0.006395 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000563 -0.018442 0.000187 0.000462 -0.055898 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001087 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006399 4 C -0.044472 -0.049692 -0.055897 0.001086 -0.006406 -0.052745 5 C 0.387631 0.397098 0.093143 -0.010550 -0.021041 -0.055878 6 H -0.002375 0.002272 0.000216 -0.000016 0.000398 0.000010 7 H 0.471725 -0.024073 -0.010553 -0.000294 -0.000564 0.001087 8 H -0.024073 0.474333 -0.021052 -0.000565 0.000962 -0.006408 9 C -0.010553 -0.021052 5.373442 0.387639 0.397097 0.438545 10 H -0.000294 -0.000565 0.387639 0.471743 -0.024079 -0.044473 11 H -0.000564 0.000962 0.397097 -0.024079 0.474385 -0.049723 12 C 0.001087 -0.006408 0.438545 -0.044473 -0.049723 5.303950 13 C 0.000187 0.000461 -0.112856 0.003385 0.000557 0.438351 14 H -0.000016 0.000398 -0.042373 -0.002378 0.002274 0.407693 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049747 13 14 15 16 1 C 0.093403 0.000219 -0.010562 -0.021027 2 H -0.010561 -0.000016 -0.000293 -0.000563 3 H -0.021038 0.000397 -0.000564 0.000960 4 C -0.055892 0.000010 0.001086 -0.006395 5 C -0.018437 0.000215 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112856 -0.042373 0.003386 0.000553 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001855 12 C 0.438351 0.407693 -0.044469 -0.049747 13 C 5.373342 -0.042378 0.387637 0.397091 14 H -0.042378 0.468736 -0.002380 0.002275 15 H 0.387637 -0.002380 0.471762 -0.024083 16 H 0.397091 0.002275 -0.024083 0.474431 Mulliken atomic charges: 1 1 C -0.433477 2 H 0.218432 3 H 0.223865 4 C -0.224996 5 C -0.433490 6 H 0.207354 7 H 0.218449 8 H 0.223908 9 C -0.433493 10 H 0.218429 11 H 0.223881 12 C -0.224984 13 C -0.433471 14 H 0.207319 15 H 0.218423 16 H 0.223852 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 4 C -0.017642 5 C 0.008867 9 C 0.008816 12 C -0.017665 13 C 0.008804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6409 ZZ= -36.8781 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4095 YY= 3.3234 ZZ= 2.0861 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0046 ZZZ= 0.0003 XYY= -0.0010 XXY= -0.0038 XXZ= -0.0030 XZZ= -0.0003 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4953 YYYY= -308.2362 ZZZZ= -86.4927 XXXY= 0.0268 XXXZ= -13.2450 YYYX= 0.0078 YYYZ= 0.0053 ZZZX= -2.6547 ZZZY= 0.0016 XXYY= -111.4655 XXZZ= -73.4418 YYZZ= -68.8280 XXYZ= 0.0022 YYXZ= -4.0255 ZZXY= 0.0013 N-N= 2.317722034551D+02 E-N=-1.001885588092D+03 KE= 2.312271423755D+02 1|1|UNPC-CHWS-LAP80|FTS|RHF|3-21G|C6H10|NHT10|30-Oct-2012|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair||0,1|C,0.29578 28403,1.1015965057,0.8480178891|H,0.7352963284,1.8189636333,1.51882977 86|H,-0.7728960609,1.0292586904,0.9298192115|C,0.8901064894,0.88351807 31,-0.3886879957|C,0.37585383,-0.0682870823,-1.2603454395|H,1.90890127 2,1.2007653589,-0.5260547654|H,0.8765137087,-0.2430982617,-2.196589731 1|H,-0.687928246,-0.2111375848,-1.3039500462|C,0.7951584675,-1.7892115 513,-0.2892647243|H,0.355938588,-2.5066744107,-0.9601540419|H,1.863751 0538,-1.7163272518,-0.371108482|C,0.2006339991,-1.5712194612,0.9473230 444|C,0.7147355301,-0.6192936885,1.8189338635|H,-0.8182574677,-1.88826 90525,1.0844331469|H,0.2141682023,-0.4448275932,2.7552905664|H,1.77862 5765,-0.4774223033,1.8628822159||Version=EM64W-G09RevC.01|State=1-A|HF =-231.6193223|RMSD=3.394e-009|RMSF=3.394e-005|Dipole=0.00006,-0.000046 1,-0.0001818|Quadrupole=1.6832917,-2.5589644,0.8756727,1.0649077,-0.62 09476,2.8318824|PG=C01 [X(C6H10)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 21:21:52 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nht10\Desktop\module 3\chair.chk ----- Chair ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2957828403,1.1015965057,0.8480178891 H,0,0.7352963284,1.8189636333,1.5188297786 H,0,-0.7728960609,1.0292586904,0.9298192115 C,0,0.8901064894,0.8835180731,-0.3886879957 C,0,0.37585383,-0.0682870823,-1.2603454395 H,0,1.908901272,1.2007653589,-0.5260547654 H,0,0.8765137087,-0.2430982617,-2.1965897311 H,0,-0.687928246,-0.2111375848,-1.3039500462 C,0,0.7951584675,-1.7892115513,-0.2892647243 H,0,0.355938588,-2.5066744107,-0.9601540419 H,0,1.8637510538,-1.7163272518,-0.371108482 C,0,0.2006339991,-1.5712194612,0.9473230444 C,0,0.7147355301,-0.6192936885,1.8189338635 H,0,-0.8182574677,-1.8882690525,1.0844331469 H,0,0.2141682023,-0.4448275932,2.7552905664 H,0,1.778625765,-0.4774223033,1.8628822159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0198 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.3919 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.3918 calculate D2E/DX2 analytically ! ! R12 R(8,9) 2.3915 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0034 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5809 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.5484 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8669 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 122.6787 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 101.8543 calculate D2E/DX2 analytically ! ! A8 A(4,1,16) 90.5077 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.5093 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 118.1942 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.1923 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 119.0117 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 118.8898 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 90.4888 calculate D2E/DX2 analytically ! ! A15 A(7,5,8) 113.8193 calculate D2E/DX2 analytically ! ! A16 A(7,5,11) 85.5321 calculate D2E/DX2 analytically ! ! A17 A(8,5,11) 122.6501 calculate D2E/DX2 analytically ! ! A18 A(5,8,9) 57.0716 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 85.5439 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 122.6704 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 90.5002 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8163 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.0071 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.8731 calculate D2E/DX2 analytically ! ! A25 A(5,11,9) 57.0598 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 120.5022 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 118.1948 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 118.1912 calculate D2E/DX2 analytically ! ! A29 A(1,13,12) 101.8557 calculate D2E/DX2 analytically ! ! A30 A(1,13,15) 100.5836 calculate D2E/DX2 analytically ! ! A31 A(3,13,12) 90.5094 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 85.5487 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 122.6938 calculate D2E/DX2 analytically ! ! A34 A(12,13,15) 119.0061 calculate D2E/DX2 analytically ! ! A35 A(12,13,16) 118.8585 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 113.8114 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7793 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0516 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8334 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.439 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4562 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2715 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) 92.5884 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) -67.1392 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,12) -177.8625 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,15) 59.231 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.9603 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,15) -177.8669 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,7) -177.7556 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,8) 35.7892 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,11) -92.5943 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,7) -18.0275 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,8) -164.4827 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,11) 67.1338 calculate D2E/DX2 analytically ! ! D19 D(4,5,8,9) -107.3332 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 104.5537 calculate D2E/DX2 analytically ! ! D21 D(11,5,8,9) 4.0831 calculate D2E/DX2 analytically ! ! D22 D(4,5,11,9) 116.2779 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,9) -124.656 calculate D2E/DX2 analytically ! ! D24 D(8,5,11,9) -9.1224 calculate D2E/DX2 analytically ! ! D25 D(5,8,9,10) -124.6667 calculate D2E/DX2 analytically ! ! D26 D(5,8,9,11) -9.1242 calculate D2E/DX2 analytically ! ! D27 D(5,8,9,12) 116.2733 calculate D2E/DX2 analytically ! ! D28 D(8,9,11,5) 4.0846 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,5) 104.5801 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,5) -107.3504 calculate D2E/DX2 analytically ! ! D31 D(8,9,12,13) -92.6015 calculate D2E/DX2 analytically ! ! D32 D(8,9,12,14) 67.1027 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.7829 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -18.0787 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 35.8076 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -164.4882 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4529 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,3) 92.5892 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,15) 177.7813 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,16) -35.8484 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,1) -91.252 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,3) -67.1157 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 18.0764 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) 164.4467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.295783 1.101597 0.848018 2 1 0 0.735296 1.818964 1.518830 3 1 0 -0.772896 1.029259 0.929819 4 6 0 0.890106 0.883518 -0.388688 5 6 0 0.375854 -0.068287 -1.260345 6 1 0 1.908901 1.200765 -0.526055 7 1 0 0.876514 -0.243098 -2.196590 8 1 0 -0.687928 -0.211138 -1.303950 9 6 0 0.795158 -1.789212 -0.289265 10 1 0 0.355939 -2.506674 -0.960154 11 1 0 1.863751 -1.716327 -0.371108 12 6 0 0.200634 -1.571219 0.947323 13 6 0 0.714736 -0.619294 1.818934 14 1 0 -0.818257 -1.888269 1.084433 15 1 0 0.214168 -0.444828 2.755291 16 1 0 1.778626 -0.477422 1.862882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074243 1.801447 0.000000 4 C 1.389324 2.130176 2.127270 0.000000 5 C 2.412516 3.378569 2.705745 1.389308 0.000000 6 H 2.121335 2.437431 3.056308 1.075852 2.121299 7 H 3.378622 4.251633 3.756844 2.130248 1.075998 8 H 2.705905 3.756989 2.556468 2.127480 1.074216 9 C 3.146356 4.036300 3.448005 2.676263 2.019999 10 H 4.036425 5.000042 4.165224 3.479269 2.456877 11 H 3.447534 4.164560 4.022756 2.776236 2.391781 12 C 2.676352 3.479343 2.776788 2.878547 2.676436 13 C 2.019817 2.456743 2.391923 2.676339 3.146492 14 H 3.199418 4.042994 2.921974 3.573709 3.199410 15 H 2.456782 2.631570 2.545500 3.479367 4.036491 16 H 2.392086 2.545643 3.106599 2.776904 3.448146 6 7 8 9 10 6 H 0.000000 7 H 2.437469 0.000000 8 H 3.056487 1.801473 0.000000 9 C 3.199446 2.456618 2.391537 0.000000 10 H 4.042925 2.631264 2.545062 1.075992 0.000000 11 H 2.921554 2.545078 3.105939 1.074198 1.801422 12 C 3.573922 3.479211 2.776256 1.389291 2.130179 13 C 3.199628 4.036350 3.447675 2.412401 3.378501 14 H 4.424161 4.042765 2.921323 2.121313 2.437519 15 H 4.043182 5.000051 4.164832 3.378496 4.251569 16 H 2.922380 4.165096 4.022887 2.705501 3.756519 11 12 13 14 15 11 H 0.000000 12 C 2.127270 0.000000 13 C 2.705551 1.389305 0.000000 14 H 3.056360 1.075853 2.121287 0.000000 15 H 3.756622 2.130185 1.075997 2.437456 0.000000 16 H 2.555943 2.127134 1.074207 3.056186 1.801384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976164 -1.206721 0.256688 2 1 0 1.299674 -2.126375 -0.198673 3 1 0 0.822186 -1.278602 1.317406 4 6 0 1.412240 -0.000639 -0.277562 5 6 0 0.977418 1.205795 0.256874 6 1 0 1.804739 -0.000744 -1.279263 7 1 0 1.301487 2.125257 -0.198472 8 1 0 0.822709 1.277866 1.317445 9 6 0 -0.976161 1.206627 -0.256862 10 1 0 -1.299703 2.126405 0.198209 11 1 0 -0.821689 1.278277 -1.317477 12 6 0 -1.412266 0.000684 0.277594 13 6 0 -0.977322 -1.205773 -0.256686 14 1 0 -1.804471 0.000914 1.279409 15 1 0 -1.301743 -2.125163 0.198553 16 1 0 -0.823630 -1.277666 -1.317408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904730 4.0351980 2.4720845 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 231.7722034551 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 checkpoint file: \\ic.ac.uk\homes\nht10\Desktop\module 3\chair.chk 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) = -231.619322335 A.U. after 1 cycles Convg = 0.4424D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.76D-10 7.66D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.18D-10 3.03D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D-12 5.39D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.06D-14 8.19D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10057 -1.03220 -0.95529 -0.87200 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52888 -0.50794 -0.50758 -0.50296 Alpha occ. eigenvalues -- -0.47897 -0.33722 -0.28096 Alpha virt. eigenvalues -- 0.14408 0.20693 0.28001 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34120 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57354 0.88004 0.88845 0.89373 Alpha virt. eigenvalues -- 0.93604 0.97945 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07488 1.09163 1.12140 1.14701 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38375 1.40630 1.41959 1.43382 Alpha virt. eigenvalues -- 1.45976 1.48853 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77739 1.95873 2.00069 2.28242 2.30845 Alpha virt. eigenvalues -- 2.75429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373293 0.387635 0.397094 0.438344 -0.112813 -0.042363 2 H 0.387635 0.471755 -0.024077 -0.044475 0.003384 -0.002379 3 H 0.397094 -0.024077 0.474407 -0.049732 0.000557 0.002274 4 C 0.438344 -0.044475 -0.049732 5.303934 0.438547 0.407695 5 C -0.112813 0.003384 0.000557 0.438547 5.373354 -0.042368 6 H -0.042363 -0.002379 0.002274 0.407695 -0.042368 0.468680 7 H 0.003383 -0.000062 -0.000042 -0.044472 0.387631 -0.002375 8 H 0.000563 -0.000042 0.001852 -0.049692 0.397098 0.002272 9 C -0.018442 0.000187 0.000460 -0.055897 0.093143 0.000216 10 H 0.000187 0.000000 -0.000011 0.001086 -0.010550 -0.000016 11 H 0.000462 -0.000011 -0.000005 -0.006406 -0.021041 0.000398 12 C -0.055898 0.001087 -0.006399 -0.052745 -0.055878 0.000010 13 C 0.093403 -0.010561 -0.021038 -0.055892 -0.018437 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000215 0.000004 15 H -0.010562 -0.000293 -0.000564 0.001086 0.000187 -0.000016 16 H -0.021027 -0.000563 0.000960 -0.006395 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000563 -0.018442 0.000187 0.000462 -0.055898 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001087 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006399 4 C -0.044472 -0.049692 -0.055897 0.001086 -0.006406 -0.052745 5 C 0.387631 0.397098 0.093143 -0.010550 -0.021041 -0.055878 6 H -0.002375 0.002272 0.000216 -0.000016 0.000398 0.000010 7 H 0.471725 -0.024073 -0.010553 -0.000294 -0.000564 0.001087 8 H -0.024073 0.474333 -0.021052 -0.000565 0.000962 -0.006408 9 C -0.010553 -0.021052 5.373442 0.387639 0.397097 0.438545 10 H -0.000294 -0.000565 0.387639 0.471743 -0.024079 -0.044473 11 H -0.000564 0.000962 0.397097 -0.024079 0.474385 -0.049723 12 C 0.001087 -0.006408 0.438545 -0.044473 -0.049723 5.303950 13 C 0.000187 0.000461 -0.112856 0.003385 0.000557 0.438351 14 H -0.000016 0.000398 -0.042373 -0.002378 0.002274 0.407693 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049747 13 14 15 16 1 C 0.093403 0.000219 -0.010562 -0.021027 2 H -0.010561 -0.000016 -0.000293 -0.000563 3 H -0.021038 0.000397 -0.000564 0.000960 4 C -0.055892 0.000010 0.001086 -0.006395 5 C -0.018437 0.000215 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112856 -0.042373 0.003386 0.000553 10 H 0.003385 -0.002378 -0.000062 -0.000042 11 H 0.000557 0.002274 -0.000042 0.001855 12 C 0.438351 0.407693 -0.044469 -0.049747 13 C 5.373342 -0.042378 0.387637 0.397091 14 H -0.042378 0.468736 -0.002380 0.002275 15 H 0.387637 -0.002380 0.471762 -0.024083 16 H 0.397091 0.002275 -0.024083 0.474431 Mulliken atomic charges: 1 1 C -0.433477 2 H 0.218432 3 H 0.223865 4 C -0.224996 5 C -0.433490 6 H 0.207354 7 H 0.218449 8 H 0.223908 9 C -0.433493 10 H 0.218429 11 H 0.223881 12 C -0.224984 13 C -0.433472 14 H 0.207319 15 H 0.218423 16 H 0.223852 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 4 C -0.017642 5 C 0.008867 9 C 0.008816 12 C -0.017665 13 C 0.008804 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084273 2 H 0.018045 3 H -0.009753 4 C -0.212574 5 C 0.084162 6 H 0.027445 7 H 0.018114 8 H -0.009683 9 C 0.084252 10 H 0.018087 11 H -0.009734 12 C -0.212660 13 C 0.084330 14 H 0.027438 15 H 0.018036 16 H -0.009777 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092565 2 H 0.000000 3 H 0.000000 4 C -0.185129 5 C 0.092593 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092605 10 H 0.000000 11 H 0.000000 12 C -0.185222 13 C 0.092588 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6409 ZZ= -36.8781 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4095 YY= 3.3234 ZZ= 2.0861 XY= 0.0040 XZ= -2.0266 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0046 ZZZ= 0.0003 XYY= -0.0010 XXY= -0.0038 XXZ= -0.0030 XZZ= -0.0003 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4953 YYYY= -308.2362 ZZZZ= -86.4927 XXXY= 0.0268 XXXZ= -13.2450 YYYX= 0.0078 YYYZ= 0.0053 ZZZX= -2.6547 ZZZY= 0.0016 XXYY= -111.4655 XXZZ= -73.4418 YYZZ= -68.8280 XXYZ= 0.0022 YYXZ= -4.0255 ZZXY= 0.0013 N-N= 2.317722034551D+02 E-N=-1.001885588135D+03 KE= 2.312271423906D+02 Exact polarizability: 64.158 0.004 70.934 -5.812 0.003 49.756 Approx polarizability: 63.867 0.004 69.180 -7.405 0.004 45.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0676 -6.6823 -2.5369 0.0007 0.0008 0.0010 Low frequencies --- 3.7024 209.5576 396.3374 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0676 209.5575 396.3374 Red. masses -- 9.8825 2.2187 6.7696 Frc consts -- 3.8967 0.0574 0.6265 IR Inten -- 5.8735 1.5764 0.0000 Raman Activ -- 0.0001 0.0000 16.8679 Depolar (P) -- 0.2556 0.7484 0.3857 Depolar (U) -- 0.4071 0.8561 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.03 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.3247 421.9682 497.0125 Red. masses -- 4.3752 1.9981 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0016 6.3498 0.0000 Raman Activ -- 17.1970 0.0049 3.8834 Depolar (P) -- 0.7500 0.7496 0.5416 Depolar (U) -- 0.8571 0.8569 0.7026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.04 -0.06 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.19 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.01 0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.04 0.06 -0.06 0.00 -0.09 0.06 14 1 0.01 -0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1582 575.0059 876.2932 Red. masses -- 1.5771 2.6370 1.6024 Frc consts -- 0.2592 0.5137 0.7250 IR Inten -- 1.2976 0.0000 171.2322 Raman Activ -- 0.0000 36.2483 0.0516 Depolar (P) -- 0.7301 0.7496 0.7200 Depolar (U) -- 0.8440 0.8569 0.8372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.34 0.03 0.10 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.13 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.30 0.00 0.16 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.34 -0.03 0.10 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.39 0.03 0.13 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.04 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.16 0.00 -0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.36 0.00 0.19 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.38 -0.03 0.13 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 10 11 12 A A A Frequencies -- 876.6784 905.4632 909.7208 Red. masses -- 1.3925 1.1817 1.1449 Frc consts -- 0.6306 0.5708 0.5582 IR Inten -- 0.9145 30.2192 0.0002 Raman Activ -- 9.6911 0.0000 0.7392 Depolar (P) -- 0.7223 0.3121 0.7500 Depolar (U) -- 0.8387 0.4758 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 -0.33 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 3 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 4 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 -0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.33 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 0.15 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 11 1 -0.13 0.05 -0.03 -0.18 -0.03 -0.05 0.29 -0.20 0.07 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.28 0.02 0.15 0.42 -0.02 0.17 0.21 0.11 0.25 16 1 -0.13 -0.05 -0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2368 1087.0729 1097.0547 Red. masses -- 1.2974 1.9479 1.2734 Frc consts -- 0.7941 1.3562 0.9030 IR Inten -- 3.4636 0.0002 38.2531 Raman Activ -- 0.0000 36.5139 0.0001 Depolar (P) -- 0.1078 0.1282 0.2996 Depolar (U) -- 0.1946 0.2272 0.4610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 8 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 -0.24 -0.08 -0.05 9 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 11 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 0.01 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4588 1135.2512 1137.4591 Red. masses -- 1.0523 1.7031 1.0262 Frc consts -- 0.7604 1.2932 0.7823 IR Inten -- 0.0005 4.3056 2.7874 Raman Activ -- 3.5646 0.0000 0.0000 Depolar (P) -- 0.7500 0.6431 0.1600 Depolar (U) -- 0.8571 0.7828 0.2758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.05 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9673 1222.0543 1247.5359 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0052 1.0304 1.1306 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 21.0137 12.6961 7.7007 Depolar (P) -- 0.6655 0.0870 0.7500 Depolar (U) -- 0.7992 0.1600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.07 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3330 1367.7918 1391.4932 Red. masses -- 1.3421 1.4594 1.8712 Frc consts -- 1.2700 1.6087 2.1347 IR Inten -- 6.2207 2.9367 0.0000 Raman Activ -- 0.0001 0.0001 23.8994 Depolar (P) -- 0.7458 0.1283 0.2111 Depolar (U) -- 0.8544 0.2274 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8429 1414.3947 1575.1964 Red. masses -- 1.3657 1.9614 1.4008 Frc consts -- 1.6039 2.3119 2.0478 IR Inten -- 0.0003 1.1696 4.8985 Raman Activ -- 26.0899 0.0063 0.0000 Depolar (P) -- 0.7500 0.7405 0.2248 Depolar (U) -- 0.8571 0.8509 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 10 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.08 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9512 1677.6776 1679.4193 Red. masses -- 1.2442 1.4319 1.2230 Frc consts -- 1.8907 2.3746 2.0323 IR Inten -- 0.0000 0.1987 11.5396 Raman Activ -- 18.2953 0.0003 0.0001 Depolar (P) -- 0.7500 0.6845 0.7431 Depolar (U) -- 0.8571 0.8127 0.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 2 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 3 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6718 1731.8898 3299.2194 Red. masses -- 1.2184 2.5156 1.0605 Frc consts -- 2.0277 4.4455 6.8011 IR Inten -- 0.0000 0.0000 18.8342 Raman Activ -- 18.7647 3.3025 0.2753 Depolar (P) -- 0.7470 0.7500 0.6977 Depolar (U) -- 0.8552 0.8571 0.8219 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 -0.01 0.03 -0.01 2 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.35 -0.18 3 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.28 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 7 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.10 0.30 -0.15 8 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.23 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.10 -0.29 -0.15 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.23 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.34 -0.18 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.27 34 35 36 A A A Frequencies -- 3299.7556 3304.0160 3306.1358 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8402 6.8078 IR Inten -- 0.1018 0.0146 42.2141 Raman Activ -- 48.6172 148.4273 0.0456 Depolar (P) -- 0.7500 0.2718 0.4696 Depolar (U) -- 0.8571 0.4275 0.6391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.10 -0.30 -0.16 -0.10 0.30 0.15 -0.11 0.30 0.16 3 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 0.05 0.01 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 6 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 0.01 7 1 -0.12 -0.35 0.18 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 -0.06 0.02 0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.12 0.34 0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 11 1 0.06 0.01 -0.33 -0.04 -0.01 0.22 0.06 0.02 -0.34 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.00 -0.02 -0.15 0.00 0.36 0.00 0.00 -0.01 15 1 0.10 0.29 -0.15 0.11 0.30 -0.16 0.11 0.31 -0.16 16 1 -0.05 0.01 0.30 -0.04 0.01 0.24 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.9116 3319.5136 3372.5849 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0505 7.0345 7.4696 IR Inten -- 26.6041 0.0034 6.1693 Raman Activ -- 0.0276 320.8870 0.0378 Depolar (P) -- 0.2252 0.1403 0.6631 Depolar (U) -- 0.3676 0.2461 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 3 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.37 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 -0.10 0.28 0.14 11 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.35 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2042 3378.5940 3383.0994 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4998 IR Inten -- 0.0123 0.0100 43.2802 Raman Activ -- 124.4373 93.0921 0.0506 Depolar (P) -- 0.6457 0.7496 0.7175 Depolar (U) -- 0.7847 0.8569 0.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 2 1 -0.10 0.30 0.14 0.09 -0.26 -0.13 0.09 -0.26 -0.13 3 1 -0.06 -0.03 0.37 0.05 0.02 -0.35 0.05 0.03 -0.35 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.16 7 1 -0.09 -0.28 0.13 -0.10 -0.29 0.14 0.09 0.27 -0.13 8 1 -0.06 0.03 0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 0.10 -0.30 -0.14 -0.09 0.26 0.12 0.09 -0.28 -0.13 11 1 0.06 0.03 -0.37 -0.05 -0.02 0.35 0.06 0.03 -0.37 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 -0.01 0.07 0.00 -0.16 15 1 0.09 0.26 -0.13 0.10 0.30 -0.14 0.09 0.27 -0.13 16 1 0.05 -0.03 -0.32 0.06 -0.03 -0.40 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14929 447.24973 730.04834 X 0.99990 0.00027 -0.01383 Y -0.00027 1.00000 0.00001 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19366 0.11864 Rotational constants (GHZ): 4.59047 4.03520 2.47208 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.9 (Joules/Mol) 95.77460 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 570.24 603.31 607.12 715.09 (Kelvin) 759.90 827.30 1260.79 1261.34 1302.76 1308.88 1466.45 1564.05 1578.42 1593.38 1633.37 1636.55 1676.13 1758.26 1794.92 1823.41 1967.94 2002.05 2031.32 2035.00 2266.35 2310.60 2413.80 2416.31 2418.11 2491.80 4746.83 4747.61 4753.74 4756.79 4772.29 4776.03 4852.39 4860.48 4861.04 4867.52 Zero-point correction= 0.152627 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809617D-57 -57.091721 -131.458545 Total V=0 0.129260D+14 13.111465 30.190263 Vib (Bot) 0.215976D-69 -69.665594 -160.410958 Vib (Bot) 1 0.947957D+00 -0.023211 -0.053446 Vib (Bot) 2 0.450911D+00 -0.345909 -0.796485 Vib (Bot) 3 0.418959D+00 -0.377828 -0.869982 Vib (Bot) 4 0.415493D+00 -0.381436 -0.878289 Vib (Bot) 5 0.331558D+00 -0.479441 -1.103953 Vib (Bot) 6 0.303324D+00 -0.518093 -1.192953 Vib (Bot) 7 0.266334D+00 -0.574573 -1.323004 Vib (V=0) 0.344819D+01 0.537591 1.237849 Vib (V=0) 1 0.157174D+01 0.196380 0.452182 Vib (V=0) 2 0.117329D+01 0.069406 0.159813 Vib (V=0) 3 0.115232D+01 0.061575 0.141781 Vib (V=0) 4 0.115010D+01 0.060737 0.139852 Vib (V=0) 5 0.109994D+01 0.041370 0.095258 Vib (V=0) 6 0.108481D+01 0.035355 0.081407 Vib (V=0) 7 0.106651D+01 0.027965 0.064392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128256D+06 5.108076 11.761780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003501 -0.000023937 -0.000007593 2 1 0.000000350 0.000002152 -0.000007557 3 1 -0.000001827 -0.000007166 0.000010428 4 6 -0.000035669 0.000061594 -0.000117031 5 6 0.000035581 0.000043241 0.000052487 6 1 0.000006624 -0.000031989 0.000015408 7 1 -0.000005668 0.000028427 -0.000001411 8 1 -0.000016962 0.000041360 -0.000006388 9 6 -0.000016632 -0.000057771 0.000097742 10 1 -0.000007624 0.000004190 -0.000002798 11 1 0.000032890 -0.000008282 0.000002683 12 6 -0.000010177 -0.000088892 -0.000017224 13 6 0.000005454 -0.000009114 0.000003858 14 1 -0.000003870 0.000012058 -0.000016786 15 1 -0.000009150 -0.000001758 -0.000004032 16 1 0.000030180 0.000035885 -0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117031 RMS 0.000033940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083032 RMS 0.000018471 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00669 0.01150 0.01226 0.01448 Eigenvalues --- 0.01917 0.01994 0.02199 0.02588 0.02738 Eigenvalues --- 0.03224 0.03430 0.03875 0.03964 0.04363 Eigenvalues --- 0.06005 0.06913 0.07470 0.08509 0.08678 Eigenvalues --- 0.09221 0.10439 0.11487 0.12118 0.13785 Eigenvalues --- 0.14651 0.15336 0.19512 0.29763 0.30182 Eigenvalues --- 0.32564 0.37652 0.38604 0.38996 0.39267 Eigenvalues --- 0.39345 0.39402 0.39475 0.40477 0.44378 Eigenvalues --- 0.51484 0.54498 Eigenvectors required to have negative eigenvalues: R4 R11 R12 A20 A17 1 -0.42411 0.23758 0.23753 -0.18233 -0.18231 A18 A25 D19 D30 A33 1 0.18135 0.18133 0.16037 0.16031 0.15591 Angle between quadratic step and forces= 62.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024582 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62544 0.00000 0.00000 -0.00010 -0.00010 2.62534 R4 3.81690 0.00003 0.00000 0.00116 0.00116 3.81806 R5 4.52039 0.00000 0.00000 0.00031 0.00031 4.52070 R6 4.52008 0.00000 0.00000 0.00062 0.00062 4.52070 R7 2.62541 -0.00008 0.00000 -0.00007 -0.00007 2.62534 R8 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R9 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R10 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R11 4.51981 0.00005 0.00000 0.00089 0.00089 4.52070 R12 4.51935 0.00005 0.00000 0.00135 0.00135 4.52070 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 R15 2.62538 -0.00006 0.00000 -0.00004 -0.00004 2.62534 R16 2.62541 0.00003 0.00000 -0.00007 -0.00007 2.62534 R17 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 A1 1.98644 0.00000 0.00000 0.00008 0.00008 1.98651 A2 2.07700 -0.00002 0.00000 0.00007 0.00007 2.07707 A3 1.75547 0.00000 0.00000 -0.00018 -0.00018 1.75528 A4 1.49310 -0.00001 0.00000 -0.00013 -0.00013 1.49297 A5 2.07462 0.00001 0.00000 0.00013 0.00013 2.07474 A6 2.14115 -0.00001 0.00000 -0.00023 -0.00023 2.14092 A7 1.77769 0.00002 0.00000 -0.00007 -0.00007 1.77762 A8 1.57966 0.00001 0.00000 -0.00012 -0.00012 1.57954 A9 2.10328 -0.00003 0.00000 -0.00014 -0.00014 2.10314 A10 2.06288 0.00001 0.00000 -0.00005 -0.00005 2.06283 A11 2.06284 0.00001 0.00000 -0.00002 -0.00002 2.06283 A12 2.07715 -0.00002 0.00000 -0.00007 -0.00007 2.07707 A13 2.07502 0.00000 0.00000 -0.00027 -0.00027 2.07474 A14 1.57933 0.00002 0.00000 0.00021 0.00021 1.57954 A15 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A16 1.49282 0.00001 0.00000 0.00016 0.00016 1.49297 A17 2.14065 -0.00002 0.00000 0.00027 0.00027 2.14092 A18 0.99609 0.00003 0.00000 -0.00019 -0.00019 0.99590 A19 1.49302 0.00001 0.00000 -0.00005 -0.00005 1.49297 A20 2.14100 -0.00003 0.00000 -0.00009 -0.00009 2.14092 A21 1.57953 0.00000 0.00000 0.00001 0.00001 1.57954 A22 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A23 2.07707 -0.00001 0.00000 0.00001 0.00001 2.07708 A24 2.07473 0.00002 0.00000 0.00002 0.00002 2.07474 A25 0.99588 0.00003 0.00000 0.00002 0.00002 0.99590 A26 2.10316 -0.00003 0.00000 -0.00002 -0.00002 2.10314 A27 2.06289 0.00001 0.00000 -0.00006 -0.00006 2.06283 A28 2.06283 0.00001 0.00000 0.00000 0.00000 2.06283 A29 1.77772 0.00001 0.00000 -0.00009 -0.00009 1.77762 A30 1.75551 0.00000 0.00000 -0.00023 -0.00023 1.75528 A31 1.57969 0.00000 0.00000 -0.00015 -0.00015 1.57954 A32 1.49311 -0.00001 0.00000 -0.00013 -0.00013 1.49297 A33 2.14141 -0.00002 0.00000 -0.00049 -0.00049 2.14092 A34 2.07705 -0.00002 0.00000 0.00003 0.00003 2.07707 A35 2.07447 0.00002 0.00000 0.00027 0.00027 2.07474 A36 1.98638 0.00000 0.00000 0.00013 0.00013 1.98651 D1 3.10283 0.00000 0.00000 -0.00015 -0.00015 3.10268 D2 0.31506 0.00002 0.00000 0.00051 0.00051 0.31557 D3 -0.62541 0.00000 0.00000 0.00038 0.00038 -0.62503 D4 2.87000 0.00001 0.00000 0.00103 0.00103 2.87104 D5 1.19479 -0.00001 0.00000 0.00009 0.00009 1.19487 D6 -1.59299 0.00001 0.00000 0.00074 0.00074 -1.59224 D7 1.61597 0.00000 0.00000 0.00007 0.00007 1.61604 D8 -1.17180 0.00002 0.00000 0.00072 0.00072 -1.17108 D9 -3.10429 -0.00001 0.00000 -0.00025 -0.00025 -3.10453 D10 1.03378 0.00000 0.00000 -0.00016 -0.00016 1.03362 D11 -0.95924 -0.00002 0.00000 -0.00026 -0.00026 -0.95950 D12 -3.10436 0.00000 0.00000 -0.00017 -0.00017 -3.10453 D13 -3.10242 0.00000 0.00000 -0.00026 -0.00026 -3.10268 D14 0.62464 0.00002 0.00000 0.00039 0.00039 0.62503 D15 -1.61607 0.00003 0.00000 0.00004 0.00004 -1.61604 D16 -0.31464 -0.00002 0.00000 -0.00093 -0.00093 -0.31556 D17 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87104 D18 1.17171 0.00001 0.00000 -0.00063 -0.00063 1.17108 D19 -1.87332 -0.00002 0.00000 -0.00031 -0.00031 -1.87362 D20 1.82481 0.00001 0.00000 0.00033 0.00033 1.82514 D21 0.07126 0.00000 0.00000 -0.00002 -0.00002 0.07124 D22 2.02943 0.00001 0.00000 -0.00003 -0.00003 2.02941 D23 -2.17566 -0.00001 0.00000 -0.00012 -0.00012 -2.17578 D24 -0.15922 0.00000 0.00000 0.00003 0.00003 -0.15918 D25 -2.17584 0.00000 0.00000 0.00006 0.00006 -2.17578 D26 -0.15925 0.00000 0.00000 0.00006 0.00006 -0.15918 D27 2.02935 0.00001 0.00000 0.00005 0.00005 2.02941 D28 0.07129 0.00000 0.00000 -0.00005 -0.00005 0.07124 D29 1.82527 0.00000 0.00000 -0.00013 -0.00013 1.82514 D30 -1.87362 0.00000 0.00000 -0.00001 -0.00001 -1.87362 D31 -1.61620 0.00003 0.00000 0.00016 0.00016 -1.61604 D32 1.17116 0.00002 0.00000 -0.00008 -0.00008 1.17108 D33 -3.10290 0.00002 0.00000 0.00021 0.00021 -3.10268 D34 -0.31553 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D35 0.62496 0.00000 0.00000 0.00007 0.00007 0.62503 D36 -2.87086 -0.00001 0.00000 -0.00017 -0.00017 -2.87103 D37 1.19473 -0.00001 0.00000 0.00015 0.00015 1.19487 D38 1.61599 -0.00001 0.00000 0.00005 0.00005 1.61604 D39 3.10287 -0.00001 0.00000 -0.00019 -0.00019 3.10268 D40 -0.62567 0.00001 0.00000 0.00064 0.00064 -0.62503 D41 -1.59265 0.00001 0.00000 0.00040 0.00040 -1.59224 D42 -1.17139 0.00001 0.00000 0.00031 0.00031 -1.17108 D43 0.31549 0.00001 0.00000 0.00007 0.00007 0.31556 D44 2.87014 0.00002 0.00000 0.00090 0.00090 2.87103 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.423699D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0198 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3919 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R8 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R9 R(5,7) 1.076 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(5,11) 2.3918 -DE/DX = 0.0 ! ! R12 R(8,9) 2.3915 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0034 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5809 -DE/DX = 0.0 ! ! A4 A(2,1,16) 85.5484 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.8669 -DE/DX = 0.0 ! ! A6 A(3,1,16) 122.6787 -DE/DX = 0.0 ! ! A7 A(4,1,13) 101.8543 -DE/DX = 0.0 ! ! A8 A(4,1,16) 90.5077 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.5093 -DE/DX = 0.0 ! ! A10 A(1,4,6) 118.1942 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1923 -DE/DX = 0.0 ! ! A12 A(4,5,7) 119.0117 -DE/DX = 0.0 ! ! A13 A(4,5,8) 118.8898 -DE/DX = 0.0 ! ! A14 A(4,5,11) 90.4888 -DE/DX = 0.0 ! ! A15 A(7,5,8) 113.8193 -DE/DX = 0.0 ! ! A16 A(7,5,11) 85.5321 -DE/DX = 0.0 ! ! A17 A(8,5,11) 122.6501 -DE/DX = 0.0 ! ! A18 A(5,8,9) 57.0716 -DE/DX = 0.0 ! ! A19 A(8,9,10) 85.5439 -DE/DX = 0.0 ! ! A20 A(8,9,11) 122.6704 -DE/DX = 0.0 ! ! A21 A(8,9,12) 90.5002 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8163 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0071 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8731 -DE/DX = 0.0 ! ! A25 A(5,11,9) 57.0598 -DE/DX = 0.0 ! ! A26 A(9,12,13) 120.5022 -DE/DX = 0.0 ! ! A27 A(9,12,14) 118.1948 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1912 -DE/DX = 0.0 ! ! A29 A(1,13,12) 101.8557 -DE/DX = 0.0 ! ! A30 A(1,13,15) 100.5836 -DE/DX = 0.0 ! ! A31 A(3,13,12) 90.5094 -DE/DX = 0.0 ! ! A32 A(3,13,15) 85.5487 -DE/DX = 0.0 ! ! A33 A(3,13,16) 122.6938 -DE/DX = 0.0 ! ! A34 A(12,13,15) 119.0061 -DE/DX = 0.0 ! ! A35 A(12,13,16) 118.8585 -DE/DX = 0.0 ! ! A36 A(15,13,16) 113.8114 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7793 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0516 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8334 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.439 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4562 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2715 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) 92.5884 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) -67.1392 -DE/DX = 0.0 ! ! D9 D(2,1,13,12) -177.8625 -DE/DX = 0.0 ! ! D10 D(2,1,13,15) 59.231 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.9603 -DE/DX = 0.0 ! ! D12 D(4,1,13,15) -177.8669 -DE/DX = 0.0 ! ! D13 D(1,4,5,7) -177.7556 -DE/DX = 0.0 ! ! D14 D(1,4,5,8) 35.7892 -DE/DX = 0.0 ! ! D15 D(1,4,5,11) -92.5943 -DE/DX = 0.0 ! ! D16 D(6,4,5,7) -18.0275 -DE/DX = 0.0 ! ! D17 D(6,4,5,8) -164.4827 -DE/DX = 0.0 ! ! D18 D(6,4,5,11) 67.1338 -DE/DX = 0.0 ! ! D19 D(4,5,8,9) -107.3332 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 104.5537 -DE/DX = 0.0 ! ! D21 D(11,5,8,9) 4.0831 -DE/DX = 0.0 ! ! D22 D(4,5,11,9) 116.2779 -DE/DX = 0.0 ! ! D23 D(7,5,11,9) -124.656 -DE/DX = 0.0 ! ! D24 D(8,5,11,9) -9.1224 -DE/DX = 0.0 ! ! D25 D(5,8,9,10) -124.6667 -DE/DX = 0.0 ! ! D26 D(5,8,9,11) -9.1242 -DE/DX = 0.0 ! ! D27 D(5,8,9,12) 116.2733 -DE/DX = 0.0 ! ! D28 D(8,9,11,5) 4.0846 -DE/DX = 0.0 ! ! D29 D(10,9,11,5) 104.5801 -DE/DX = 0.0 ! ! D30 D(12,9,11,5) -107.3504 -DE/DX = 0.0 ! ! D31 D(8,9,12,13) -92.6015 -DE/DX = 0.0 ! ! D32 D(8,9,12,14) 67.1027 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.7829 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -18.0787 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 35.8076 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -164.4882 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 68.4529 -DE/DX = 0.0 ! ! D38 D(9,12,13,3) 92.5892 -DE/DX = 0.0 ! ! D39 D(9,12,13,15) 177.7813 -DE/DX = 0.0 ! ! D40 D(9,12,13,16) -35.8484 -DE/DX = 0.0 ! ! D41 D(14,12,13,1) -91.252 -DE/DX = 0.0 ! ! D42 D(14,12,13,3) -67.1157 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 18.0764 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 21:22:02 2012.