Entering Link 1 = C:\G09W\l1.exe PID= 504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\Chair Normal Optimisation.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 Normal Optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.69352 -0.03707 -2.13141 H 1.23817 0.01183 -3.10469 C 1.80033 -1.28267 -1.52714 C 2.13586 1.14955 -1.5619 H 2.24585 -1.39218 -0.55608 H 1.44244 -2.17068 -2.00988 H 2.59814 1.16156 -0.59258 H 2.02984 2.08737 -2.07074 C 0. 0. 0.45004 H 0. 0. 1.52567 C 0. 1.22775 -0.19858 C 0. -1.22775 -0.19858 H 0. 1.28909 -1.27081 H 0. 2.1494 0.34935 H 0. -1.28909 -1.27081 H 0. -2.1494 0.34935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.3168 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.2751 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.2381 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.8185 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.074 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0722 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.1601 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.2801 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3886 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.3886 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.074 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 90.0372 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 92.9911 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 124.3053 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 114.0833 calculate D2E/DX2 analytically ! ! A7 A(4,1,15) 123.5222 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 68.3076 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 121.1217 calculate D2E/DX2 analytically ! ! A10 A(1,3,6) 121.4207 calculate D2E/DX2 analytically ! ! A11 A(1,3,12) 100.0458 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 117.4576 calculate D2E/DX2 analytically ! ! A13 A(5,3,15) 106.432 calculate D2E/DX2 analytically ! ! A14 A(6,3,12) 91.0935 calculate D2E/DX2 analytically ! ! A15 A(6,3,15) 74.3411 calculate D2E/DX2 analytically ! ! A16 A(1,4,7) 121.1217 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 121.4207 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 117.4576 calculate D2E/DX2 analytically ! ! A19 A(7,4,13) 107.6532 calculate D2E/DX2 analytically ! ! A20 A(8,4,13) 84.8182 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 117.8473 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 124.3053 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.1217 calculate D2E/DX2 analytically ! ! A25 A(9,11,14) 121.4207 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 117.4576 calculate D2E/DX2 analytically ! ! A27 A(3,12,9) 107.3962 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 106.3945 calculate D2E/DX2 analytically ! ! A29 A(5,12,9) 97.8747 calculate D2E/DX2 analytically ! ! A30 A(5,12,15) 80.755 calculate D2E/DX2 analytically ! ! A31 A(5,12,16) 91.0391 calculate D2E/DX2 analytically ! ! A32 A(9,12,15) 121.1217 calculate D2E/DX2 analytically ! ! A33 A(9,12,16) 121.4207 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 117.4576 calculate D2E/DX2 analytically ! ! A35 A(1,13,11) 109.7652 calculate D2E/DX2 analytically ! ! A36 A(4,13,11) 97.5187 calculate D2E/DX2 analytically ! ! A37 A(1,15,12) 110.2561 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -97.5235 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,6) -180.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,12) 82.4765 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,5) -76.2941 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,6) 103.7059 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,12) 6.1824 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,7) 65.1176 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,8) -114.8824 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) 164.2463 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,11) 43.4528 calculate D2E/DX2 analytically ! ! D18 D(15,1,13,11) 71.0418 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,12) -160.4191 calculate D2E/DX2 analytically ! ! D20 D(4,1,15,12) -33.8572 calculate D2E/DX2 analytically ! ! D21 D(13,1,15,12) -71.5701 calculate D2E/DX2 analytically ! ! D22 D(1,3,12,9) -46.8989 calculate D2E/DX2 analytically ! ! D23 D(1,3,12,16) -178.3239 calculate D2E/DX2 analytically ! ! D24 D(6,3,12,9) -169.1014 calculate D2E/DX2 analytically ! ! D25 D(6,3,12,16) 59.4737 calculate D2E/DX2 analytically ! ! D26 D(7,4,13,11) -5.6549 calculate D2E/DX2 analytically ! ! D27 D(8,4,13,11) -122.8488 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,14) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,3) -122.5478 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,5) -96.0817 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,16) 0.0 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,3) 57.4522 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,5) 83.9183 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,16) 180.0 calculate D2E/DX2 analytically ! ! D40 D(9,11,13,1) -50.9638 calculate D2E/DX2 analytically ! ! D41 D(9,11,13,4) -85.8241 calculate D2E/DX2 analytically ! ! D42 D(14,11,13,1) 129.0362 calculate D2E/DX2 analytically ! ! D43 D(14,11,13,4) 94.1759 calculate D2E/DX2 analytically ! ! D44 D(5,12,15,1) -41.1547 calculate D2E/DX2 analytically ! ! D45 D(9,12,15,1) 52.5075 calculate D2E/DX2 analytically ! ! D46 D(16,12,15,1) -127.4925 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 1.693518 -0.037074 -2.131412 2 1 0 1.238173 0.011829 -3.104689 3 6 0 1.800329 -1.282673 -1.527137 4 6 0 2.135857 1.149547 -1.561904 5 1 0 2.245848 -1.392182 -0.556078 6 1 0 1.442438 -2.170676 -2.009878 7 1 0 2.598140 1.161560 -0.592581 8 1 0 2.029841 2.087373 -2.070743 9 6 0 0.000000 0.000000 0.450035 10 1 0 0.000000 0.000000 1.525674 11 6 0 0.000000 1.227750 -0.198581 12 6 0 0.000000 -1.227750 -0.198581 13 1 0 0.000000 1.289093 -1.270809 14 1 0 0.000000 2.149403 0.349352 15 1 0 0.000000 -1.289093 -1.270809 16 1 0 0.000000 -2.149403 0.349352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388551 2.116702 0.000000 4 C 1.388551 2.116702 2.455500 0.000000 5 H 2.150131 3.079298 1.073981 2.735721 0.000000 6 H 2.151760 2.450238 1.072229 3.421314 1.834409 7 H 2.150131 3.079298 2.735721 1.073981 2.578186 8 H 2.151760 2.450238 3.421315 1.072229 3.801076 9 C 3.087595 3.764210 2.965745 3.151387 2.827413 10 H 4.030342 4.793066 3.769097 3.926383 3.363881 11 C 2.864196 3.384819 3.362807 2.535084 3.469248 12 C 2.832234 3.393390 2.238138 3.474489 2.280060 13 H 2.316756 2.554915 3.149741 2.160114 3.569861 14 H 3.715222 4.246492 4.305989 3.035539 4.290275 15 H 2.275125 2.566825 1.818497 3.254779 2.359089 16 H 3.672074 4.258450 2.741098 4.370109 2.537128 6 7 8 9 10 6 H 0.000000 7 H 3.801076 0.000000 8 H 4.298806 1.834409 0.000000 9 C 3.583801 3.030941 3.851195 0.000000 10 H 4.392333 3.547754 4.627267 1.075639 0.000000 11 C 4.112265 2.628678 2.892092 1.388551 2.116702 12 C 2.500106 3.551672 4.314544 1.388551 2.116702 13 H 3.820583 2.688231 2.323231 2.150131 3.079298 14 H 5.129296 2.934860 3.159266 2.151760 2.450238 15 H 1.845003 3.635385 4.020034 2.150131 3.079298 16 H 2.765329 4.312777 5.284637 2.151760 2.450238 11 12 13 14 15 11 C 0.000000 12 C 2.455500 0.000000 13 H 1.073981 2.735721 0.000000 14 H 1.072229 3.421315 1.834409 0.000000 15 H 2.735721 1.073981 2.578186 3.801076 0.000000 16 H 3.421315 1.072229 3.801076 4.298806 1.834409 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 -1.434994 0.141038 -0.311247 2 1 0 -1.838005 0.170884 -1.308087 3 6 0 -0.965261 1.328396 0.234284 4 6 0 -1.418691 -1.082315 0.345423 5 1 0 -0.552201 1.358869 1.225187 6 1 0 -1.000365 2.248442 -0.315224 7 1 0 -1.028285 -1.172291 1.341878 8 1 0 -1.794177 -1.971954 -0.120655 9 6 0 1.594119 -0.169613 0.199846 10 1 0 2.377458 -0.267757 0.930426 11 6 0 1.020890 -1.332746 -0.296744 12 6 0 1.222632 1.111884 -0.184650 13 1 0 0.234995 -1.295985 -1.027808 14 1 0 1.344203 -2.300314 0.033341 15 1 0 0.446818 1.270788 -0.910113 16 1 0 1.697390 1.979462 0.229582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936223 3.2833684 2.1262465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9270489400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.545595960 A.U. after 15 cycles Convg = 0.3386D-08 -V/T = 2.0021 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=4652396. 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= 8.13D-02 1.45D-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= 5.35D-03 3.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.00D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.16D-07 1.12D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.28D-09 7.52D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.19D-11 6.55D-07. Inverted reduced A of dimension 226 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 -- -11.18252 -11.17938 -11.17059 -11.16667 -11.16469 Alpha occ. eigenvalues -- -11.16210 -1.09129 -1.04183 -0.94857 -0.88155 Alpha occ. eigenvalues -- -0.77312 -0.74494 -0.66230 -0.64679 -0.61023 Alpha occ. eigenvalues -- -0.59077 -0.54313 -0.52897 -0.51743 -0.50495 Alpha occ. eigenvalues -- -0.44065 -0.33680 -0.24516 Alpha virt. eigenvalues -- 0.09066 0.18176 0.26938 0.28638 0.29950 Alpha virt. eigenvalues -- 0.31204 0.31705 0.35768 0.36783 0.37561 Alpha virt. eigenvalues -- 0.37875 0.40264 0.41174 0.52875 0.54896 Alpha virt. eigenvalues -- 0.57763 0.59699 0.84110 0.91209 0.91934 Alpha virt. eigenvalues -- 0.93354 0.99531 1.02022 1.02339 1.04327 Alpha virt. eigenvalues -- 1.05989 1.08729 1.09871 1.13888 1.17609 Alpha virt. eigenvalues -- 1.21782 1.27116 1.29950 1.32743 1.33925 Alpha virt. eigenvalues -- 1.36445 1.38032 1.38228 1.40844 1.42191 Alpha virt. eigenvalues -- 1.46485 1.54210 1.63646 1.66011 1.72002 Alpha virt. eigenvalues -- 1.75081 1.81654 1.90272 2.16017 2.20273 Alpha virt. eigenvalues -- 2.32698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.312891 0.402519 0.394494 0.470588 -0.045814 -0.047505 2 H 0.402519 0.446283 -0.040922 -0.036295 0.001710 -0.000901 3 C 0.394494 -0.040922 5.460847 -0.093275 0.393763 0.391908 4 C 0.470588 -0.036295 -0.093275 5.285242 0.001515 0.002246 5 H -0.045814 0.001710 0.393763 0.001515 0.418603 -0.017169 6 H -0.047505 -0.000901 0.391908 0.002246 -0.017169 0.457643 7 H -0.049036 0.001759 0.001050 0.394398 0.001402 0.000008 8 H -0.048037 -0.001178 0.002304 0.390976 0.000006 -0.000043 9 C -0.009035 0.000033 -0.019516 -0.003841 -0.002502 0.001081 10 H -0.000123 0.000001 -0.000038 0.000002 0.000068 -0.000007 11 C -0.029578 0.000070 -0.010564 0.026463 0.000345 0.000051 12 C -0.037898 0.000307 0.048836 -0.008848 -0.009848 -0.014042 13 H -0.014966 0.000189 -0.000496 -0.014398 0.000060 0.000002 14 H 0.000456 0.000001 0.000039 0.000843 0.000002 0.000000 15 H -0.021419 0.000445 -0.038214 0.000251 -0.000760 -0.005173 16 H 0.000897 -0.000005 -0.001972 0.000024 -0.000508 0.000200 7 8 9 10 11 12 1 C -0.049036 -0.048037 -0.009035 -0.000123 -0.029578 -0.037898 2 H 0.001759 -0.001178 0.000033 0.000001 0.000070 0.000307 3 C 0.001050 0.002304 -0.019516 -0.000038 -0.010564 0.048836 4 C 0.394398 0.390976 -0.003841 0.000002 0.026463 -0.008848 5 H 0.001402 0.000006 -0.002502 0.000068 0.000345 -0.009848 6 H 0.000008 -0.000043 0.001081 -0.000007 0.000051 -0.014042 7 H 0.435520 -0.019729 -0.000316 0.000035 -0.000439 0.000009 8 H -0.019729 0.457331 0.000167 -0.000001 -0.001679 0.000025 9 C -0.000316 0.000167 5.236576 0.403721 0.462231 0.398900 10 H 0.000035 -0.000001 0.403721 0.451358 -0.036747 -0.040112 11 C -0.000439 -0.001679 0.462231 -0.036747 5.294315 -0.088445 12 C 0.000009 0.000025 0.398900 -0.040112 -0.088445 5.384178 13 H 0.000190 -0.000557 -0.051382 0.001776 0.407050 0.001318 14 H -0.000017 0.000042 -0.046694 -0.001493 0.391289 0.002301 15 H 0.000043 -0.000004 -0.049965 0.001802 0.001838 0.411361 16 H 0.000001 0.000000 -0.045575 -0.001336 0.002198 0.392076 13 14 15 16 1 C -0.014966 0.000456 -0.021419 0.000897 2 H 0.000189 0.000001 0.000445 -0.000005 3 C -0.000496 0.000039 -0.038214 -0.001972 4 C -0.014398 0.000843 0.000251 0.000024 5 H 0.000060 0.000002 -0.000760 -0.000508 6 H 0.000002 0.000000 -0.005173 0.000200 7 H 0.000190 -0.000017 0.000043 0.000001 8 H -0.000557 0.000042 -0.000004 0.000000 9 C -0.051382 -0.046694 -0.049965 -0.045575 10 H 0.001776 -0.001493 0.001802 -0.001336 11 C 0.407050 0.391289 0.001838 0.002198 12 C 0.001318 0.002301 0.411361 0.392076 13 H 0.453166 -0.021461 0.001437 0.000010 14 H -0.021461 0.466422 0.000005 -0.000041 15 H 0.001437 0.000005 0.458574 -0.021154 16 H 0.000010 -0.000041 -0.021154 0.460920 Mulliken atomic charges: 1 1 C -0.278434 2 H 0.225985 3 C -0.488245 4 C -0.415889 5 H 0.259126 6 H 0.231701 7 H 0.235120 8 H 0.220377 9 C -0.273884 10 H 0.221095 11 C -0.418399 12 C -0.440118 13 H 0.238063 14 H 0.208305 15 H 0.260933 16 H 0.214265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052449 3 C 0.002582 4 C 0.039609 9 C -0.052790 11 C 0.027969 12 C 0.035079 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.524156 2 H 0.492173 3 C -0.845683 4 C -0.861098 5 H 0.342906 6 H 0.495618 7 H 0.347746 8 H 0.548639 9 C -0.591315 10 H 0.565156 11 C -0.844598 12 C -0.797681 13 H 0.268650 14 H 0.570693 15 H 0.263274 16 H 0.569677 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031983 2 H 0.000000 3 C -0.007159 4 C 0.035286 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.026159 10 H 0.000000 11 C -0.005255 12 C 0.035270 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 628.0696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2845 Y= 0.1113 Z= 0.2491 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3259 YY= -35.4864 ZZ= -39.0939 XY= 1.2976 XZ= 4.5533 YZ= -0.4441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0238 YY= 3.8157 ZZ= 0.2081 XY= 1.2976 XZ= 4.5533 YZ= -0.4441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7317 YYY= -0.2184 ZZZ= 1.7337 XYY= -0.2699 XXY= -2.6581 XXZ= 2.2199 XZZ= -3.4544 YZZ= 0.2209 YYZ= -0.0012 XYZ= 0.8026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.5726 YYYY= -310.9716 ZZZZ= -83.5371 XXXY= 7.6910 XXXZ= 26.3424 YYYX= 4.6247 YYYZ= -2.5802 ZZZX= 8.1206 ZZZY= -0.9909 XXYY= -126.6683 XXZZ= -91.2326 YYZZ= -71.2344 XXYZ= -0.7190 YYXZ= 8.4086 ZZXY= 0.7372 N-N= 2.239270489400D+02 E-N=-9.857382736183D+02 KE= 2.310618605329D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.006 1.620 81.503 0.676 -0.466 40.236 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 0.044740124 0.021066211 -0.004962695 2 1 -0.001280383 0.000363383 -0.000155775 3 6 -0.008588953 0.005842848 0.029308674 4 6 -0.021117973 -0.029407070 0.004918105 5 1 0.018207841 -0.002885254 -0.011606465 6 1 0.012352881 -0.001027278 -0.004957636 7 1 0.007084247 -0.001164857 -0.006274617 8 1 0.001265132 -0.000807133 -0.000771166 9 6 -0.007590699 0.024989258 -0.010897351 10 1 0.002766286 0.000063583 0.000127214 11 6 0.010907812 -0.020190454 -0.002134554 12 6 0.013188316 0.001749432 -0.022397224 13 1 -0.024071857 0.003095642 0.013063904 14 1 0.000295338 -0.000216455 0.000774093 15 1 -0.049842161 -0.001207288 0.016409978 16 1 0.001684050 -0.000264568 -0.000444484 ------------------------------------------------------------------- Cartesian Forces: Max 0.049842161 RMS 0.015177510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030074871 RMS 0.006199938 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. Eigenvalues --- -0.04158 -0.00107 0.00423 0.01078 0.01163 Eigenvalues --- 0.01367 0.01548 0.01743 0.01780 0.02010 Eigenvalues --- 0.02090 0.02210 0.02371 0.02564 0.02888 Eigenvalues --- 0.03743 0.04106 0.04774 0.05962 0.06735 Eigenvalues --- 0.07419 0.08649 0.09191 0.11124 0.12242 Eigenvalues --- 0.13251 0.15102 0.17149 0.29013 0.32422 Eigenvalues --- 0.34515 0.37514 0.38784 0.39014 0.39965 Eigenvalues --- 0.40137 0.40269 0.40302 0.40393 0.43990 Eigenvalues --- 0.44234 0.493301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 D45 1 0.39644 -0.27892 -0.22547 -0.22386 -0.18348 A35 A7 D34 D40 D5 1 -0.17692 -0.16878 0.16537 -0.16157 -0.15979 RFO step: Lambda0=2.104994196D-03 Lambda=-3.84329311D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03323550 RMS(Int)= 0.00088073 Iteration 2 RMS(Cart)= 0.00085529 RMS(Int)= 0.00046900 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00046900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00070 0.00000 -0.00032 -0.00032 2.03235 R2 2.62398 -0.00360 0.00000 -0.00801 -0.00866 2.61532 R3 2.62398 -0.03007 0.00000 -0.00729 -0.00801 2.61597 R4 4.37803 0.00777 0.00000 0.04901 0.04890 4.42693 R5 4.29936 0.01065 0.00000 0.06299 0.06280 4.36216 R6 2.02953 -0.00902 0.00000 -0.00564 -0.00586 2.02367 R7 2.02622 -0.00104 0.00000 -0.00021 -0.00021 2.02601 R8 4.22947 -0.00463 0.00000 -0.02051 -0.02112 4.20834 R9 3.43646 0.02012 0.00000 0.10354 0.10420 3.54066 R10 2.02953 -0.00263 0.00000 -0.00225 -0.00225 2.02728 R11 2.02622 -0.00047 0.00000 -0.00016 -0.00016 2.02606 R12 4.08202 0.00312 0.00000 0.01863 0.01932 4.10134 R13 4.30869 0.00963 0.00000 0.04372 0.04356 4.35225 R14 2.03266 0.00013 0.00000 0.00031 0.00031 2.03297 R15 2.62398 -0.02590 0.00000 -0.00638 -0.00598 2.61800 R16 2.62398 0.00233 0.00000 -0.00607 -0.00586 2.61812 R17 2.02953 -0.01338 0.00000 -0.01103 -0.01082 2.01871 R18 2.02622 0.00021 0.00000 0.00071 0.00071 2.02693 R19 2.02953 -0.01301 0.00000 -0.01119 -0.01047 2.01906 R20 2.02622 0.00000 0.00000 0.00023 0.00023 2.02645 A1 2.05682 0.00282 0.00000 0.00863 0.00858 2.06541 A2 2.05682 0.00458 0.00000 0.01069 0.01013 2.06696 A3 1.57145 -0.00113 0.00000 -0.03098 -0.03069 1.54076 A4 1.62300 -0.00110 0.00000 -0.01441 -0.01412 1.60889 A5 2.16954 -0.00740 0.00000 -0.01931 -0.01899 2.15055 A6 1.99113 -0.00100 0.00000 0.01950 0.01931 2.01044 A7 2.15587 -0.00542 0.00000 -0.02429 -0.02502 2.13085 A8 1.19219 -0.00454 0.00000 -0.00368 -0.00448 1.18771 A9 2.11397 0.00173 0.00000 0.00055 -0.00010 2.11387 A10 2.11919 -0.00038 0.00000 0.00122 0.00137 2.12056 A11 1.74613 -0.00351 0.00000 -0.01337 -0.01363 1.73250 A12 2.05002 -0.00135 0.00000 -0.00177 -0.00207 2.04796 A13 1.85759 0.00575 0.00000 0.03526 0.03492 1.89251 A14 1.58988 0.00471 0.00000 0.01842 0.01833 1.60821 A15 1.29750 0.00491 0.00000 0.00949 0.01036 1.30786 A16 2.11397 0.00076 0.00000 -0.00081 -0.00087 2.11310 A17 2.11919 -0.00094 0.00000 0.00211 0.00113 2.12032 A18 2.05002 0.00018 0.00000 -0.00130 -0.00148 2.04854 A19 1.87890 0.00227 0.00000 0.05365 0.05362 1.93252 A20 1.48036 -0.00428 0.00000 -0.02188 -0.02190 1.45845 A21 2.05682 -0.00150 0.00000 -0.00387 -0.00364 2.05319 A22 2.05682 -0.00137 0.00000 -0.00196 -0.00173 2.05509 A23 2.16954 0.00287 0.00000 0.00583 0.00526 2.17480 A24 2.11397 0.00279 0.00000 0.01520 0.01441 2.12838 A25 2.11919 -0.00218 0.00000 -0.00572 -0.00571 2.11348 A26 2.05002 -0.00061 0.00000 -0.00948 -0.00946 2.04056 A27 1.87442 -0.00310 0.00000 -0.02098 -0.02139 1.85303 A28 1.85693 -0.00201 0.00000 -0.00235 -0.00284 1.85410 A29 1.70824 -0.00091 0.00000 -0.01728 -0.01777 1.69047 A30 1.40944 0.00824 0.00000 0.05504 0.05555 1.46499 A31 1.58893 -0.00206 0.00000 -0.00680 -0.00683 1.58211 A32 2.11397 0.00068 0.00000 0.00595 0.00517 2.11915 A33 2.11919 0.00075 0.00000 -0.00090 -0.00068 2.11851 A34 2.05002 -0.00143 0.00000 -0.00505 -0.00501 2.04501 A35 1.91576 -0.00540 0.00000 -0.07903 -0.07899 1.83677 A36 1.70202 -0.00602 0.00000 -0.10123 -0.10101 1.60101 A37 1.92433 -0.00972 0.00000 -0.06656 -0.06638 1.85795 D1 -3.14159 -0.00544 0.00000 -0.02433 -0.02458 3.11702 D2 0.00000 0.00573 0.00000 0.01989 0.01968 0.01968 D3 -1.70211 0.00241 0.00000 0.00601 0.00607 -1.69603 D4 0.00000 -0.00719 0.00000 -0.04963 -0.04995 -0.04995 D5 3.14159 0.00398 0.00000 -0.00541 -0.00570 3.13590 D6 1.43949 0.00066 0.00000 -0.01929 -0.01930 1.42018 D7 -1.33158 -0.00587 0.00000 -0.04603 -0.04612 -1.37770 D8 1.81001 0.00530 0.00000 -0.00182 -0.00187 1.80814 D9 0.10790 0.00199 0.00000 -0.01569 -0.01547 0.09243 D10 3.14159 0.00340 0.00000 0.02085 0.02070 -3.12089 D11 0.00000 -0.00345 0.00000 -0.03363 -0.03386 -0.03386 D12 0.00000 0.00515 0.00000 0.04615 0.04610 0.04610 D13 3.14159 -0.00170 0.00000 -0.00833 -0.00846 3.13313 D14 1.13652 0.00540 0.00000 0.05355 0.05377 1.19028 D15 -2.00508 -0.00145 0.00000 -0.00093 -0.00079 -2.00587 D16 2.86664 0.00380 0.00000 0.04321 0.04241 2.90905 D17 0.75839 0.00147 0.00000 0.04441 0.04389 0.80228 D18 1.23991 0.00444 0.00000 0.04630 0.04513 1.28505 D19 -2.79984 -0.00136 0.00000 -0.01396 -0.01376 -2.81361 D20 -0.59092 0.00073 0.00000 -0.02579 -0.02553 -0.61645 D21 -1.24913 -0.00241 0.00000 -0.04183 -0.04146 -1.29059 D22 -0.81854 -0.00093 0.00000 -0.00462 -0.00426 -0.82280 D23 -3.11234 0.00157 0.00000 0.01212 0.01232 -3.10002 D24 -2.95138 -0.00112 0.00000 -0.00815 -0.00775 -2.95913 D25 1.03801 0.00138 0.00000 0.00859 0.00883 1.04684 D26 -0.09870 0.00058 0.00000 0.01102 0.01113 -0.08757 D27 -2.14412 0.00159 0.00000 0.01589 0.01672 -2.12739 D28 3.14159 0.00198 0.00000 0.03220 0.03264 -3.10895 D29 0.00000 0.00108 0.00000 -0.01053 -0.01050 -0.01050 D30 0.00000 0.00296 0.00000 0.04850 0.04893 0.04893 D31 3.14159 0.00205 0.00000 0.00578 0.00578 -3.13581 D32 -2.13886 0.00669 0.00000 0.04185 0.04228 -2.09659 D33 -1.67694 0.00445 0.00000 0.03762 0.03781 -1.63913 D34 3.14159 -0.00471 0.00000 -0.01701 -0.01712 3.12447 D35 0.00000 0.00159 0.00000 0.01849 0.01846 0.01846 D36 1.00273 0.00572 0.00000 0.02555 0.02598 1.02871 D37 1.46465 0.00348 0.00000 0.02132 0.02151 1.48616 D38 0.00000 -0.00568 0.00000 -0.03331 -0.03342 -0.03342 D39 3.14159 0.00062 0.00000 0.00218 0.00216 -3.13943 D40 -0.88949 -0.00473 0.00000 -0.05273 -0.05187 -0.94135 D41 -1.49791 0.00570 0.00000 -0.02222 -0.02374 -1.52165 D42 2.25211 -0.00386 0.00000 -0.01164 -0.01044 2.24167 D43 1.64368 0.00658 0.00000 0.01887 0.01770 1.66138 D44 -0.71829 0.00286 0.00000 0.01676 0.01583 -0.70245 D45 0.91643 0.00661 0.00000 0.02845 0.02780 0.94423 D46 -2.22516 0.00055 0.00000 -0.00569 -0.00635 -2.23151 Item Value Threshold Converged? Maximum Force 0.030075 0.000450 NO RMS Force 0.006200 0.000300 NO Maximum Displacement 0.123630 0.001800 NO RMS Displacement 0.033590 0.001200 NO Predicted change in Energy=-1.139813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684949 -0.039486 -2.117835 2 1 0 1.227242 0.017386 -3.089384 3 6 0 1.803505 -1.281627 -1.519171 4 6 0 2.100003 1.135566 -1.515095 5 1 0 2.271912 -1.392457 -0.562564 6 1 0 1.467881 -2.174066 -2.009423 7 1 0 2.578572 1.126329 -0.555011 8 1 0 2.001790 2.082694 -2.007839 9 6 0 0.024342 0.010091 0.420772 10 1 0 0.065422 0.021209 1.495731 11 6 0 0.015971 1.230570 -0.234711 12 6 0 0.002110 -1.222635 -0.211177 13 1 0 -0.053189 1.300435 -1.298435 14 1 0 0.039669 2.153109 0.311950 15 1 0 -0.054064 -1.302128 -1.275173 16 1 0 0.008027 -2.137285 0.348573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075471 0.000000 3 C 1.383968 2.117800 0.000000 4 C 1.384309 2.119062 2.435313 0.000000 5 H 2.143344 3.076330 1.070881 2.706985 0.000000 6 H 2.148326 2.454930 1.072119 3.405526 1.830514 7 H 2.144785 3.078781 2.707136 1.072789 2.537396 8 H 2.148519 2.456656 3.405402 1.072144 3.773388 9 C 3.033908 3.710555 2.932121 3.053300 2.825891 10 H 3.960355 4.730023 3.715904 3.800839 3.332210 11 C 2.818632 3.329888 3.340097 2.447774 3.475201 12 C 2.804841 3.364918 2.226960 3.415036 2.303109 13 H 2.342633 2.548179 3.187959 2.170336 3.633080 14 H 3.663096 4.188164 4.273351 2.935721 4.280037 15 H 2.308357 2.583452 1.873637 3.261889 2.434365 16 H 3.646368 4.236584 2.728435 4.308269 2.551493 6 7 8 9 10 6 H 0.000000 7 H 3.773799 0.000000 8 H 4.290112 1.832491 0.000000 9 C 3.572142 2.953342 3.755547 0.000000 10 H 4.367177 3.426770 4.502693 1.075801 0.000000 11 C 4.104777 2.584644 2.795278 1.385387 2.111736 12 C 2.507468 3.503428 4.260507 1.385449 2.112981 13 H 3.858927 2.740285 2.310438 2.150970 3.075362 14 H 5.114001 2.872617 3.039128 2.145834 2.438647 15 H 1.901504 3.653329 4.027450 2.145762 3.073013 16 H 2.773567 4.251511 5.228384 2.148652 2.445069 11 12 13 14 15 11 C 0.000000 12 C 2.453357 0.000000 13 H 1.068257 2.747922 0.000000 14 H 1.072603 3.416244 1.824559 0.000000 15 H 2.738983 1.068439 2.602668 3.803473 0.000000 16 H 3.418001 1.072352 3.812389 4.290667 1.826990 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 -1.419911 0.105752 -0.314307 2 1 0 -1.816593 0.114645 -1.313907 3 6 0 -0.994868 1.303053 0.234490 4 6 0 -1.332454 -1.106018 0.349227 5 1 0 -0.613297 1.349123 1.234024 6 1 0 -1.070959 2.225535 -0.306506 7 1 0 -0.961095 -1.161450 1.354162 8 1 0 -1.677575 -2.016435 -0.099687 9 6 0 1.559303 -0.136633 0.205436 10 1 0 2.312300 -0.223825 0.968810 11 6 0 1.018805 -1.307460 -0.300848 12 6 0 1.185187 1.137693 -0.189023 13 1 0 0.288571 -1.302054 -1.080530 14 1 0 1.347569 -2.266319 0.049838 15 1 0 0.454384 1.292192 -0.952972 16 1 0 1.640319 2.010260 0.236915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938844 3.4056124 2.1856636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4206911036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.556969145 A.U. after 13 cycles Convg = 0.4741D-08 -V/T = 2.0019 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 0.042000140 0.014631761 -0.004421981 2 1 -0.001248347 0.000447639 0.000048936 3 6 -0.009503803 0.004195386 0.025177888 4 6 -0.019657298 -0.021030617 0.006301542 5 1 0.017494876 -0.002525700 -0.009376845 6 1 0.010400188 -0.000788262 -0.004063261 7 1 0.007503595 -0.000822919 -0.005920721 8 1 0.001553016 -0.000499544 -0.000609884 9 6 -0.009635000 0.017954371 -0.007310872 10 1 0.002895837 0.000026296 -0.000003462 11 6 0.013698047 -0.014111929 -0.002423069 12 6 0.013681948 0.001753997 -0.019722675 13 1 -0.024316148 0.002118812 0.008979172 14 1 -0.000000549 -0.000152606 0.000621449 15 1 -0.046112150 -0.001081852 0.012892791 16 1 0.001245647 -0.000114831 -0.000169008 ------------------------------------------------------------------- Cartesian Forces: Max 0.046112150 RMS 0.013425308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021762076 RMS 0.005104588 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 Eigenvalues --- -0.04210 -0.00021 0.00424 0.01080 0.01161 Eigenvalues --- 0.01366 0.01545 0.01740 0.01783 0.02011 Eigenvalues --- 0.02090 0.02210 0.02352 0.02581 0.02876 Eigenvalues --- 0.03736 0.04101 0.04788 0.05959 0.06723 Eigenvalues --- 0.07415 0.08646 0.09188 0.11120 0.12227 Eigenvalues --- 0.13243 0.15101 0.17136 0.29019 0.32392 Eigenvalues --- 0.34507 0.37509 0.38783 0.39015 0.39965 Eigenvalues --- 0.40136 0.40269 0.40302 0.40393 0.43992 Eigenvalues --- 0.44232 0.493601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.39198 -0.28606 -0.21875 -0.21679 -0.18170 D45 A7 D40 D34 D5 1 -0.17867 -0.17074 -0.16500 0.16493 -0.16065 RFO step: Lambda0=7.753964654D-04 Lambda=-3.53892490D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.03013975 RMS(Int)= 0.00079635 Iteration 2 RMS(Cart)= 0.00073355 RMS(Int)= 0.00041947 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00041947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03235 0.00051 0.00000 -0.00031 -0.00031 2.03204 R2 2.61532 -0.00257 0.00000 -0.00540 -0.00607 2.60925 R3 2.61597 -0.02176 0.00000 -0.00570 -0.00618 2.60979 R4 4.42693 0.00720 0.00000 0.04924 0.04916 4.47610 R5 4.36216 0.01007 0.00000 0.06375 0.06360 4.42576 R6 2.02367 -0.00665 0.00000 -0.00434 -0.00451 2.01916 R7 2.02601 -0.00074 0.00000 -0.00012 -0.00012 2.02590 R8 4.20834 -0.00422 0.00000 -0.03499 -0.03556 4.17279 R9 3.54066 0.01796 0.00000 0.10179 0.10239 3.64306 R10 2.02728 -0.00194 0.00000 -0.00166 -0.00166 2.02562 R11 2.02606 -0.00030 0.00000 -0.00003 -0.00003 2.02603 R12 4.10134 0.00340 0.00000 0.02658 0.02703 4.12837 R13 4.35225 0.00860 0.00000 0.04107 0.04097 4.39321 R14 2.03297 0.00011 0.00000 0.00021 0.00021 2.03317 R15 2.61800 -0.01898 0.00000 -0.00486 -0.00452 2.61348 R16 2.61812 0.00148 0.00000 -0.00388 -0.00373 2.61439 R17 2.01871 -0.00975 0.00000 -0.00723 -0.00703 2.01169 R18 2.02693 0.00019 0.00000 0.00059 0.00059 2.02751 R19 2.01906 -0.00957 0.00000 -0.00779 -0.00709 2.01196 R20 2.02645 0.00002 0.00000 0.00025 0.00025 2.02670 A1 2.06541 0.00228 0.00000 0.00717 0.00704 2.07245 A2 2.06696 0.00348 0.00000 0.00764 0.00720 2.07416 A3 1.54076 -0.00138 0.00000 -0.02723 -0.02697 1.51378 A4 1.60889 -0.00121 0.00000 -0.01769 -0.01741 1.59147 A5 2.15055 -0.00581 0.00000 -0.01536 -0.01507 2.13548 A6 2.01044 -0.00046 0.00000 0.01322 0.01301 2.02344 A7 2.13085 -0.00464 0.00000 -0.01960 -0.02033 2.11052 A8 1.18771 -0.00361 0.00000 -0.00703 -0.00785 1.17986 A9 2.11387 0.00108 0.00000 -0.00118 -0.00198 2.11188 A10 2.12056 -0.00029 0.00000 0.00043 0.00047 2.12103 A11 1.73250 -0.00288 0.00000 -0.00998 -0.01023 1.72227 A12 2.04796 -0.00116 0.00000 -0.00114 -0.00150 2.04646 A13 1.89251 0.00546 0.00000 0.04213 0.04174 1.93425 A14 1.60821 0.00405 0.00000 0.01641 0.01623 1.62444 A15 1.30786 0.00420 0.00000 0.00940 0.01025 1.31810 A16 2.11310 0.00056 0.00000 -0.00148 -0.00167 2.11143 A17 2.12032 -0.00083 0.00000 0.00096 0.00022 2.12054 A18 2.04854 -0.00003 0.00000 -0.00187 -0.00211 2.04643 A19 1.93252 0.00292 0.00000 0.04859 0.04848 1.98100 A20 1.45845 -0.00338 0.00000 -0.01542 -0.01537 1.44308 A21 2.05319 -0.00110 0.00000 -0.00197 -0.00172 2.05146 A22 2.05509 -0.00111 0.00000 -0.00156 -0.00132 2.05377 A23 2.17480 0.00220 0.00000 0.00329 0.00266 2.17746 A24 2.12838 0.00227 0.00000 0.01044 0.00964 2.13803 A25 2.11348 -0.00174 0.00000 -0.00426 -0.00425 2.10923 A26 2.04056 -0.00060 0.00000 -0.00772 -0.00772 2.03283 A27 1.85303 -0.00274 0.00000 -0.01845 -0.01877 1.83426 A28 1.85410 -0.00185 0.00000 -0.00481 -0.00535 1.84874 A29 1.69047 -0.00119 0.00000 -0.01751 -0.01789 1.67258 A30 1.46499 0.00809 0.00000 0.06185 0.06227 1.52726 A31 1.58211 -0.00182 0.00000 -0.00739 -0.00744 1.57467 A32 2.11915 0.00069 0.00000 0.00572 0.00478 2.12393 A33 2.11851 0.00039 0.00000 -0.00171 -0.00156 2.11695 A34 2.04501 -0.00126 0.00000 -0.00525 -0.00521 2.03980 A35 1.83677 -0.00599 0.00000 -0.07401 -0.07396 1.76281 A36 1.60101 -0.00668 0.00000 -0.09213 -0.09189 1.50912 A37 1.85795 -0.00921 0.00000 -0.06836 -0.06806 1.78989 D1 3.11702 -0.00504 0.00000 -0.02837 -0.02854 3.08847 D2 0.01968 0.00504 0.00000 0.02366 0.02351 0.04319 D3 -1.69603 0.00210 0.00000 0.01028 0.01051 -1.68553 D4 -0.04995 -0.00707 0.00000 -0.05395 -0.05420 -0.10415 D5 3.13590 0.00301 0.00000 -0.00192 -0.00214 3.13375 D6 1.42018 0.00007 0.00000 -0.01530 -0.01515 1.40504 D7 -1.37770 -0.00574 0.00000 -0.05038 -0.05051 -1.42821 D8 1.80814 0.00434 0.00000 0.00165 0.00155 1.80969 D9 0.09243 0.00140 0.00000 -0.01173 -0.01146 0.08098 D10 -3.12089 0.00307 0.00000 0.02017 0.02011 -3.10078 D11 -0.03386 -0.00358 0.00000 -0.03310 -0.03321 -0.06707 D12 0.04610 0.00512 0.00000 0.04578 0.04579 0.09189 D13 3.13313 -0.00153 0.00000 -0.00749 -0.00753 3.12560 D14 1.19028 0.00562 0.00000 0.05572 0.05585 1.24613 D15 -2.00587 -0.00103 0.00000 0.00245 0.00253 -2.00334 D16 2.90905 0.00350 0.00000 0.03756 0.03703 2.94608 D17 0.80228 0.00176 0.00000 0.04063 0.04033 0.84261 D18 1.28505 0.00406 0.00000 0.04526 0.04430 1.32935 D19 -2.81361 -0.00153 0.00000 -0.02006 -0.01990 -2.83351 D20 -0.61645 -0.00036 0.00000 -0.03425 -0.03389 -0.65034 D21 -1.29059 -0.00274 0.00000 -0.04270 -0.04235 -1.33294 D22 -0.82280 -0.00092 0.00000 -0.00782 -0.00756 -0.83036 D23 -3.10002 0.00150 0.00000 0.00891 0.00903 -3.09098 D24 -2.95913 -0.00108 0.00000 -0.01034 -0.00997 -2.96910 D25 1.04684 0.00134 0.00000 0.00639 0.00662 1.05346 D26 -0.08757 0.00062 0.00000 0.00812 0.00816 -0.07941 D27 -2.12739 0.00170 0.00000 0.01261 0.01313 -2.11426 D28 -3.10895 0.00233 0.00000 0.03144 0.03177 -3.07718 D29 -0.01050 0.00048 0.00000 -0.01252 -0.01247 -0.02297 D30 0.04893 0.00346 0.00000 0.04968 0.05003 0.09896 D31 -3.13581 0.00162 0.00000 0.00572 0.00579 -3.13002 D32 -2.09659 0.00632 0.00000 0.04387 0.04432 -2.05226 D33 -1.63913 0.00445 0.00000 0.03964 0.03976 -1.59937 D34 3.12447 -0.00439 0.00000 -0.02295 -0.02310 3.10137 D35 0.01846 0.00162 0.00000 0.01969 0.01965 0.03811 D36 1.02871 0.00518 0.00000 0.02561 0.02603 1.05474 D37 1.48616 0.00332 0.00000 0.02138 0.02147 1.50764 D38 -0.03342 -0.00552 0.00000 -0.04121 -0.04139 -0.07481 D39 -3.13943 0.00049 0.00000 0.00143 0.00136 -3.13807 D40 -0.94135 -0.00459 0.00000 -0.04971 -0.04893 -0.99029 D41 -1.52165 0.00318 0.00000 -0.02635 -0.02741 -1.54905 D42 2.24167 -0.00279 0.00000 -0.00754 -0.00657 2.23511 D43 1.66138 0.00498 0.00000 0.01581 0.01496 1.67634 D44 -0.70245 0.00241 0.00000 0.01812 0.01704 -0.68542 D45 0.94423 0.00586 0.00000 0.03462 0.03392 0.97814 D46 -2.23151 0.00012 0.00000 -0.00624 -0.00697 -2.23848 Item Value Threshold Converged? Maximum Force 0.021762 0.000450 NO RMS Force 0.005105 0.000300 NO Maximum Displacement 0.116019 0.001800 NO RMS Displacement 0.030424 0.001200 NO Predicted change in Energy=-1.084631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.677912 -0.041688 -2.102681 2 1 0 1.217498 0.020713 -3.072430 3 6 0 1.803586 -1.280411 -1.505811 4 6 0 2.068250 1.124508 -1.474272 5 1 0 2.298120 -1.390393 -0.565058 6 1 0 1.489620 -2.176735 -2.003140 7 1 0 2.563837 1.099962 -0.524121 8 1 0 1.977809 2.077880 -1.956313 9 6 0 0.046291 0.017515 0.393750 10 1 0 0.126817 0.035304 1.466494 11 6 0 0.031317 1.232571 -0.266616 12 6 0 0.004496 -1.218160 -0.227025 13 1 0 -0.103054 1.309538 -1.319833 14 1 0 0.076799 2.155597 0.278453 15 1 0 -0.110886 -1.310816 -1.281377 16 1 0 0.015731 -2.127680 0.341189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075308 0.000000 3 C 1.380754 2.119131 0.000000 4 C 1.381041 2.120437 2.419644 0.000000 5 H 2.137275 3.073414 1.068492 2.684071 0.000000 6 H 2.145644 2.458904 1.072058 3.393040 1.827590 7 H 2.140112 3.077545 2.684748 1.071912 2.504826 8 H 2.145677 2.460839 3.392849 1.072129 3.750615 9 C 2.982927 3.658707 2.895000 2.967028 2.823517 10 H 3.892407 4.668150 3.657493 3.688310 3.297632 11 C 2.775995 3.278448 3.315362 2.370487 3.479570 12 C 2.775336 3.332043 2.208143 3.361963 2.324789 13 H 2.368650 2.544902 3.221444 2.184639 3.691199 14 H 3.614058 4.133683 4.239285 2.846237 4.268468 15 H 2.342012 2.597199 1.927822 3.273628 2.514508 16 H 3.617555 4.208637 2.706602 4.252700 2.564015 6 7 8 9 10 6 H 0.000000 7 H 3.752090 0.000000 8 H 4.282788 1.830553 0.000000 9 C 3.555701 2.890020 3.674052 0.000000 10 H 4.334595 3.321915 4.394758 1.075909 0.000000 11 C 4.094574 2.549030 2.712647 1.382993 2.108611 12 C 2.505803 3.465860 4.212871 1.383474 2.110483 13 H 3.893279 2.790947 2.307693 2.151277 3.072480 14 H 5.096158 2.818484 2.934971 2.141406 2.430964 15 H 1.957646 3.679596 4.037505 2.143645 3.069093 16 H 2.769591 4.202294 5.178320 2.146056 2.440727 11 12 13 14 15 11 C 0.000000 12 C 2.451197 0.000000 13 H 1.064540 2.755912 0.000000 14 H 1.072914 3.412179 1.817327 0.000000 15 H 2.742039 1.064686 2.620648 3.805825 0.000000 16 H 3.414814 1.072483 3.819368 4.284171 1.820993 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 -1.403788 0.073411 -0.316773 2 1 0 -1.791915 0.065375 -1.319560 3 6 0 -1.016354 1.278091 0.235607 4 6 0 -1.255807 -1.126960 0.349925 5 1 0 -0.671137 1.334927 1.245196 6 1 0 -1.130882 2.201535 -0.296787 7 1 0 -0.907352 -1.155942 1.363203 8 1 0 -1.574743 -2.052983 -0.086221 9 6 0 1.526458 -0.105588 0.211880 10 1 0 2.247982 -0.180372 1.006481 11 6 0 1.017614 -1.284073 -0.302823 12 6 0 1.146479 1.161306 -0.193822 13 1 0 0.344138 -1.304560 -1.126992 14 1 0 1.350609 -2.234801 0.066466 15 1 0 0.464768 1.310130 -0.997985 16 1 0 1.580916 2.039562 0.242240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942673 3.5261368 2.2433664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8411694163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.567720374 A.U. after 12 cycles Convg = 0.9470D-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 0.039641618 0.009559962 -0.004686035 2 1 -0.001264502 0.000449371 0.000206035 3 6 -0.010134267 0.002883728 0.021716623 4 6 -0.018639848 -0.014092459 0.007418977 5 1 0.016544593 -0.002373202 -0.007443278 6 1 0.008804440 -0.000673023 -0.003308294 7 1 0.007730321 -0.000508895 -0.005562661 8 1 0.001897526 -0.000257390 -0.000547479 9 6 -0.011793652 0.012297034 -0.003938899 10 1 0.002981354 0.000018840 -0.000142503 11 6 0.016263967 -0.009729226 -0.002966095 12 6 0.014220979 0.001938342 -0.017659736 13 1 -0.024229191 0.001444896 0.006097436 14 1 -0.000364160 -0.000110130 0.000562046 15 1 -0.042575004 -0.000823777 0.010224605 16 1 0.000915823 -0.000024070 0.000029259 ------------------------------------------------------------------- Cartesian Forces: Max 0.042575004 RMS 0.012192043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015938793 RMS 0.004247888 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 1 2 3 Eigenvalues --- -0.04245 0.00161 0.00429 0.01089 0.01161 Eigenvalues --- 0.01363 0.01537 0.01734 0.01790 0.02012 Eigenvalues --- 0.02088 0.02209 0.02330 0.02630 0.02863 Eigenvalues --- 0.03743 0.04093 0.04821 0.05951 0.06698 Eigenvalues --- 0.07400 0.08639 0.09182 0.11109 0.12182 Eigenvalues --- 0.13219 0.15097 0.17100 0.28993 0.32284 Eigenvalues --- 0.34475 0.37494 0.38782 0.39015 0.39965 Eigenvalues --- 0.40136 0.40269 0.40302 0.40393 0.44001 Eigenvalues --- 0.44229 0.494371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38738 -0.29223 -0.21239 -0.20984 -0.18631 D45 A7 D40 A19 D34 1 -0.17332 -0.17254 -0.16887 0.16554 0.16389 RFO step: Lambda0=1.836155093D-04 Lambda=-3.19565072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.02592865 RMS(Int)= 0.00071051 Iteration 2 RMS(Cart)= 0.00061293 RMS(Int)= 0.00037566 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00037566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00038 0.00000 -0.00027 -0.00027 2.03177 R2 2.60925 -0.00151 0.00000 -0.00251 -0.00316 2.60609 R3 2.60979 -0.01490 0.00000 -0.00410 -0.00438 2.60541 R4 4.47610 0.00671 0.00000 0.05399 0.05396 4.53006 R5 4.42576 0.00955 0.00000 0.07340 0.07331 4.49907 R6 2.01916 -0.00457 0.00000 -0.00280 -0.00293 2.01622 R7 2.02590 -0.00048 0.00000 0.00010 0.00010 2.02599 R8 4.17279 -0.00379 0.00000 -0.03822 -0.03868 4.13411 R9 3.64306 0.01594 0.00000 0.10520 0.10564 3.74870 R10 2.02562 -0.00135 0.00000 -0.00111 -0.00111 2.02451 R11 2.02603 -0.00014 0.00000 0.00020 0.00020 2.02623 R12 4.12837 0.00355 0.00000 0.03092 0.03116 4.15953 R13 4.39321 0.00766 0.00000 0.04496 0.04493 4.43814 R14 2.03317 0.00008 0.00000 0.00012 0.00012 2.03329 R15 2.61348 -0.01350 0.00000 -0.00470 -0.00445 2.60903 R16 2.61439 0.00071 0.00000 -0.00243 -0.00234 2.61205 R17 2.01169 -0.00662 0.00000 -0.00422 -0.00405 2.00764 R18 2.02751 0.00018 0.00000 0.00052 0.00052 2.02803 R19 2.01196 -0.00679 0.00000 -0.00518 -0.00453 2.00744 R20 2.02670 0.00005 0.00000 0.00040 0.00040 2.02710 A1 2.07245 0.00178 0.00000 0.00579 0.00555 2.07800 A2 2.07416 0.00249 0.00000 0.00525 0.00489 2.07905 A3 1.51378 -0.00141 0.00000 -0.02035 -0.02014 1.49365 A4 1.59147 -0.00125 0.00000 -0.01845 -0.01817 1.57330 A5 2.13548 -0.00437 0.00000 -0.01222 -0.01195 2.12353 A6 2.02344 -0.00033 0.00000 0.00491 0.00468 2.02813 A7 2.11052 -0.00397 0.00000 -0.01819 -0.01888 2.09165 A8 1.17986 -0.00306 0.00000 -0.01151 -0.01223 1.16763 A9 2.11188 0.00063 0.00000 -0.00212 -0.00307 2.10882 A10 2.12103 -0.00031 0.00000 -0.00131 -0.00142 2.11961 A11 1.72227 -0.00229 0.00000 -0.00592 -0.00614 1.71613 A12 2.04646 -0.00103 0.00000 -0.00141 -0.00189 2.04457 A13 1.93425 0.00504 0.00000 0.04496 0.04455 1.97880 A14 1.62444 0.00346 0.00000 0.01636 0.01614 1.64058 A15 1.31810 0.00362 0.00000 0.01159 0.01236 1.33047 A16 2.11143 0.00032 0.00000 -0.00257 -0.00294 2.10848 A17 2.12054 -0.00068 0.00000 0.00032 -0.00026 2.12028 A18 2.04643 -0.00021 0.00000 -0.00273 -0.00309 2.04335 A19 1.98100 0.00319 0.00000 0.04130 0.04119 2.02219 A20 1.44308 -0.00234 0.00000 -0.00650 -0.00646 1.43661 A21 2.05146 -0.00073 0.00000 -0.00026 -0.00002 2.05144 A22 2.05377 -0.00080 0.00000 -0.00140 -0.00118 2.05260 A23 2.17746 0.00149 0.00000 0.00107 0.00044 2.17790 A24 2.13803 0.00168 0.00000 0.00580 0.00502 2.14305 A25 2.10923 -0.00138 0.00000 -0.00336 -0.00336 2.10587 A26 2.03283 -0.00048 0.00000 -0.00554 -0.00556 2.02728 A27 1.83426 -0.00224 0.00000 -0.01521 -0.01545 1.81881 A28 1.84874 -0.00174 0.00000 -0.00788 -0.00847 1.84027 A29 1.67258 -0.00123 0.00000 -0.01622 -0.01651 1.65607 A30 1.52726 0.00775 0.00000 0.06506 0.06536 1.59263 A31 1.57467 -0.00165 0.00000 -0.00876 -0.00881 1.56586 A32 2.12393 0.00069 0.00000 0.00669 0.00567 2.12960 A33 2.11695 0.00004 0.00000 -0.00361 -0.00353 2.11342 A34 2.03980 -0.00109 0.00000 -0.00604 -0.00599 2.03381 A35 1.76281 -0.00602 0.00000 -0.06487 -0.06486 1.69795 A36 1.50912 -0.00674 0.00000 -0.07823 -0.07803 1.43109 A37 1.78989 -0.00841 0.00000 -0.06764 -0.06728 1.72261 D1 3.08847 -0.00455 0.00000 -0.03208 -0.03218 3.05630 D2 0.04319 0.00451 0.00000 0.02892 0.02882 0.07200 D3 -1.68553 0.00192 0.00000 0.01344 0.01378 -1.67175 D4 -0.10415 -0.00684 0.00000 -0.05924 -0.05939 -0.16354 D5 3.13375 0.00222 0.00000 0.00177 0.00160 3.13535 D6 1.40504 -0.00038 0.00000 -0.01372 -0.01344 1.39160 D7 -1.42821 -0.00551 0.00000 -0.05163 -0.05177 -1.47998 D8 1.80969 0.00355 0.00000 0.00937 0.00922 1.81891 D9 0.08098 0.00096 0.00000 -0.00611 -0.00582 0.07516 D10 -3.10078 0.00281 0.00000 0.02123 0.02123 -3.07955 D11 -0.06707 -0.00364 0.00000 -0.03493 -0.03493 -0.10200 D12 0.09189 0.00513 0.00000 0.04839 0.04844 0.14033 D13 3.12560 -0.00132 0.00000 -0.00776 -0.00772 3.11788 D14 1.24613 0.00572 0.00000 0.05792 0.05792 1.30405 D15 -2.00334 -0.00073 0.00000 0.00177 0.00176 -2.00158 D16 2.94608 0.00316 0.00000 0.03094 0.03063 2.97671 D17 0.84261 0.00196 0.00000 0.03410 0.03399 0.87660 D18 1.32935 0.00370 0.00000 0.04162 0.04085 1.37020 D19 -2.83351 -0.00173 0.00000 -0.02444 -0.02433 -2.85784 D20 -0.65034 -0.00133 0.00000 -0.03977 -0.03931 -0.68965 D21 -1.33294 -0.00289 0.00000 -0.03940 -0.03907 -1.37201 D22 -0.83036 -0.00103 0.00000 -0.01125 -0.01114 -0.84150 D23 -3.09098 0.00127 0.00000 0.00668 0.00668 -3.08431 D24 -2.96910 -0.00108 0.00000 -0.01248 -0.01214 -2.98125 D25 1.05346 0.00122 0.00000 0.00544 0.00567 1.05913 D26 -0.07941 0.00056 0.00000 0.00465 0.00464 -0.07477 D27 -2.11426 0.00154 0.00000 0.00733 0.00756 -2.10670 D28 -3.07718 0.00253 0.00000 0.02878 0.02899 -3.04819 D29 -0.02297 -0.00014 0.00000 -0.01533 -0.01527 -0.03824 D30 0.09896 0.00389 0.00000 0.04931 0.04957 0.14853 D31 -3.13002 0.00121 0.00000 0.00521 0.00531 -3.12471 D32 -2.05226 0.00587 0.00000 0.04407 0.04453 -2.00773 D33 -1.59937 0.00434 0.00000 0.03896 0.03900 -1.56037 D34 3.10137 -0.00411 0.00000 -0.02853 -0.02872 3.07265 D35 0.03811 0.00164 0.00000 0.01811 0.01808 0.05619 D36 1.05474 0.00452 0.00000 0.02353 0.02396 1.07870 D37 1.50764 0.00299 0.00000 0.01842 0.01843 1.52606 D38 -0.07481 -0.00547 0.00000 -0.04907 -0.04929 -0.12410 D39 -3.13807 0.00029 0.00000 -0.00243 -0.00249 -3.14056 D40 -0.99029 -0.00448 0.00000 -0.04598 -0.04536 -1.03565 D41 -1.54905 0.00107 0.00000 -0.02853 -0.02920 -1.57826 D42 2.23511 -0.00187 0.00000 -0.00376 -0.00303 2.23208 D43 1.67634 0.00368 0.00000 0.01370 0.01313 1.68947 D44 -0.68542 0.00193 0.00000 0.01834 0.01723 -0.66819 D45 0.97814 0.00526 0.00000 0.03944 0.03884 1.01698 D46 -2.23848 -0.00021 0.00000 -0.00516 -0.00588 -2.24436 Item Value Threshold Converged? Maximum Force 0.015939 0.000450 NO RMS Force 0.004248 0.000300 NO Maximum Displacement 0.113217 0.001800 NO RMS Displacement 0.026116 0.001200 NO Predicted change in Energy=-1.020145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674515 -0.043918 -2.089319 2 1 0 1.212051 0.020936 -3.057772 3 6 0 1.802203 -1.279059 -1.489324 4 6 0 2.041062 1.116754 -1.441739 5 1 0 2.324763 -1.386656 -0.565357 6 1 0 1.510759 -2.178871 -1.994114 7 1 0 2.554475 1.082110 -0.502087 8 1 0 1.960612 2.073575 -1.918930 9 6 0 0.062920 0.022700 0.371159 10 1 0 0.179543 0.042462 1.440610 11 6 0 0.044672 1.233797 -0.291465 12 6 0 0.004720 -1.213710 -0.244047 13 1 0 -0.148239 1.316955 -1.332884 14 1 0 0.108788 2.156443 0.252914 15 1 0 -0.170798 -1.316268 -1.286705 16 1 0 0.022096 -2.119545 0.330270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075165 0.000000 3 C 1.379084 2.120918 0.000000 4 C 1.378722 2.121235 2.408161 0.000000 5 H 2.132657 3.071086 1.066939 2.667507 0.000000 6 H 2.143340 2.461655 1.072108 3.383414 1.825255 7 H 2.135784 3.075665 2.667521 1.071326 2.480237 8 H 2.143515 2.463865 3.383756 1.072235 3.733358 9 C 2.942044 3.616362 2.860258 2.897688 2.824762 10 H 3.834423 4.615406 3.600549 3.595454 3.266229 11 C 2.742484 3.238249 3.292146 2.307033 3.484337 12 C 2.749846 3.301370 2.187677 3.318466 2.348563 13 H 2.397207 2.550548 3.250844 2.201129 3.743575 14 H 3.574793 4.091238 4.207817 2.772451 4.258364 15 H 2.380807 2.614778 1.983727 3.291801 2.598677 16 H 3.590700 4.180488 2.680694 4.205933 2.577120 6 7 8 9 10 6 H 0.000000 7 H 3.734901 0.000000 8 H 4.276835 1.828420 0.000000 9 C 3.540858 2.844776 3.612731 0.000000 10 H 4.301603 3.239636 4.310932 1.075973 0.000000 11 C 4.085918 2.523189 2.650414 1.380637 2.106551 12 C 2.502484 3.440730 4.175762 1.382236 2.108696 13 H 3.925596 2.837260 2.315853 2.150220 3.069861 14 H 5.080316 2.775898 2.855351 2.137509 2.425808 15 H 2.017955 3.714156 4.053844 2.143823 3.067105 16 H 2.760869 4.166096 5.137995 2.143025 2.435553 11 12 13 14 15 11 C 0.000000 12 C 2.448292 0.000000 13 H 1.062395 2.759208 0.000000 14 H 1.073190 3.408186 1.812611 0.000000 15 H 2.745863 1.062291 2.633725 3.808979 0.000000 16 H 3.410567 1.072697 3.821601 4.277567 1.815784 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 -1.390916 0.043890 -0.318842 2 1 0 -1.769857 0.023638 -1.324810 3 6 0 -1.033151 1.253776 0.237982 4 6 0 -1.190317 -1.146791 0.346676 5 1 0 -0.727453 1.317031 1.258230 6 1 0 -1.185612 2.177108 -0.285115 7 1 0 -0.867765 -1.156788 1.368244 8 1 0 -1.489195 -2.084001 -0.079935 9 6 0 1.499171 -0.075901 0.218439 10 1 0 2.189555 -0.136358 1.041501 11 6 0 1.020700 -1.261880 -0.301828 12 6 0 1.109196 1.182664 -0.199307 13 1 0 0.402250 -1.303613 -1.164650 14 1 0 1.358906 -2.204550 0.083821 15 1 0 0.479826 1.326156 -1.042968 16 1 0 1.521256 2.066821 0.246958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954856 3.6295439 2.2927213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0227771383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.577822533 A.U. after 12 cycles Convg = 0.7083D-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 0.037022076 0.005914515 -0.004852854 2 1 -0.001264123 0.000377493 0.000315218 3 6 -0.010706532 0.001875320 0.018589216 4 6 -0.017210458 -0.008837950 0.007690981 5 1 0.015099450 -0.002237192 -0.005724183 6 1 0.007321217 -0.000632340 -0.002564381 7 1 0.007540292 -0.000203266 -0.005047940 8 1 0.002000981 -0.000098906 -0.000494595 9 6 -0.013522631 0.007928547 -0.000754616 10 1 0.003036403 0.000036569 -0.000282936 11 6 0.017896374 -0.006335754 -0.003642183 12 6 0.015173916 0.001544328 -0.016014613 13 1 -0.023544922 0.001052543 0.004148944 14 1 -0.000701071 -0.000064862 0.000500170 15 1 -0.038708889 -0.000322729 0.008006768 16 1 0.000567917 0.000003684 0.000127003 ------------------------------------------------------------------- Cartesian Forces: Max 0.038708889 RMS 0.011176512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013756072 RMS 0.003556827 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 2 3 4 Eigenvalues --- -0.04244 0.00331 0.00445 0.01110 0.01169 Eigenvalues --- 0.01358 0.01533 0.01728 0.01794 0.02011 Eigenvalues --- 0.02085 0.02207 0.02315 0.02658 0.02885 Eigenvalues --- 0.03761 0.04083 0.04842 0.05940 0.06665 Eigenvalues --- 0.07376 0.08628 0.09173 0.11091 0.12107 Eigenvalues --- 0.13183 0.15084 0.17033 0.28918 0.32068 Eigenvalues --- 0.34408 0.37439 0.38778 0.39014 0.39965 Eigenvalues --- 0.40135 0.40267 0.40301 0.40394 0.43982 Eigenvalues --- 0.44221 0.494861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38729 -0.29182 -0.21008 -0.20706 -0.18590 A7 D45 D40 A19 D34 1 -0.17316 -0.17162 -0.16882 0.16696 0.16508 RFO step: Lambda0=5.982788532D-05 Lambda=-2.82638421D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.02283908 RMS(Int)= 0.00067124 Iteration 2 RMS(Cart)= 0.00056068 RMS(Int)= 0.00035366 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00035366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03177 0.00028 0.00000 -0.00017 -0.00017 2.03160 R2 2.60609 -0.00050 0.00000 -0.00089 -0.00148 2.60461 R3 2.60541 -0.00967 0.00000 -0.00124 -0.00142 2.60399 R4 4.53006 0.00624 0.00000 0.05739 0.05737 4.58743 R5 4.49907 0.00890 0.00000 0.07558 0.07553 4.57461 R6 2.01622 -0.00278 0.00000 -0.00080 -0.00093 2.01530 R7 2.02599 -0.00025 0.00000 0.00036 0.00036 2.02635 R8 4.13411 -0.00355 0.00000 -0.04089 -0.04125 4.09286 R9 3.74870 0.01376 0.00000 0.10241 0.10271 3.85141 R10 2.02451 -0.00081 0.00000 -0.00039 -0.00039 2.02412 R11 2.02623 -0.00002 0.00000 0.00040 0.00040 2.02663 R12 4.15953 0.00359 0.00000 0.03484 0.03497 4.19450 R13 4.43814 0.00652 0.00000 0.03934 0.03939 4.47754 R14 2.03329 0.00005 0.00000 -0.00007 -0.00007 2.03323 R15 2.60903 -0.00893 0.00000 -0.00228 -0.00210 2.60692 R16 2.61205 0.00041 0.00000 -0.00166 -0.00160 2.61045 R17 2.00764 -0.00408 0.00000 -0.00114 -0.00101 2.00663 R18 2.02803 0.00016 0.00000 0.00040 0.00040 2.02843 R19 2.00744 -0.00444 0.00000 -0.00202 -0.00143 2.00601 R20 2.02710 0.00007 0.00000 0.00048 0.00048 2.02759 A1 2.07800 0.00131 0.00000 0.00369 0.00340 2.08140 A2 2.07905 0.00162 0.00000 0.00231 0.00198 2.08103 A3 1.49365 -0.00131 0.00000 -0.01569 -0.01553 1.47812 A4 1.57330 -0.00126 0.00000 -0.01827 -0.01802 1.55529 A5 2.12353 -0.00310 0.00000 -0.00801 -0.00777 2.11576 A6 2.02813 -0.00043 0.00000 -0.00275 -0.00300 2.02512 A7 2.09165 -0.00330 0.00000 -0.01866 -0.01933 2.07232 A8 1.16763 -0.00264 0.00000 -0.01712 -0.01777 1.14986 A9 2.10882 0.00024 0.00000 -0.00308 -0.00400 2.10481 A10 2.11961 -0.00036 0.00000 -0.00256 -0.00275 2.11686 A11 1.71613 -0.00166 0.00000 -0.00204 -0.00226 1.71387 A12 2.04457 -0.00092 0.00000 -0.00233 -0.00279 2.04178 A13 1.97880 0.00456 0.00000 0.04272 0.04231 2.02112 A14 1.64058 0.00282 0.00000 0.01436 0.01416 1.65474 A15 1.33047 0.00304 0.00000 0.01259 0.01327 1.34373 A16 2.10848 0.00009 0.00000 -0.00334 -0.00378 2.10470 A17 2.12028 -0.00057 0.00000 -0.00090 -0.00137 2.11891 A18 2.04335 -0.00034 0.00000 -0.00338 -0.00379 2.03956 A19 2.02219 0.00309 0.00000 0.03495 0.03483 2.05702 A20 1.43661 -0.00143 0.00000 -0.00006 0.00004 1.43665 A21 2.05144 -0.00039 0.00000 0.00151 0.00175 2.05320 A22 2.05260 -0.00047 0.00000 0.00026 0.00049 2.05308 A23 2.17790 0.00079 0.00000 -0.00289 -0.00361 2.17429 A24 2.14305 0.00105 0.00000 0.00089 0.00003 2.14308 A25 2.10587 -0.00102 0.00000 -0.00214 -0.00217 2.10371 A26 2.02728 -0.00037 0.00000 -0.00391 -0.00398 2.02330 A27 1.81881 -0.00170 0.00000 -0.01157 -0.01175 1.80705 A28 1.84027 -0.00161 0.00000 -0.00932 -0.00986 1.83041 A29 1.65607 -0.00117 0.00000 -0.01406 -0.01425 1.64182 A30 1.59263 0.00725 0.00000 0.06594 0.06619 1.65881 A31 1.56586 -0.00147 0.00000 -0.00864 -0.00870 1.55716 A32 2.12960 0.00054 0.00000 0.00422 0.00309 2.13268 A33 2.11342 -0.00022 0.00000 -0.00388 -0.00383 2.10958 A34 2.03381 -0.00087 0.00000 -0.00549 -0.00545 2.02836 A35 1.69795 -0.00564 0.00000 -0.05916 -0.05924 1.63871 A36 1.43109 -0.00634 0.00000 -0.07021 -0.07007 1.36103 A37 1.72261 -0.00741 0.00000 -0.06347 -0.06319 1.65942 D1 3.05630 -0.00397 0.00000 -0.03099 -0.03100 3.02529 D2 0.07200 0.00402 0.00000 0.03033 0.03025 0.10226 D3 -1.67175 0.00179 0.00000 0.01507 0.01544 -1.65631 D4 -0.16354 -0.00644 0.00000 -0.06084 -0.06092 -0.22446 D5 3.13535 0.00155 0.00000 0.00048 0.00033 3.13569 D6 1.39160 -0.00067 0.00000 -0.01478 -0.01448 1.37712 D7 -1.47998 -0.00516 0.00000 -0.05083 -0.05095 -1.53093 D8 1.81891 0.00283 0.00000 0.01049 0.01031 1.82922 D9 0.07516 0.00061 0.00000 -0.00477 -0.00450 0.07066 D10 -3.07955 0.00251 0.00000 0.02116 0.02120 -3.05835 D11 -0.10200 -0.00349 0.00000 -0.03518 -0.03510 -0.13710 D12 0.14033 0.00499 0.00000 0.05097 0.05105 0.19138 D13 3.11788 -0.00101 0.00000 -0.00537 -0.00525 3.11264 D14 1.30405 0.00556 0.00000 0.05943 0.05933 1.36338 D15 -2.00158 -0.00045 0.00000 0.00309 0.00303 -1.99855 D16 2.97671 0.00285 0.00000 0.02998 0.02978 3.00649 D17 0.87660 0.00214 0.00000 0.03458 0.03454 0.91114 D18 1.37020 0.00341 0.00000 0.04159 0.04095 1.41114 D19 -2.85784 -0.00197 0.00000 -0.02949 -0.02943 -2.88728 D20 -0.68965 -0.00217 0.00000 -0.04672 -0.04622 -0.73587 D21 -1.37201 -0.00296 0.00000 -0.03940 -0.03907 -1.41108 D22 -0.84150 -0.00114 0.00000 -0.01297 -0.01296 -0.85446 D23 -3.08431 0.00094 0.00000 0.00305 0.00299 -3.08132 D24 -2.98125 -0.00109 0.00000 -0.01311 -0.01286 -2.99410 D25 1.05913 0.00098 0.00000 0.00290 0.00309 1.06222 D26 -0.07477 0.00043 0.00000 0.00336 0.00333 -0.07144 D27 -2.10670 0.00121 0.00000 0.00401 0.00406 -2.10264 D28 -3.04819 0.00254 0.00000 0.02872 0.02885 -3.01934 D29 -0.03824 -0.00067 0.00000 -0.01990 -0.01982 -0.05806 D30 0.14853 0.00413 0.00000 0.05333 0.05354 0.20207 D31 -3.12471 0.00091 0.00000 0.00471 0.00487 -3.11984 D32 -2.00773 0.00534 0.00000 0.04460 0.04503 -1.96270 D33 -1.56037 0.00413 0.00000 0.03956 0.03957 -1.52080 D34 3.07265 -0.00381 0.00000 -0.03037 -0.03054 3.04210 D35 0.05619 0.00168 0.00000 0.02044 0.02040 0.07659 D36 1.07870 0.00375 0.00000 0.02001 0.02038 1.09909 D37 1.52606 0.00255 0.00000 0.01498 0.01492 1.54098 D38 -0.12410 -0.00539 0.00000 -0.05496 -0.05519 -0.17930 D39 -3.14056 0.00010 0.00000 -0.00415 -0.00425 3.13838 D40 -1.03565 -0.00427 0.00000 -0.04762 -0.04699 -1.08264 D41 -1.57826 -0.00044 0.00000 -0.03398 -0.03439 -1.61264 D42 2.23208 -0.00114 0.00000 -0.00115 -0.00051 2.23157 D43 1.68947 0.00269 0.00000 0.01249 0.01209 1.70156 D44 -0.66819 0.00152 0.00000 0.01816 0.01713 -0.65105 D45 1.01698 0.00477 0.00000 0.04359 0.04296 1.05994 D46 -2.24436 -0.00045 0.00000 -0.00497 -0.00568 -2.25004 Item Value Threshold Converged? Maximum Force 0.013756 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.112304 0.001800 NO RMS Displacement 0.023001 0.001200 NO Predicted change in Energy=-9.168031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675312 -0.046305 -2.077095 2 1 0 1.211565 0.018882 -3.044812 3 6 0 1.799529 -1.278085 -1.471293 4 6 0 2.017602 1.112926 -1.415408 5 1 0 2.348186 -1.383376 -0.562885 6 1 0 1.528421 -2.180372 -1.983348 7 1 0 2.548561 1.073579 -0.485984 8 1 0 1.946975 2.070609 -1.892897 9 6 0 0.076082 0.025240 0.353753 10 1 0 0.226770 0.044180 1.418918 11 6 0 0.058050 1.233560 -0.311624 12 6 0 0.004478 -1.209579 -0.261336 13 1 0 -0.191074 1.319966 -1.340224 14 1 0 0.137495 2.156220 0.231125 15 1 0 -0.230226 -1.315701 -1.291145 16 1 0 0.026417 -2.114040 0.315463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075075 0.000000 3 C 1.378299 2.122213 0.000000 4 C 1.377973 2.121694 2.401586 0.000000 5 H 2.129166 3.068908 1.066450 2.658497 0.000000 6 H 2.141170 2.462483 1.072297 3.377524 1.823439 7 H 2.132684 3.073686 2.657482 1.071118 2.466312 8 H 2.142208 2.465222 3.378349 1.072446 3.722891 9 C 2.910615 3.583239 2.828377 2.842972 2.826107 10 H 3.785310 4.571143 3.546163 3.518906 3.235099 11 C 2.714863 3.205676 3.268936 2.252274 3.486575 12 C 2.727980 3.273212 2.165848 3.283075 2.369410 13 H 2.427566 2.562389 3.275599 2.219633 3.789480 14 H 3.541734 4.056304 4.177922 2.708198 4.248099 15 H 2.420777 2.633481 2.038081 3.311556 2.680140 16 H 3.566331 4.152755 2.652402 4.168218 2.587658 6 7 8 9 10 6 H 0.000000 7 H 3.724377 0.000000 8 H 4.272495 1.826302 0.000000 9 C 3.526479 2.813774 3.568083 0.000000 10 H 4.268295 3.174748 4.246603 1.075938 0.000000 11 C 4.075731 2.501728 2.601752 1.379525 2.106624 12 C 2.496030 3.425732 4.146676 1.381390 2.108217 13 H 3.952549 2.880284 2.332417 2.148778 3.068402 14 H 5.064050 2.738539 2.791597 2.135389 2.424776 15 H 2.078375 3.752147 4.070554 2.144210 3.066360 16 H 2.746806 4.142999 5.106534 2.140199 2.432215 11 12 13 14 15 11 C 0.000000 12 C 2.444243 0.000000 13 H 1.061861 2.756962 0.000000 14 H 1.073401 3.404235 1.810088 0.000000 15 H 2.746142 1.061534 2.636414 3.808774 0.000000 16 H 3.405974 1.072953 3.818507 4.272537 1.812291 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 -1.381155 0.023248 -0.319152 2 1 0 -1.751563 -0.003796 -1.328038 3 6 0 -1.040348 1.235601 0.240992 4 6 0 -1.138543 -1.161906 0.340666 5 1 0 -0.771877 1.301352 1.270999 6 1 0 -1.223790 2.158147 -0.273866 7 1 0 -0.842289 -1.161966 1.369999 8 1 0 -1.426252 -2.105177 -0.080765 9 6 0 1.477016 -0.053722 0.225469 10 1 0 2.135966 -0.102833 1.074595 11 6 0 1.019351 -1.244685 -0.299162 12 6 0 1.078742 1.197020 -0.204950 13 1 0 0.455828 -1.298490 -1.197546 14 1 0 1.358493 -2.182063 0.098954 15 1 0 0.503199 1.335144 -1.086158 16 1 0 1.471905 2.086345 0.248647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959414 3.7195150 2.3349907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0004163884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.586898119 A.U. after 12 cycles Convg = 0.4915D-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 0.034153212 0.003584866 -0.004949945 2 1 -0.001212099 0.000277558 0.000347654 3 6 -0.010599724 0.001302952 0.015767276 4 6 -0.015756910 -0.005515710 0.007508531 5 1 0.013240485 -0.002127598 -0.004406989 6 1 0.006092414 -0.000613155 -0.001940188 7 1 0.007070249 0.000068766 -0.004531073 8 1 0.001965737 -0.000018191 -0.000460358 9 6 -0.014466138 0.005018987 0.001597723 10 1 0.003033187 0.000066564 -0.000410225 11 6 0.018474316 -0.004106581 -0.004416437 12 6 0.015438446 0.001068361 -0.014667879 13 1 -0.022173495 0.000865134 0.003251836 14 1 -0.001015001 -0.000026289 0.000482216 15 1 -0.034532197 0.000166823 0.006683390 16 1 0.000287520 -0.000012489 0.000144467 ------------------------------------------------------------------- Cartesian Forces: Max 0.034532197 RMS 0.010245455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011759766 RMS 0.003039400 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 3 4 5 Eigenvalues --- -0.04238 0.00406 0.00539 0.01121 0.01192 Eigenvalues --- 0.01352 0.01528 0.01721 0.01795 0.02013 Eigenvalues --- 0.02082 0.02205 0.02305 0.02661 0.02933 Eigenvalues --- 0.03779 0.04070 0.04846 0.05924 0.06620 Eigenvalues --- 0.07340 0.08611 0.09161 0.11063 0.11991 Eigenvalues --- 0.13142 0.15057 0.16928 0.28819 0.31766 Eigenvalues --- 0.34312 0.37340 0.38772 0.39013 0.39965 Eigenvalues --- 0.40133 0.40265 0.40299 0.40394 0.43949 Eigenvalues --- 0.44206 0.495091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38625 -0.29247 -0.20862 -0.20360 -0.18680 A7 D45 D40 A19 D34 1 -0.17323 -0.16965 -0.16891 0.16842 0.16565 RFO step: Lambda0=1.160229071D-05 Lambda=-2.45245656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.02054983 RMS(Int)= 0.00064831 Iteration 2 RMS(Cart)= 0.00052835 RMS(Int)= 0.00033962 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00033962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03160 0.00023 0.00000 -0.00007 -0.00007 2.03152 R2 2.60461 0.00014 0.00000 0.00059 0.00004 2.60465 R3 2.60399 -0.00624 0.00000 0.00019 0.00007 2.60406 R4 4.58743 0.00583 0.00000 0.06216 0.06214 4.64957 R5 4.57461 0.00815 0.00000 0.07763 0.07762 4.65223 R6 2.01530 -0.00157 0.00000 0.00057 0.00044 2.01574 R7 2.02635 -0.00010 0.00000 0.00058 0.00058 2.02693 R8 4.09286 -0.00325 0.00000 -0.04282 -0.04310 4.04976 R9 3.85141 0.01176 0.00000 0.09906 0.09922 3.95063 R10 2.02412 -0.00043 0.00000 0.00015 0.00015 2.02427 R11 2.02663 0.00006 0.00000 0.00058 0.00058 2.02721 R12 4.19450 0.00341 0.00000 0.03760 0.03768 4.23218 R13 4.47754 0.00541 0.00000 0.03254 0.03267 4.51021 R14 2.03323 0.00002 0.00000 -0.00021 -0.00021 2.03302 R15 2.60692 -0.00571 0.00000 -0.00072 -0.00061 2.60632 R16 2.61045 0.00032 0.00000 -0.00057 -0.00054 2.60991 R17 2.00663 -0.00241 0.00000 0.00091 0.00101 2.00763 R18 2.02843 0.00015 0.00000 0.00034 0.00034 2.02877 R19 2.00601 -0.00290 0.00000 0.00001 0.00055 2.00656 R20 2.02759 0.00009 0.00000 0.00054 0.00054 2.02812 A1 2.08140 0.00092 0.00000 0.00187 0.00152 2.08292 A2 2.08103 0.00102 0.00000 0.00031 -0.00003 2.08100 A3 1.47812 -0.00111 0.00000 -0.01100 -0.01088 1.46724 A4 1.55529 -0.00116 0.00000 -0.01717 -0.01693 1.53836 A5 2.11576 -0.00217 0.00000 -0.00519 -0.00498 2.11078 A6 2.02512 -0.00060 0.00000 -0.00973 -0.00998 2.01514 A7 2.07232 -0.00285 0.00000 -0.02034 -0.02097 2.05136 A8 1.14986 -0.00237 0.00000 -0.02190 -0.02246 1.12739 A9 2.10481 0.00000 0.00000 -0.00391 -0.00478 2.10003 A10 2.11686 -0.00040 0.00000 -0.00375 -0.00399 2.11287 A11 1.71387 -0.00115 0.00000 0.00150 0.00126 1.71513 A12 2.04178 -0.00085 0.00000 -0.00339 -0.00384 2.03793 A13 2.02112 0.00392 0.00000 0.03920 0.03878 2.05990 A14 1.65474 0.00228 0.00000 0.01300 0.01283 1.66757 A15 1.34373 0.00258 0.00000 0.01400 0.01460 1.35834 A16 2.10470 -0.00007 0.00000 -0.00395 -0.00444 2.10026 A17 2.11891 -0.00053 0.00000 -0.00214 -0.00254 2.11638 A18 2.03956 -0.00041 0.00000 -0.00409 -0.00451 2.03505 A19 2.05702 0.00278 0.00000 0.02859 0.02849 2.08551 A20 1.43665 -0.00079 0.00000 0.00470 0.00484 1.44149 A21 2.05320 -0.00015 0.00000 0.00283 0.00306 2.05626 A22 2.05308 -0.00020 0.00000 0.00146 0.00167 2.05475 A23 2.17429 0.00023 0.00000 -0.00617 -0.00697 2.16732 A24 2.14308 0.00051 0.00000 -0.00357 -0.00449 2.13860 A25 2.10371 -0.00074 0.00000 -0.00136 -0.00144 2.10227 A26 2.02330 -0.00028 0.00000 -0.00275 -0.00290 2.02040 A27 1.80705 -0.00126 0.00000 -0.00801 -0.00812 1.79893 A28 1.83041 -0.00146 0.00000 -0.01031 -0.01079 1.81962 A29 1.64182 -0.00102 0.00000 -0.01155 -0.01164 1.63018 A30 1.65881 0.00659 0.00000 0.06627 0.06649 1.72530 A31 1.55716 -0.00128 0.00000 -0.00842 -0.00849 1.54866 A32 2.13268 0.00030 0.00000 0.00113 -0.00010 2.13258 A33 2.10958 -0.00034 0.00000 -0.00392 -0.00391 2.10567 A34 2.02836 -0.00069 0.00000 -0.00500 -0.00501 2.02335 A35 1.63871 -0.00507 0.00000 -0.05404 -0.05419 1.58452 A36 1.36103 -0.00572 0.00000 -0.06296 -0.06286 1.29817 A37 1.65942 -0.00634 0.00000 -0.05935 -0.05918 1.60024 D1 3.02529 -0.00336 0.00000 -0.02930 -0.02925 2.99604 D2 0.10226 0.00355 0.00000 0.03151 0.03144 0.13370 D3 -1.65631 0.00166 0.00000 0.01594 0.01632 -1.63999 D4 -0.22446 -0.00590 0.00000 -0.06179 -0.06181 -0.28627 D5 3.13569 0.00101 0.00000 -0.00098 -0.00112 3.13457 D6 1.37712 -0.00088 0.00000 -0.01655 -0.01624 1.36088 D7 -1.53093 -0.00464 0.00000 -0.04862 -0.04869 -1.57962 D8 1.82922 0.00227 0.00000 0.01219 0.01201 1.84123 D9 0.07066 0.00038 0.00000 -0.00338 -0.00312 0.06753 D10 -3.05835 0.00223 0.00000 0.02103 0.02109 -3.03726 D11 -0.13710 -0.00325 0.00000 -0.03480 -0.03466 -0.17176 D12 0.19138 0.00478 0.00000 0.05341 0.05353 0.24491 D13 3.11264 -0.00070 0.00000 -0.00242 -0.00223 3.11041 D14 1.36338 0.00519 0.00000 0.05944 0.05925 1.42263 D15 -1.99855 -0.00029 0.00000 0.00361 0.00350 -1.99506 D16 3.00649 0.00257 0.00000 0.02911 0.02897 3.03546 D17 0.91114 0.00222 0.00000 0.03433 0.03434 0.94547 D18 1.41114 0.00310 0.00000 0.04078 0.04026 1.45140 D19 -2.88728 -0.00212 0.00000 -0.03392 -0.03391 -2.92119 D20 -0.73587 -0.00263 0.00000 -0.05158 -0.05107 -0.78695 D21 -1.41108 -0.00289 0.00000 -0.03887 -0.03856 -1.44964 D22 -0.85446 -0.00117 0.00000 -0.01423 -0.01432 -0.86878 D23 -3.08132 0.00061 0.00000 -0.00030 -0.00040 -3.08172 D24 -2.99410 -0.00105 0.00000 -0.01358 -0.01341 -3.00751 D25 1.06222 0.00074 0.00000 0.00035 0.00051 1.06273 D26 -0.07144 0.00032 0.00000 0.00198 0.00192 -0.06953 D27 -2.10264 0.00089 0.00000 0.00098 0.00093 -2.10171 D28 -3.01934 0.00243 0.00000 0.02815 0.02823 -2.99111 D29 -0.05806 -0.00108 0.00000 -0.02455 -0.02446 -0.08252 D30 0.20207 0.00420 0.00000 0.05663 0.05680 0.25887 D31 -3.11984 0.00069 0.00000 0.00393 0.00412 -3.11572 D32 -1.96270 0.00478 0.00000 0.04491 0.04530 -1.91739 D33 -1.52080 0.00383 0.00000 0.04004 0.04002 -1.48078 D34 3.04210 -0.00343 0.00000 -0.03175 -0.03188 3.01022 D35 0.07659 0.00169 0.00000 0.02293 0.02287 0.09947 D36 1.09909 0.00301 0.00000 0.01649 0.01681 1.11590 D37 1.54098 0.00206 0.00000 0.01162 0.01152 1.55251 D38 -0.17930 -0.00520 0.00000 -0.06017 -0.06038 -0.23967 D39 3.13838 -0.00007 0.00000 -0.00549 -0.00562 3.13276 D40 -1.08264 -0.00400 0.00000 -0.04817 -0.04753 -1.13017 D41 -1.61264 -0.00133 0.00000 -0.03703 -0.03725 -1.64990 D42 2.23157 -0.00058 0.00000 0.00214 0.00271 2.23428 D43 1.70156 0.00208 0.00000 0.01328 0.01298 1.71455 D44 -0.65105 0.00118 0.00000 0.01778 0.01686 -0.63419 D45 1.05994 0.00429 0.00000 0.04714 0.04648 1.10642 D46 -2.25004 -0.00058 0.00000 -0.00509 -0.00579 -2.25583 Item Value Threshold Converged? Maximum Force 0.011760 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.109923 0.001800 NO RMS Displacement 0.020687 0.001200 NO Predicted change in Energy=-8.139521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680121 -0.048875 -2.066540 2 1 0 1.216062 0.014788 -3.034165 3 6 0 1.795933 -1.277424 -1.452519 4 6 0 1.997271 1.111668 -1.394627 5 1 0 2.368153 -1.380729 -0.558259 6 1 0 1.543516 -2.181481 -1.971599 7 1 0 2.545033 1.071917 -0.474932 8 1 0 1.936150 2.068236 -1.876330 9 6 0 0.086188 0.026067 0.340947 10 1 0 0.268993 0.041866 1.401013 11 6 0 0.071174 1.232328 -0.327567 12 6 0 0.004363 -1.205487 -0.278750 13 1 0 -0.232008 1.319578 -1.342036 14 1 0 0.162212 2.155272 0.213228 15 1 0 -0.288395 -1.309440 -1.294112 16 1 0 0.029378 -2.110580 0.297459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075036 0.000000 3 C 1.378320 2.123126 0.000000 4 C 1.378010 2.121678 2.398259 0.000000 5 H 2.126532 3.066741 1.066682 2.655016 0.000000 6 H 2.139085 2.461681 1.072603 3.373962 1.821747 7 H 2.130132 3.071378 2.652589 1.071197 2.460427 8 H 2.141002 2.464905 3.375309 1.072751 3.717432 9 C 2.888293 3.559231 2.799793 2.800533 2.827546 10 H 3.744789 4.535249 3.494956 3.456447 3.204528 11 C 2.693366 3.181013 3.246408 2.205227 3.486747 12 C 2.709633 3.248014 2.143043 3.253625 2.386701 13 H 2.460449 2.581218 3.296842 2.239571 3.829727 14 H 3.515630 4.029619 4.150561 2.653630 4.238476 15 H 2.461854 2.654196 2.090584 3.331087 2.757501 16 H 3.544583 4.126151 2.622459 4.137468 2.595150 6 7 8 9 10 6 H 0.000000 7 H 3.718554 0.000000 8 H 4.268880 1.824091 0.000000 9 C 3.513538 2.793811 3.536825 0.000000 10 H 4.235823 3.124186 4.198400 1.075829 0.000000 11 C 4.065062 2.483431 2.564282 1.379203 2.108156 12 C 2.487427 3.417610 4.123266 1.381103 2.108916 13 H 3.975708 2.919788 2.355179 2.146357 3.067225 14 H 5.048653 2.706485 2.742386 2.134386 2.426669 15 H 2.139006 3.790809 4.086107 2.144133 3.066008 16 H 2.728785 4.129575 5.081696 2.137845 2.430694 11 12 13 14 15 11 C 0.000000 12 C 2.439220 0.000000 13 H 1.062393 2.749983 0.000000 14 H 1.073579 3.400244 1.809043 0.000000 15 H 2.743006 1.061825 2.630059 3.805174 0.000000 16 H 3.401094 1.073236 3.810807 4.268751 1.809945 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 -1.375104 0.009836 -0.317877 2 1 0 -1.738301 -0.019677 -1.329272 3 6 0 -1.040034 1.222860 0.244320 4 6 0 -1.098366 -1.173065 0.332564 5 1 0 -0.805659 1.288722 1.282848 6 1 0 -1.248763 2.144485 -0.263144 7 1 0 -0.827607 -1.170099 1.368973 8 1 0 -1.382205 -2.118673 -0.087027 9 6 0 1.459823 -0.037862 0.232713 10 1 0 2.087503 -0.077726 1.105546 11 6 0 1.014846 -1.231872 -0.295053 12 6 0 1.054061 1.205575 -0.210761 13 1 0 0.505866 -1.290769 -1.225724 14 1 0 1.352537 -2.166130 0.112009 15 1 0 0.533808 1.337287 -1.126982 16 1 0 1.431474 2.099745 0.247338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967845 3.7959705 2.3705581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8007774481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.594955319 A.U. after 12 cycles Convg = 0.5219D-08 -V/T = 2.0014 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 0.030805918 0.002144813 -0.004929563 2 1 -0.001100377 0.000166893 0.000317064 3 6 -0.010069952 0.000927849 0.013174730 4 6 -0.013978298 -0.003452665 0.006911196 5 1 0.011142135 -0.002026965 -0.003314632 6 1 0.005076895 -0.000604493 -0.001425826 7 1 0.006354851 0.000318563 -0.003981358 8 1 0.001792356 0.000024027 -0.000402229 9 6 -0.014502965 0.003166500 0.003188681 10 1 0.002977847 0.000103777 -0.000511092 11 6 0.017827509 -0.002681688 -0.005001807 12 6 0.015083900 0.000557737 -0.013378936 13 1 -0.020124889 0.000853085 0.002935953 14 1 -0.001244526 0.000011861 0.000479887 15 1 -0.030080749 0.000542057 0.005812092 16 1 0.000040345 -0.000051352 0.000125840 ------------------------------------------------------------------- Cartesian Forces: Max 0.030805918 RMS 0.009229598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009869226 RMS 0.002600803 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 4 5 6 Eigenvalues --- -0.04229 0.00418 0.00665 0.01126 0.01225 Eigenvalues --- 0.01353 0.01528 0.01715 0.01792 0.02016 Eigenvalues --- 0.02079 0.02201 0.02299 0.02648 0.02978 Eigenvalues --- 0.03791 0.04054 0.04839 0.05906 0.06562 Eigenvalues --- 0.07293 0.08590 0.09147 0.11024 0.11829 Eigenvalues --- 0.13098 0.15012 0.16786 0.28691 0.31390 Eigenvalues --- 0.34197 0.37209 0.38766 0.39012 0.39964 Eigenvalues --- 0.40132 0.40262 0.40297 0.40393 0.43913 Eigenvalues --- 0.44182 0.495321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38598 -0.29239 -0.20851 -0.20073 -0.18741 A7 A19 D40 D45 D6 1 -0.17273 0.16900 -0.16826 -0.16816 -0.16714 RFO step: Lambda0=1.969305479D-06 Lambda=-2.06872759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.01916809 RMS(Int)= 0.00063812 Iteration 2 RMS(Cart)= 0.00051590 RMS(Int)= 0.00033051 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00033051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03152 0.00020 0.00000 0.00002 0.00002 2.03155 R2 2.60465 0.00061 0.00000 0.00161 0.00110 2.60574 R3 2.60406 -0.00392 0.00000 0.00123 0.00114 2.60520 R4 4.64957 0.00540 0.00000 0.06800 0.06798 4.71755 R5 4.65223 0.00735 0.00000 0.08019 0.08023 4.73246 R6 2.01574 -0.00074 0.00000 0.00152 0.00138 2.01711 R7 2.02693 0.00000 0.00000 0.00079 0.00079 2.02772 R8 4.04976 -0.00292 0.00000 -0.04304 -0.04324 4.00652 R9 3.95063 0.00987 0.00000 0.09576 0.09580 4.04643 R10 2.02427 -0.00018 0.00000 0.00052 0.00052 2.02479 R11 2.02721 0.00010 0.00000 0.00072 0.00072 2.02792 R12 4.23218 0.00313 0.00000 0.03971 0.03976 4.27194 R13 4.51021 0.00432 0.00000 0.02450 0.02471 4.53492 R14 2.03302 0.00000 0.00000 -0.00029 -0.00029 2.03273 R15 2.60632 -0.00347 0.00000 0.00066 0.00073 2.60705 R16 2.60991 0.00041 0.00000 0.00043 0.00043 2.61033 R17 2.00763 -0.00136 0.00000 0.00215 0.00223 2.00986 R18 2.02877 0.00015 0.00000 0.00035 0.00035 2.02912 R19 2.00656 -0.00184 0.00000 0.00155 0.00204 2.00860 R20 2.02812 0.00011 0.00000 0.00059 0.00059 2.02872 A1 2.08292 0.00060 0.00000 0.00023 -0.00014 2.08278 A2 2.08100 0.00060 0.00000 -0.00112 -0.00146 2.07954 A3 1.46724 -0.00087 0.00000 -0.00684 -0.00676 1.46048 A4 1.53836 -0.00099 0.00000 -0.01500 -0.01477 1.52359 A5 2.11078 -0.00151 0.00000 -0.00333 -0.00316 2.10761 A6 2.01514 -0.00076 0.00000 -0.01533 -0.01556 1.99958 A7 2.05136 -0.00249 0.00000 -0.02309 -0.02366 2.02769 A8 1.12739 -0.00213 0.00000 -0.02561 -0.02607 1.10132 A9 2.10003 -0.00013 0.00000 -0.00435 -0.00514 2.09490 A10 2.11287 -0.00042 0.00000 -0.00469 -0.00496 2.10791 A11 1.71513 -0.00074 0.00000 0.00444 0.00420 1.71933 A12 2.03793 -0.00080 0.00000 -0.00472 -0.00513 2.03280 A13 2.05990 0.00322 0.00000 0.03379 0.03338 2.09328 A14 1.66757 0.00183 0.00000 0.01248 0.01235 1.67991 A15 1.35834 0.00220 0.00000 0.01574 0.01628 1.37461 A16 2.10026 -0.00015 0.00000 -0.00432 -0.00484 2.09542 A17 2.11638 -0.00051 0.00000 -0.00336 -0.00370 2.11267 A18 2.03505 -0.00045 0.00000 -0.00492 -0.00533 2.02972 A19 2.08551 0.00235 0.00000 0.02318 0.02309 2.10861 A20 1.44149 -0.00036 0.00000 0.00752 0.00770 1.44918 A21 2.05626 0.00001 0.00000 0.00355 0.00375 2.06001 A22 2.05475 0.00000 0.00000 0.00238 0.00256 2.05732 A23 2.16732 -0.00017 0.00000 -0.00882 -0.00967 2.15765 A24 2.13860 0.00009 0.00000 -0.00703 -0.00798 2.13061 A25 2.10227 -0.00053 0.00000 -0.00118 -0.00133 2.10094 A26 2.02040 -0.00023 0.00000 -0.00244 -0.00267 2.01773 A27 1.79893 -0.00089 0.00000 -0.00509 -0.00512 1.79381 A28 1.81962 -0.00129 0.00000 -0.01055 -0.01098 1.80865 A29 1.63018 -0.00082 0.00000 -0.00905 -0.00905 1.62112 A30 1.72530 0.00584 0.00000 0.06600 0.06623 1.79153 A31 1.54866 -0.00110 0.00000 -0.00812 -0.00820 1.54046 A32 2.13258 0.00002 0.00000 -0.00243 -0.00373 2.12885 A33 2.10567 -0.00036 0.00000 -0.00373 -0.00376 2.10191 A34 2.02335 -0.00054 0.00000 -0.00466 -0.00473 2.01862 A35 1.58452 -0.00438 0.00000 -0.05055 -0.05075 1.53377 A36 1.29817 -0.00496 0.00000 -0.05783 -0.05775 1.24042 A37 1.60024 -0.00529 0.00000 -0.05573 -0.05567 1.54457 D1 2.99604 -0.00274 0.00000 -0.02680 -0.02671 2.96933 D2 0.13370 0.00310 0.00000 0.03201 0.03194 0.16564 D3 -1.63999 0.00150 0.00000 0.01546 0.01583 -1.62417 D4 -0.28627 -0.00524 0.00000 -0.06165 -0.06164 -0.34791 D5 3.13457 0.00060 0.00000 -0.00283 -0.00299 3.13158 D6 1.36088 -0.00100 0.00000 -0.01939 -0.01910 1.34177 D7 -1.57962 -0.00400 0.00000 -0.04510 -0.04512 -1.62473 D8 1.84123 0.00184 0.00000 0.01372 0.01354 1.85477 D9 0.06753 0.00024 0.00000 -0.00284 -0.00258 0.06495 D10 -3.03726 0.00195 0.00000 0.02111 0.02119 -3.01607 D11 -0.17176 -0.00289 0.00000 -0.03372 -0.03354 -0.20529 D12 0.24491 0.00444 0.00000 0.05581 0.05595 0.30086 D13 3.11041 -0.00039 0.00000 0.00098 0.00123 3.11163 D14 1.42263 0.00463 0.00000 0.05833 0.05807 1.48069 D15 -1.99506 -0.00020 0.00000 0.00350 0.00334 -1.99172 D16 3.03546 0.00229 0.00000 0.02887 0.02875 3.06421 D17 0.94547 0.00216 0.00000 0.03428 0.03432 0.97979 D18 1.45140 0.00274 0.00000 0.03947 0.03905 1.49045 D19 -2.92119 -0.00216 0.00000 -0.03729 -0.03731 -2.95850 D20 -0.78695 -0.00278 0.00000 -0.05425 -0.05374 -0.84069 D21 -1.44964 -0.00269 0.00000 -0.03813 -0.03785 -1.48749 D22 -0.86878 -0.00112 0.00000 -0.01444 -0.01460 -0.88338 D23 -3.08172 0.00034 0.00000 -0.00263 -0.00275 -3.08447 D24 -3.00751 -0.00096 0.00000 -0.01346 -0.01335 -3.02087 D25 1.06273 0.00050 0.00000 -0.00165 -0.00151 1.06123 D26 -0.06953 0.00020 0.00000 0.00049 0.00040 -0.06913 D27 -2.10171 0.00061 0.00000 -0.00124 -0.00133 -2.10304 D28 -2.99111 0.00220 0.00000 0.02718 0.02722 -2.96390 D29 -0.08252 -0.00133 0.00000 -0.02888 -0.02878 -0.11130 D30 0.25887 0.00405 0.00000 0.05920 0.05934 0.31821 D31 -3.11572 0.00052 0.00000 0.00314 0.00334 -3.11238 D32 -1.91739 0.00419 0.00000 0.04530 0.04565 -1.87175 D33 -1.48078 0.00346 0.00000 0.04090 0.04086 -1.43992 D34 3.01022 -0.00301 0.00000 -0.03177 -0.03185 2.97837 D35 0.09947 0.00167 0.00000 0.02585 0.02578 0.12525 D36 1.11590 0.00235 0.00000 0.01338 0.01364 1.12954 D37 1.55251 0.00161 0.00000 0.00898 0.00886 1.56136 D38 -0.23967 -0.00485 0.00000 -0.06369 -0.06385 -0.30353 D39 3.13276 -0.00018 0.00000 -0.00608 -0.00623 3.12653 D40 -1.13017 -0.00360 0.00000 -0.04814 -0.04749 -1.17765 D41 -1.64990 -0.00176 0.00000 -0.03862 -0.03873 -1.68863 D42 2.23428 -0.00018 0.00000 0.00528 0.00581 2.24008 D43 1.71455 0.00167 0.00000 0.01481 0.01456 1.72911 D44 -0.63419 0.00089 0.00000 0.01690 0.01609 -0.61810 D45 1.10642 0.00379 0.00000 0.04921 0.04850 1.15492 D46 -2.25583 -0.00066 0.00000 -0.00577 -0.00644 -2.26227 Item Value Threshold Converged? Maximum Force 0.009869 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.106718 0.001800 NO RMS Displacement 0.019288 0.001200 NO Predicted change in Energy=-7.066275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688614 -0.051630 -2.057696 2 1 0 1.225564 0.009279 -3.025996 3 6 0 1.791772 -1.277133 -1.434106 4 6 0 1.979136 1.112007 -1.377905 5 1 0 2.384095 -1.379469 -0.552037 6 1 0 1.556925 -2.182355 -1.960218 7 1 0 2.542645 1.075202 -0.467326 8 1 0 1.926792 2.066116 -1.866320 9 6 0 0.094050 0.025861 0.331835 10 1 0 0.307889 0.037242 1.385980 11 6 0 0.083942 1.230392 -0.340674 12 6 0 0.004692 -1.201384 -0.295823 13 1 0 -0.271853 1.316765 -1.339239 14 1 0 0.183378 2.153887 0.198070 15 1 0 -0.344868 -1.298485 -1.294897 16 1 0 0.031371 -2.108592 0.277563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075048 0.000000 3 C 1.378900 2.123573 0.000000 4 C 1.378611 2.121339 2.397135 0.000000 5 H 2.124585 3.064520 1.067410 2.655844 0.000000 6 H 2.137015 2.459459 1.073021 3.371969 1.819838 7 H 2.128003 3.068825 2.651783 1.071472 2.461245 8 H 2.139673 2.463158 3.373774 1.073132 3.715982 9 C 2.873760 3.543392 2.774635 2.767033 2.828513 10 H 3.711227 4.506489 3.447083 3.404005 3.173896 11 C 2.677072 3.163127 3.224897 2.163705 3.485219 12 C 2.694759 3.226465 2.120160 3.228174 2.399774 13 H 2.496420 2.607091 3.315999 2.260612 3.865672 14 H 3.495499 4.009999 4.125872 2.606521 4.229706 15 H 2.504308 2.678284 2.141277 3.349381 2.829424 16 H 3.525760 4.101826 2.592325 4.111766 2.599070 6 7 8 9 10 6 H 0.000000 7 H 3.716457 0.000000 8 H 4.265574 1.821639 0.000000 9 C 3.502817 2.781258 3.514750 0.000000 10 H 4.205205 3.083220 4.161086 1.075676 0.000000 11 C 4.054558 2.466849 2.534191 1.379589 2.110710 12 C 2.478294 3.413717 4.103350 1.381329 2.110589 13 H 3.996733 2.956346 2.381886 2.143083 3.065958 14 H 5.034662 2.678143 2.703498 2.134096 2.430395 15 H 2.200158 3.828446 4.099695 2.143082 3.065512 16 H 2.709321 4.122852 5.061328 2.136063 2.430978 11 12 13 14 15 11 C 0.000000 12 C 2.433480 0.000000 13 H 1.063571 2.739756 0.000000 14 H 1.073766 3.396130 1.808681 0.000000 15 H 2.736721 1.062907 2.616644 3.798271 0.000000 16 H 3.396144 1.073550 3.799876 4.265929 1.808442 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 -1.372729 0.001095 -0.315031 2 1 0 -1.730597 -0.028211 -1.328342 3 6 0 -1.035268 1.214006 0.247404 4 6 0 -1.066026 -1.181730 0.323269 5 1 0 -0.830732 1.279529 1.292983 6 1 0 -1.265700 2.134541 -0.253486 7 1 0 -0.819281 -1.180608 1.365943 8 1 0 -1.350550 -2.127313 -0.096887 9 6 0 1.446779 -0.026152 0.240066 10 1 0 2.043090 -0.058278 1.134751 11 6 0 1.008494 -1.221965 -0.290219 12 6 0 1.033497 1.210272 -0.216577 13 1 0 0.554197 -1.281411 -1.250043 14 1 0 1.343848 -2.154550 0.123058 15 1 0 0.569713 1.333803 -1.164952 16 1 0 1.397530 2.109341 0.243494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982656 3.8606735 2.4004440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4565843035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.601949139 A.U. after 12 cycles Convg = 0.4600D-08 -V/T = 2.0014 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 0.026912988 0.001219661 -0.004767762 2 1 -0.000928775 0.000064848 0.000239980 3 6 -0.009121851 0.000640136 0.010658784 4 6 -0.011964005 -0.002121830 0.006078029 5 1 0.008945794 -0.001897214 -0.002364022 6 1 0.004200200 -0.000579105 -0.001002576 7 1 0.005477583 0.000529976 -0.003394684 8 1 0.001552897 0.000045838 -0.000334723 9 6 -0.013676425 0.001929901 0.004065736 10 1 0.002860488 0.000138027 -0.000579280 11 6 0.016222838 -0.001742619 -0.005235921 12 6 0.013955353 0.000142373 -0.011947474 13 1 -0.017536271 0.000939725 0.002815539 14 1 -0.001384456 0.000045589 0.000485408 15 1 -0.025358748 0.000732548 0.005184107 16 1 -0.000157611 -0.000087855 0.000098862 ------------------------------------------------------------------- Cartesian Forces: Max 0.026912988 RMS 0.008061976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008064824 RMS 0.002190562 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 5 6 7 Eigenvalues --- -0.04217 0.00420 0.00774 0.01125 0.01254 Eigenvalues --- 0.01370 0.01530 0.01706 0.01788 0.02020 Eigenvalues --- 0.02075 0.02197 0.02292 0.02630 0.03007 Eigenvalues --- 0.03794 0.04034 0.04824 0.05885 0.06492 Eigenvalues --- 0.07235 0.08564 0.09129 0.10973 0.11617 Eigenvalues --- 0.13047 0.14944 0.16612 0.28511 0.30971 Eigenvalues --- 0.34072 0.37056 0.38760 0.39010 0.39964 Eigenvalues --- 0.40130 0.40259 0.40295 0.40392 0.43874 Eigenvalues --- 0.44151 0.495611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38567 -0.29251 -0.20909 -0.19782 -0.18846 A7 A19 D41 D6 D40 1 -0.17193 0.16918 -0.16844 -0.16820 -0.16750 RFO step: Lambda0=2.401674324D-08 Lambda=-1.67459655D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.01834466 RMS(Int)= 0.00063242 Iteration 2 RMS(Cart)= 0.00051142 RMS(Int)= 0.00032439 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00032439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 0.00019 0.00000 0.00012 0.00012 2.03167 R2 2.60574 0.00093 0.00000 0.00249 0.00200 2.60775 R3 2.60520 -0.00228 0.00000 0.00210 0.00203 2.60722 R4 4.71755 0.00492 0.00000 0.07473 0.07470 4.79225 R5 4.73246 0.00648 0.00000 0.08351 0.08357 4.81603 R6 2.01711 -0.00021 0.00000 0.00212 0.00194 2.01906 R7 2.02772 0.00006 0.00000 0.00096 0.00096 2.02867 R8 4.00652 -0.00253 0.00000 -0.04279 -0.04294 3.96359 R9 4.04643 0.00806 0.00000 0.09257 0.09250 4.13893 R10 2.02479 -0.00002 0.00000 0.00078 0.00078 2.02557 R11 2.02792 0.00012 0.00000 0.00084 0.00084 2.02876 R12 4.27194 0.00277 0.00000 0.04132 0.04136 4.31330 R13 4.53492 0.00329 0.00000 0.01582 0.01608 4.55100 R14 2.03273 0.00000 0.00000 -0.00030 -0.00030 2.03243 R15 2.60705 -0.00189 0.00000 0.00181 0.00185 2.60889 R16 2.61033 0.00054 0.00000 0.00141 0.00139 2.61172 R17 2.00986 -0.00068 0.00000 0.00302 0.00309 2.01295 R18 2.02912 0.00015 0.00000 0.00043 0.00043 2.02955 R19 2.00860 -0.00114 0.00000 0.00264 0.00311 2.01171 R20 2.02872 0.00012 0.00000 0.00066 0.00066 2.02938 A1 2.08278 0.00035 0.00000 -0.00129 -0.00167 2.08111 A2 2.07954 0.00031 0.00000 -0.00218 -0.00251 2.07703 A3 1.46048 -0.00061 0.00000 -0.00249 -0.00245 1.45803 A4 1.52359 -0.00078 0.00000 -0.01218 -0.01194 1.51165 A5 2.10761 -0.00102 0.00000 -0.00204 -0.00192 2.10569 A6 1.99958 -0.00086 0.00000 -0.01997 -0.02017 1.97941 A7 2.02769 -0.00217 0.00000 -0.02583 -0.02633 2.00136 A8 1.10132 -0.00186 0.00000 -0.02811 -0.02847 1.07286 A9 2.09490 -0.00017 0.00000 -0.00447 -0.00517 2.08973 A10 2.10791 -0.00041 0.00000 -0.00550 -0.00579 2.10213 A11 1.71933 -0.00043 0.00000 0.00709 0.00683 1.72616 A12 2.03280 -0.00077 0.00000 -0.00608 -0.00644 2.02636 A13 2.09328 0.00249 0.00000 0.02758 0.02717 2.12045 A14 1.67991 0.00145 0.00000 0.01252 0.01241 1.69233 A15 1.37461 0.00186 0.00000 0.01758 0.01806 1.39268 A16 2.09542 -0.00018 0.00000 -0.00454 -0.00507 2.09036 A17 2.11267 -0.00048 0.00000 -0.00449 -0.00480 2.10788 A18 2.02972 -0.00048 0.00000 -0.00582 -0.00621 2.02351 A19 2.10861 0.00188 0.00000 0.01797 0.01790 2.12650 A20 1.44918 -0.00008 0.00000 0.00949 0.00971 1.45889 A21 2.06001 0.00008 0.00000 0.00370 0.00388 2.06389 A22 2.05732 0.00011 0.00000 0.00281 0.00296 2.06028 A23 2.15765 -0.00041 0.00000 -0.01068 -0.01158 2.14606 A24 2.13061 -0.00022 0.00000 -0.00982 -0.01079 2.11982 A25 2.10094 -0.00037 0.00000 -0.00149 -0.00170 2.09924 A26 2.01773 -0.00020 0.00000 -0.00266 -0.00297 2.01475 A27 1.79381 -0.00059 0.00000 -0.00278 -0.00273 1.79108 A28 1.80865 -0.00109 0.00000 -0.01037 -0.01075 1.79789 A29 1.62112 -0.00061 0.00000 -0.00697 -0.00692 1.61420 A30 1.79153 0.00501 0.00000 0.06580 0.06606 1.85759 A31 1.54046 -0.00093 0.00000 -0.00785 -0.00795 1.53252 A32 2.12885 -0.00022 0.00000 -0.00582 -0.00716 2.12169 A33 2.10191 -0.00033 0.00000 -0.00366 -0.00372 2.09819 A34 2.01862 -0.00042 0.00000 -0.00467 -0.00481 2.01381 A35 1.53377 -0.00366 0.00000 -0.04796 -0.04818 1.48559 A36 1.24042 -0.00414 0.00000 -0.05341 -0.05333 1.18708 A37 1.54457 -0.00428 0.00000 -0.05289 -0.05292 1.49165 D1 2.96933 -0.00215 0.00000 -0.02423 -0.02410 2.94523 D2 0.16564 0.00264 0.00000 0.03211 0.03204 0.19769 D3 -1.62417 0.00129 0.00000 0.01412 0.01447 -1.60969 D4 -0.34791 -0.00449 0.00000 -0.06067 -0.06064 -0.40855 D5 3.13158 0.00030 0.00000 -0.00432 -0.00449 3.12709 D6 1.34177 -0.00105 0.00000 -0.02232 -0.02206 1.31971 D7 -1.62473 -0.00327 0.00000 -0.04044 -0.04041 -1.66514 D8 1.85477 0.00151 0.00000 0.01591 0.01574 1.87050 D9 0.06495 0.00017 0.00000 -0.00209 -0.00183 0.06312 D10 -3.01607 0.00166 0.00000 0.02159 0.02167 -2.99440 D11 -0.20529 -0.00246 0.00000 -0.03202 -0.03180 -0.23709 D12 0.30086 0.00399 0.00000 0.05787 0.05804 0.35889 D13 3.11163 -0.00013 0.00000 0.00427 0.00457 3.11620 D14 1.48069 0.00395 0.00000 0.05637 0.05604 1.53673 D15 -1.99172 -0.00017 0.00000 0.00277 0.00257 -1.98915 D16 3.06421 0.00198 0.00000 0.02829 0.02816 3.09236 D17 0.97979 0.00199 0.00000 0.03348 0.03354 1.01333 D18 1.49045 0.00233 0.00000 0.03759 0.03727 1.52772 D19 -2.95850 -0.00209 0.00000 -0.04012 -0.04015 -2.99864 D20 -0.84069 -0.00269 0.00000 -0.05557 -0.05508 -0.89577 D21 -1.48749 -0.00239 0.00000 -0.03685 -0.03662 -1.52411 D22 -0.88338 -0.00101 0.00000 -0.01445 -0.01466 -0.89803 D23 -3.08447 0.00013 0.00000 -0.00430 -0.00442 -3.08888 D24 -3.02087 -0.00085 0.00000 -0.01345 -0.01342 -3.03428 D25 1.06123 0.00029 0.00000 -0.00329 -0.00318 1.05805 D26 -0.06913 0.00007 0.00000 -0.00192 -0.00204 -0.07118 D27 -2.10304 0.00038 0.00000 -0.00373 -0.00384 -2.10688 D28 -2.96390 0.00189 0.00000 0.02551 0.02552 -2.93838 D29 -0.11130 -0.00145 0.00000 -0.03313 -0.03302 -0.14431 D30 0.31821 0.00371 0.00000 0.06070 0.06080 0.37901 D31 -3.11238 0.00037 0.00000 0.00205 0.00227 -3.11011 D32 -1.87175 0.00359 0.00000 0.04602 0.04632 -1.82543 D33 -1.43992 0.00304 0.00000 0.04228 0.04222 -1.39770 D34 2.97837 -0.00253 0.00000 -0.03084 -0.03087 2.94750 D35 0.12525 0.00159 0.00000 0.02890 0.02882 0.15407 D36 1.12954 0.00176 0.00000 0.01096 0.01118 1.14071 D37 1.56136 0.00122 0.00000 0.00722 0.00708 1.56845 D38 -0.30353 -0.00435 0.00000 -0.06590 -0.06601 -0.36954 D39 3.12653 -0.00023 0.00000 -0.00616 -0.00632 3.12021 D40 -1.17765 -0.00309 0.00000 -0.04712 -0.04645 -1.22410 D41 -1.68863 -0.00186 0.00000 -0.03892 -0.03897 -1.72760 D42 2.24008 0.00013 0.00000 0.00866 0.00915 2.24923 D43 1.72911 0.00136 0.00000 0.01686 0.01663 1.74574 D44 -0.61810 0.00063 0.00000 0.01578 0.01506 -0.60304 D45 1.15492 0.00322 0.00000 0.05007 0.04931 1.20423 D46 -2.26227 -0.00070 0.00000 -0.00684 -0.00748 -2.26976 Item Value Threshold Converged? Maximum Force 0.008065 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.103449 0.001800 NO RMS Displacement 0.018447 0.001200 NO Predicted change in Energy=-5.937916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700442 -0.054605 -2.050523 2 1 0 1.240191 0.002402 -3.020463 3 6 0 1.787140 -1.277163 -1.416390 4 6 0 1.962730 1.113519 -1.364798 5 1 0 2.395601 -1.379703 -0.544139 6 1 0 1.569432 -2.183129 -1.949577 7 1 0 2.540704 1.082709 -0.462617 8 1 0 1.918517 2.064030 -1.861930 9 6 0 0.100087 0.024893 0.325635 10 1 0 0.344469 0.030849 1.373002 11 6 0 0.096213 1.228064 -0.351364 12 6 0 0.005423 -1.197318 -0.312594 13 1 0 -0.310823 1.312764 -1.332084 14 1 0 0.201147 2.152062 0.185924 15 1 0 -0.399611 -1.283973 -1.293263 16 1 0 0.032483 -2.107696 0.256390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075112 0.000000 3 C 1.379960 2.123556 0.000000 4 C 1.379683 2.120819 2.397677 0.000000 5 H 2.123281 3.062249 1.068438 2.660266 0.000000 6 H 2.134940 2.455961 1.073527 3.371133 1.817499 7 H 2.126257 3.066102 2.654531 1.071884 2.468030 8 H 2.138162 2.460211 3.373327 1.073576 3.717994 9 C 2.865935 3.535070 2.752481 2.740823 2.828212 10 H 3.683272 4.483935 3.401897 3.359538 3.142011 11 C 2.665695 3.151987 3.204634 2.126983 3.482068 12 C 2.683147 3.208821 2.097440 3.205955 2.408283 13 H 2.535949 2.640704 3.334108 2.282501 3.898072 14 H 3.481230 3.997696 4.103946 2.566415 4.221609 15 H 2.548531 2.706831 2.190226 3.366563 2.895438 16 H 3.509860 4.080299 2.562577 4.090273 2.599067 6 7 8 9 10 6 H 0.000000 7 H 3.717542 0.000000 8 H 4.262383 1.818842 0.000000 9 C 3.494414 2.774334 3.500030 0.000000 10 H 4.176334 3.049485 4.132341 1.075516 0.000000 11 C 4.044860 2.451335 2.510267 1.380566 2.113858 12 C 2.469344 3.413016 4.086167 1.382063 2.112955 13 H 4.017204 2.990001 2.411451 2.139040 3.064344 14 H 5.022594 2.652857 2.674101 2.134146 2.435003 15 H 2.261937 3.864791 4.111719 2.140949 3.064536 16 H 2.689645 4.121508 5.044572 2.134784 2.432598 11 12 13 14 15 11 C 0.000000 12 C 2.427390 0.000000 13 H 1.065206 2.727615 0.000000 14 H 1.073994 3.391928 1.808558 0.000000 15 H 2.728250 1.064553 2.598545 3.788832 0.000000 16 H 3.391271 1.073901 3.786906 4.263678 1.807387 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 -1.373839 -0.003421 -0.310666 2 1 0 -1.728845 -0.030248 -1.325120 3 6 0 -1.026680 1.208715 0.250135 4 6 0 -1.040541 -1.188097 0.313018 5 1 0 -0.847004 1.274182 1.301320 6 1 0 -1.276003 2.128253 -0.244586 7 1 0 -0.815933 -1.192928 1.361094 8 1 0 -1.329790 -2.131652 -0.109597 9 6 0 1.437206 -0.018236 0.247363 10 1 0 2.001793 -0.043882 1.162414 11 6 0 1.000515 -1.214911 -0.284834 12 6 0 1.016805 1.211624 -0.222534 13 1 0 0.601038 -1.272019 -1.270644 14 1 0 1.333263 -2.146767 0.132761 15 1 0 0.610617 1.325546 -1.199932 16 1 0 1.370075 2.115468 0.237390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002205 3.9144828 2.4250434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9820154122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.607823257 A.U. after 12 cycles Convg = 0.4051D-08 -V/T = 2.0014 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 0.022495943 0.000708015 -0.004424726 2 1 -0.000707930 -0.000015885 0.000132616 3 6 -0.007857556 0.000365170 0.008227742 4 6 -0.009717230 -0.001320384 0.005075957 5 1 0.006786204 -0.001714292 -0.001511590 6 1 0.003413351 -0.000533628 -0.000655081 7 1 0.004492172 0.000685820 -0.002771803 8 1 0.001245956 0.000057342 -0.000251734 9 6 -0.012020510 0.001140824 0.004297617 10 1 0.002668332 0.000166069 -0.000609357 11 6 0.013748080 -0.001130726 -0.005059976 12 6 0.012114031 -0.000183080 -0.010303597 13 1 -0.014517012 0.001084488 0.002701147 14 1 -0.001395215 0.000073554 0.000473349 15 1 -0.020446017 0.000729030 0.004598547 16 1 -0.000302598 -0.000112317 0.000080889 ------------------------------------------------------------------- Cartesian Forces: Max 0.022495943 RMS 0.006729296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006335154 RMS 0.001787549 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 6 7 8 Eigenvalues --- -0.04204 0.00420 0.00860 0.01123 0.01262 Eigenvalues --- 0.01410 0.01540 0.01696 0.01784 0.02026 Eigenvalues --- 0.02071 0.02192 0.02285 0.02610 0.03021 Eigenvalues --- 0.03788 0.04009 0.04803 0.05861 0.06411 Eigenvalues --- 0.07164 0.08532 0.09107 0.10905 0.11361 Eigenvalues --- 0.12985 0.14849 0.16412 0.28256 0.30545 Eigenvalues --- 0.33946 0.36888 0.38754 0.39009 0.39963 Eigenvalues --- 0.40127 0.40255 0.40293 0.40391 0.43830 Eigenvalues --- 0.44116 0.495921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38544 -0.29268 -0.21032 -0.19495 -0.18973 A7 D41 A19 D6 D34 1 -0.17089 -0.17050 0.16896 -0.16879 0.16675 RFO step: Lambda0=2.303687071D-07 Lambda=-1.27337103D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.01809108 RMS(Int)= 0.00062465 Iteration 2 RMS(Cart)= 0.00050843 RMS(Int)= 0.00031768 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00031768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03167 0.00018 0.00000 0.00021 0.00021 2.03187 R2 2.60775 0.00116 0.00000 0.00327 0.00280 2.61055 R3 2.60722 -0.00112 0.00000 0.00279 0.00272 2.60994 R4 4.79225 0.00435 0.00000 0.08288 0.08285 4.87510 R5 4.81603 0.00554 0.00000 0.08769 0.08778 4.90381 R6 2.01906 0.00013 0.00000 0.00244 0.00222 2.02128 R7 2.02867 0.00008 0.00000 0.00109 0.00109 2.02976 R8 3.96359 -0.00210 0.00000 -0.04245 -0.04253 3.92105 R9 4.13893 0.00634 0.00000 0.08936 0.08918 4.22811 R10 2.02557 0.00007 0.00000 0.00094 0.00094 2.02651 R11 2.02876 0.00012 0.00000 0.00094 0.00094 2.02971 R12 4.31330 0.00233 0.00000 0.04308 0.04313 4.35643 R13 4.55100 0.00236 0.00000 0.00627 0.00658 4.55758 R14 2.03243 0.00001 0.00000 -0.00024 -0.00024 2.03219 R15 2.60889 -0.00081 0.00000 0.00282 0.00283 2.61173 R16 2.61172 0.00069 0.00000 0.00238 0.00235 2.61407 R17 2.01295 -0.00029 0.00000 0.00361 0.00368 2.01662 R18 2.02955 0.00016 0.00000 0.00058 0.00058 2.03013 R19 2.01171 -0.00070 0.00000 0.00346 0.00392 2.01563 R20 2.02938 0.00013 0.00000 0.00076 0.00076 2.03014 A1 2.08111 0.00016 0.00000 -0.00261 -0.00298 2.07813 A2 2.07703 0.00013 0.00000 -0.00281 -0.00311 2.07392 A3 1.45803 -0.00037 0.00000 0.00193 0.00195 1.45998 A4 1.51165 -0.00054 0.00000 -0.00862 -0.00838 1.50327 A5 2.10569 -0.00068 0.00000 -0.00138 -0.00134 2.10435 A6 1.97941 -0.00087 0.00000 -0.02342 -0.02358 1.95582 A7 2.00136 -0.00183 0.00000 -0.02834 -0.02876 1.97260 A8 1.07286 -0.00153 0.00000 -0.02912 -0.02937 1.04349 A9 2.08973 -0.00016 0.00000 -0.00436 -0.00498 2.08475 A10 2.10213 -0.00036 0.00000 -0.00603 -0.00633 2.09579 A11 1.72616 -0.00021 0.00000 0.00941 0.00915 1.73531 A12 2.02636 -0.00072 0.00000 -0.00745 -0.00775 2.01861 A13 2.12045 0.00178 0.00000 0.02066 0.02024 2.14069 A14 1.69233 0.00113 0.00000 0.01310 0.01302 1.70535 A15 1.39268 0.00155 0.00000 0.01944 0.01989 1.41257 A16 2.09036 -0.00017 0.00000 -0.00452 -0.00503 2.08532 A17 2.10788 -0.00043 0.00000 -0.00551 -0.00579 2.10209 A18 2.02351 -0.00048 0.00000 -0.00678 -0.00714 2.01637 A19 2.12650 0.00142 0.00000 0.01321 0.01313 2.13964 A20 1.45889 0.00006 0.00000 0.01012 0.01038 1.46927 A21 2.06389 0.00008 0.00000 0.00321 0.00335 2.06724 A22 2.06028 0.00016 0.00000 0.00271 0.00281 2.06309 A23 2.14606 -0.00050 0.00000 -0.01160 -0.01252 2.13355 A24 2.11982 -0.00038 0.00000 -0.01138 -0.01234 2.10748 A25 2.09924 -0.00027 0.00000 -0.00238 -0.00264 2.09660 A26 2.01475 -0.00020 0.00000 -0.00362 -0.00401 2.01075 A27 1.79108 -0.00037 0.00000 -0.00134 -0.00123 1.78985 A28 1.79789 -0.00088 0.00000 -0.00982 -0.01017 1.78772 A29 1.61420 -0.00043 0.00000 -0.00564 -0.00555 1.60865 A30 1.85759 0.00414 0.00000 0.06582 0.06612 1.92371 A31 1.53252 -0.00077 0.00000 -0.00774 -0.00785 1.52467 A32 2.12169 -0.00040 0.00000 -0.00870 -0.01004 2.11166 A33 2.09819 -0.00026 0.00000 -0.00378 -0.00388 2.09430 A34 2.01381 -0.00033 0.00000 -0.00510 -0.00531 2.00849 A35 1.48559 -0.00293 0.00000 -0.04667 -0.04686 1.43873 A36 1.18708 -0.00331 0.00000 -0.05007 -0.04997 1.13712 A37 1.49165 -0.00334 0.00000 -0.05102 -0.05111 1.44054 D1 2.94523 -0.00160 0.00000 -0.02168 -0.02154 2.92369 D2 0.19769 0.00215 0.00000 0.03177 0.03169 0.22937 D3 -1.60969 0.00104 0.00000 0.01185 0.01218 -1.59751 D4 -0.40855 -0.00366 0.00000 -0.05881 -0.05877 -0.46732 D5 3.12709 0.00009 0.00000 -0.00537 -0.00554 3.12155 D6 1.31971 -0.00102 0.00000 -0.02528 -0.02505 1.29466 D7 -1.66514 -0.00250 0.00000 -0.03477 -0.03470 -1.69984 D8 1.87050 0.00125 0.00000 0.01868 0.01852 1.88903 D9 0.06312 0.00014 0.00000 -0.00124 -0.00098 0.06214 D10 -2.99440 0.00138 0.00000 0.02260 0.02268 -2.97172 D11 -0.23709 -0.00196 0.00000 -0.02930 -0.02906 -0.26615 D12 0.35889 0.00343 0.00000 0.05962 0.05981 0.41870 D13 3.11620 0.00009 0.00000 0.00773 0.00807 3.12427 D14 1.53673 0.00318 0.00000 0.05357 0.05319 1.58993 D15 -1.98915 -0.00016 0.00000 0.00168 0.00146 -1.98769 D16 3.09236 0.00163 0.00000 0.02722 0.02707 3.11943 D17 1.01333 0.00171 0.00000 0.03185 0.03195 1.04528 D18 1.52772 0.00187 0.00000 0.03493 0.03469 1.56241 D19 -2.99864 -0.00189 0.00000 -0.04209 -0.04211 -3.04075 D20 -0.89577 -0.00238 0.00000 -0.05525 -0.05479 -0.95057 D21 -1.52411 -0.00200 0.00000 -0.03503 -0.03485 -1.55896 D22 -0.89803 -0.00084 0.00000 -0.01407 -0.01430 -0.91233 D23 -3.08888 0.00001 0.00000 -0.00493 -0.00504 -3.09392 D24 -3.03428 -0.00071 0.00000 -0.01353 -0.01356 -3.04785 D25 1.05805 0.00014 0.00000 -0.00439 -0.00430 1.05375 D26 -0.07118 -0.00006 0.00000 -0.00563 -0.00578 -0.07695 D27 -2.10688 0.00021 0.00000 -0.00647 -0.00656 -2.11344 D28 -2.93838 0.00151 0.00000 0.02303 0.02303 -2.91535 D29 -0.14431 -0.00143 0.00000 -0.03687 -0.03675 -0.18106 D30 0.37901 0.00319 0.00000 0.06090 0.06099 0.44000 D31 -3.11011 0.00025 0.00000 0.00100 0.00121 -3.10890 D32 -1.82543 0.00296 0.00000 0.04747 0.04772 -1.77771 D33 -1.39770 0.00260 0.00000 0.04462 0.04457 -1.35313 D34 2.94750 -0.00200 0.00000 -0.02857 -0.02855 2.91895 D35 0.15407 0.00145 0.00000 0.03225 0.03217 0.18624 D36 1.14071 0.00129 0.00000 0.00972 0.00990 1.15061 D37 1.56845 0.00092 0.00000 0.00687 0.00674 1.57519 D38 -0.36954 -0.00367 0.00000 -0.06632 -0.06637 -0.43591 D39 3.12021 -0.00023 0.00000 -0.00550 -0.00565 3.11456 D40 -1.22410 -0.00250 0.00000 -0.04490 -0.04423 -1.26833 D41 -1.72760 -0.00171 0.00000 -0.03788 -0.03789 -1.76549 D42 2.24923 0.00032 0.00000 0.01195 0.01241 2.26164 D43 1.74574 0.00110 0.00000 0.01897 0.01875 1.76448 D44 -0.60304 0.00039 0.00000 0.01416 0.01350 -0.58954 D45 1.20423 0.00258 0.00000 0.04941 0.04862 1.25285 D46 -2.26976 -0.00070 0.00000 -0.00836 -0.00897 -2.27872 Item Value Threshold Converged? Maximum Force 0.006335 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.100280 0.001800 NO RMS Displacement 0.018171 0.001200 NO Predicted change in Energy=-4.753246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715140 -0.057814 -2.044834 2 1 0 1.260052 -0.005655 -3.017602 3 6 0 1.781987 -1.277505 -1.399643 4 6 0 1.947528 1.115649 -1.354564 5 1 0 2.402145 -1.381398 -0.534377 6 1 0 1.581741 -2.184003 -1.939883 7 1 0 2.538482 1.093527 -0.459974 8 1 0 1.910645 2.061743 -1.861696 9 6 0 0.104956 0.023426 0.321248 10 1 0 0.380491 0.023306 1.360738 11 6 0 0.107646 1.225733 -0.360337 12 6 0 0.006484 -1.193442 -0.329192 13 1 0 -0.349399 1.309337 -1.321031 14 1 0 0.215986 2.149794 0.176775 15 1 0 -0.452677 -1.267498 -1.289077 16 1 0 0.032937 -2.107497 0.234659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075222 0.000000 3 C 1.381444 2.123160 0.000000 4 C 1.381121 2.120293 2.399297 0.000000 5 H 2.122576 3.059975 1.069614 2.667326 0.000000 6 H 2.132953 2.451564 1.074102 3.371069 1.814575 7 H 2.124914 3.063338 2.660274 1.072383 2.479793 8 H 2.136419 2.456323 3.373518 1.074075 3.722709 9 C 2.863151 3.533130 2.732457 2.719627 2.825367 10 H 3.658660 4.465907 3.357976 3.319892 3.106724 11 C 2.658770 3.147286 3.185871 2.094223 3.477376 12 C 2.674431 3.195280 2.074932 3.186054 2.411767 13 H 2.579789 2.682888 3.352721 2.305323 3.928087 14 H 3.472254 3.992502 4.084585 2.532330 4.213591 15 H 2.594982 2.741074 2.237420 3.382997 2.955089 16 H 3.496727 4.062112 2.533576 4.071850 2.594568 6 7 8 9 10 6 H 0.000000 7 H 3.721248 0.000000 8 H 4.259184 1.815612 0.000000 9 C 3.488029 2.770826 3.490056 0.000000 10 H 4.148411 3.019485 4.108610 1.075389 0.000000 11 C 4.036610 2.436467 2.490742 1.382066 2.117162 12 C 2.461092 3.414432 4.070703 1.383306 2.115708 13 H 4.039270 3.021233 2.442587 2.134733 3.062434 14 H 5.012716 2.629665 2.652355 2.134161 2.439423 15 H 2.324303 3.899857 4.122746 2.137893 3.062983 16 H 2.670820 4.123933 5.030214 2.133897 2.434988 11 12 13 14 15 11 C 0.000000 12 C 2.421489 0.000000 13 H 1.067151 2.715566 0.000000 14 H 1.074298 3.387790 1.808162 0.000000 15 H 2.718956 1.066626 2.579102 3.778058 0.000000 16 H 3.386742 1.074302 3.773739 4.261618 1.806430 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 -1.377968 -0.006431 -0.304932 2 1 0 -1.733057 -0.029608 -1.319563 3 6 0 -1.016766 1.204964 0.252241 4 6 0 -1.018734 -1.193813 0.302168 5 1 0 -0.856470 1.271391 1.307688 6 1 0 -1.284406 2.123362 -0.236236 7 1 0 -0.814196 -1.207595 1.354774 8 1 0 -1.314255 -2.134247 -0.124314 9 6 0 1.429981 -0.011485 0.254562 10 1 0 1.961636 -0.030900 1.189135 11 6 0 0.993103 -1.209103 -0.279251 12 6 0 1.001649 1.211843 -0.228694 13 1 0 0.648976 -1.263628 -1.287921 14 1 0 1.324689 -2.140073 0.142010 15 1 0 0.654032 1.314859 -1.231809 16 1 0 1.345463 2.120592 0.229665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6021547 3.9594795 2.4452178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3999172205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.612521600 A.U. after 12 cycles Convg = 0.4106D-08 -V/T = 2.0014 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 0.017646302 0.000462992 -0.003911088 2 1 -0.000454723 -0.000062680 0.000015914 3 6 -0.006346493 0.000049422 0.005903045 4 6 -0.007303878 -0.000777744 0.003933289 5 1 0.004783720 -0.001465957 -0.000752341 6 1 0.002669493 -0.000461946 -0.000373049 7 1 0.003441271 0.000766131 -0.002119338 8 1 0.000913997 0.000063629 -0.000166825 9 6 -0.009736761 0.000649559 0.003967847 10 1 0.002374299 0.000186503 -0.000595109 11 6 0.010623195 -0.000740561 -0.004388999 12 6 0.009651666 -0.000402186 -0.008408245 13 1 -0.011187303 0.001189642 0.002450651 14 1 -0.001254954 0.000090332 0.000431965 15 1 -0.015442800 0.000567345 0.003931123 16 1 -0.000377031 -0.000114481 0.000081157 ------------------------------------------------------------------- Cartesian Forces: Max 0.017646302 RMS 0.005253903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004664241 RMS 0.001380386 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 7 8 9 Eigenvalues --- -0.04189 0.00419 0.00918 0.01120 0.01259 Eigenvalues --- 0.01450 0.01564 0.01683 0.01783 0.02029 Eigenvalues --- 0.02071 0.02185 0.02277 0.02592 0.03028 Eigenvalues --- 0.03780 0.03980 0.04778 0.05833 0.06320 Eigenvalues --- 0.07083 0.08494 0.09081 0.10804 0.11087 Eigenvalues --- 0.12909 0.14723 0.16193 0.27899 0.30150 Eigenvalues --- 0.33823 0.36707 0.38747 0.39007 0.39962 Eigenvalues --- 0.40125 0.40251 0.40290 0.40390 0.43777 Eigenvalues --- 0.44076 0.496201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 A35 1 0.38577 -0.29218 -0.21259 -0.19231 -0.19052 D41 A7 D6 A19 D34 1 -0.17178 -0.16936 -0.16866 0.16829 0.16706 RFO step: Lambda0=4.117869267D-08 Lambda=-8.75904779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.01830757 RMS(Int)= 0.00060708 Iteration 2 RMS(Cart)= 0.00050078 RMS(Int)= 0.00030438 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00030438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 0.00018 0.00000 0.00029 0.00029 2.03216 R2 2.61055 0.00132 0.00000 0.00385 0.00341 2.61396 R3 2.60994 -0.00030 0.00000 0.00367 0.00360 2.61354 R4 4.87510 0.00366 0.00000 0.09309 0.09303 4.96813 R5 4.90381 0.00454 0.00000 0.09317 0.09327 4.99707 R6 2.02128 0.00034 0.00000 0.00254 0.00229 2.02357 R7 2.02976 0.00008 0.00000 0.00118 0.00118 2.03094 R8 3.92105 -0.00163 0.00000 -0.03970 -0.03972 3.88133 R9 4.22811 0.00466 0.00000 0.08646 0.08620 4.31432 R10 2.02651 0.00011 0.00000 0.00103 0.00103 2.02754 R11 2.02971 0.00010 0.00000 0.00102 0.00102 2.03073 R12 4.35643 0.00186 0.00000 0.04475 0.04480 4.40123 R13 4.55758 0.00156 0.00000 -0.00348 -0.00312 4.55446 R14 2.03219 0.00003 0.00000 -0.00011 -0.00011 2.03208 R15 2.61173 -0.00014 0.00000 0.00380 0.00380 2.61552 R16 2.61407 0.00080 0.00000 0.00308 0.00305 2.61712 R17 2.01662 -0.00008 0.00000 0.00393 0.00399 2.02062 R18 2.03013 0.00017 0.00000 0.00075 0.00075 2.03088 R19 2.01563 -0.00044 0.00000 0.00402 0.00447 2.02010 R20 2.03014 0.00013 0.00000 0.00088 0.00088 2.03102 A1 2.07813 0.00003 0.00000 -0.00373 -0.00406 2.07408 A2 2.07392 0.00002 0.00000 -0.00329 -0.00353 2.07039 A3 1.45998 -0.00015 0.00000 0.00730 0.00729 1.46726 A4 1.50327 -0.00030 0.00000 -0.00395 -0.00370 1.49957 A5 2.10435 -0.00042 0.00000 -0.00092 -0.00098 2.10337 A6 1.95582 -0.00080 0.00000 -0.02621 -0.02632 1.92951 A7 1.97260 -0.00145 0.00000 -0.03075 -0.03108 1.94152 A8 1.04349 -0.00115 0.00000 -0.02906 -0.02921 1.01428 A9 2.08475 -0.00012 0.00000 -0.00377 -0.00427 2.08048 A10 2.09579 -0.00027 0.00000 -0.00628 -0.00658 2.08922 A11 1.73531 -0.00006 0.00000 0.01164 0.01140 1.74670 A12 2.01861 -0.00064 0.00000 -0.00864 -0.00886 2.00975 A13 2.14069 0.00113 0.00000 0.01213 0.01172 2.15241 A14 1.70535 0.00084 0.00000 0.01390 0.01384 1.71918 A15 1.41257 0.00123 0.00000 0.02122 0.02164 1.43421 A16 2.08532 -0.00013 0.00000 -0.00438 -0.00489 2.08044 A17 2.10209 -0.00034 0.00000 -0.00648 -0.00673 2.09536 A18 2.01637 -0.00046 0.00000 -0.00775 -0.00808 2.00829 A19 2.13964 0.00097 0.00000 0.00823 0.00815 2.14779 A20 1.46927 0.00013 0.00000 0.01022 0.01051 1.47978 A21 2.06724 0.00003 0.00000 0.00205 0.00213 2.06937 A22 2.06309 0.00016 0.00000 0.00217 0.00221 2.06531 A23 2.13355 -0.00045 0.00000 -0.01168 -0.01259 2.12096 A24 2.10748 -0.00044 0.00000 -0.01195 -0.01286 2.09462 A25 2.09660 -0.00019 0.00000 -0.00370 -0.00400 2.09260 A26 2.01075 -0.00019 0.00000 -0.00500 -0.00544 2.00531 A27 1.78985 -0.00021 0.00000 -0.00090 -0.00075 1.78910 A28 1.78772 -0.00067 0.00000 -0.00889 -0.00921 1.77851 A29 1.60865 -0.00027 0.00000 -0.00528 -0.00519 1.60347 A30 1.92371 0.00322 0.00000 0.06518 0.06551 1.98922 A31 1.52467 -0.00061 0.00000 -0.00770 -0.00782 1.51684 A32 2.11166 -0.00048 0.00000 -0.01065 -0.01192 2.09974 A33 2.09430 -0.00019 0.00000 -0.00422 -0.00434 2.08996 A34 2.00849 -0.00026 0.00000 -0.00575 -0.00600 2.00249 A35 1.43873 -0.00217 0.00000 -0.04609 -0.04626 1.39247 A36 1.13712 -0.00244 0.00000 -0.04700 -0.04688 1.09024 A37 1.44054 -0.00243 0.00000 -0.04904 -0.04917 1.39137 D1 2.92369 -0.00110 0.00000 -0.01886 -0.01871 2.90497 D2 0.22937 0.00165 0.00000 0.03031 0.03022 0.25959 D3 -1.59751 0.00077 0.00000 0.00818 0.00848 -1.58904 D4 -0.46732 -0.00277 0.00000 -0.05564 -0.05559 -0.52292 D5 3.12155 -0.00002 0.00000 -0.00647 -0.00666 3.11489 D6 1.29466 -0.00090 0.00000 -0.02860 -0.02840 1.26626 D7 -1.69984 -0.00174 0.00000 -0.02714 -0.02706 -1.72690 D8 1.88903 0.00101 0.00000 0.02202 0.02188 1.91091 D9 0.06214 0.00013 0.00000 -0.00011 0.00013 0.06228 D10 -2.97172 0.00110 0.00000 0.02472 0.02480 -2.94691 D11 -0.26615 -0.00142 0.00000 -0.02558 -0.02534 -0.29149 D12 0.41870 0.00276 0.00000 0.06148 0.06168 0.48038 D13 3.12427 0.00024 0.00000 0.01117 0.01154 3.13581 D14 1.58993 0.00236 0.00000 0.05046 0.05007 1.63999 D15 -1.98769 -0.00016 0.00000 0.00015 -0.00008 -1.98777 D16 3.11943 0.00123 0.00000 0.02580 0.02561 -3.13814 D17 1.04528 0.00133 0.00000 0.02943 0.02956 1.07484 D18 1.56241 0.00138 0.00000 0.03163 0.03147 1.59387 D19 -3.04075 -0.00157 0.00000 -0.04331 -0.04329 -3.08404 D20 -0.95057 -0.00192 0.00000 -0.05379 -0.05339 -1.00395 D21 -1.55896 -0.00155 0.00000 -0.03212 -0.03201 -1.59096 D22 -0.91233 -0.00063 0.00000 -0.01355 -0.01377 -0.92610 D23 -3.09392 -0.00004 0.00000 -0.00470 -0.00478 -3.09870 D24 -3.04785 -0.00056 0.00000 -0.01398 -0.01407 -3.06192 D25 1.05375 0.00003 0.00000 -0.00514 -0.00509 1.04866 D26 -0.07695 -0.00019 0.00000 -0.01090 -0.01107 -0.08802 D27 -2.11344 0.00007 0.00000 -0.01006 -0.01013 -2.12357 D28 -2.91535 0.00110 0.00000 0.01978 0.01978 -2.89557 D29 -0.18106 -0.00127 0.00000 -0.04009 -0.03996 -0.22102 D30 0.44000 0.00251 0.00000 0.06018 0.06025 0.50025 D31 -3.10890 0.00015 0.00000 0.00031 0.00052 -3.10838 D32 -1.77771 0.00232 0.00000 0.04961 0.04983 -1.72788 D33 -1.35313 0.00211 0.00000 0.04786 0.04781 -1.30532 D34 2.91895 -0.00145 0.00000 -0.02401 -0.02396 2.89499 D35 0.18624 0.00125 0.00000 0.03583 0.03576 0.22200 D36 1.15061 0.00090 0.00000 0.00929 0.00944 1.16005 D37 1.57519 0.00069 0.00000 0.00754 0.00743 1.58262 D38 -0.43591 -0.00287 0.00000 -0.06433 -0.06434 -0.50026 D39 3.11456 -0.00018 0.00000 -0.00449 -0.00463 3.10993 D40 -1.26833 -0.00185 0.00000 -0.04222 -0.04155 -1.30988 D41 -1.76549 -0.00141 0.00000 -0.03642 -0.03642 -1.80191 D42 2.26164 0.00040 0.00000 0.01447 0.01491 2.27655 D43 1.76448 0.00084 0.00000 0.02027 0.02004 1.78452 D44 -0.58954 0.00017 0.00000 0.01227 0.01166 -0.57788 D45 1.25285 0.00190 0.00000 0.04693 0.04614 1.29899 D46 -2.27872 -0.00065 0.00000 -0.00974 -0.01029 -2.28901 Item Value Threshold Converged? Maximum Force 0.004664 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.096995 0.001800 NO RMS Displacement 0.018363 0.001200 NO Predicted change in Energy=-3.517764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732747 -0.061275 -2.040737 2 1 0 1.286281 -0.014903 -3.017950 3 6 0 1.776587 -1.278079 -1.384353 4 6 0 1.933066 1.118374 -1.347156 5 1 0 2.402775 -1.384388 -0.522229 6 1 0 1.594666 -2.185103 -1.931388 7 1 0 2.535314 1.107748 -0.459259 8 1 0 1.902682 2.059253 -1.865444 9 6 0 0.108804 0.021371 0.318162 10 1 0 0.417224 0.014666 1.348291 11 6 0 0.117934 1.223573 -0.367617 12 6 0 0.007033 -1.189975 -0.345377 13 1 0 -0.387872 1.307935 -1.305896 14 1 0 0.228801 2.146807 0.171194 15 1 0 -0.504004 -1.250524 -1.282349 16 1 0 0.032104 -2.107777 0.213317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075373 0.000000 3 C 1.383248 2.122417 0.000000 4 C 1.383024 2.119953 2.401845 0.000000 5 H 2.122600 3.057887 1.070827 2.676742 0.000000 6 H 2.131119 2.446526 1.074725 3.371765 1.811053 7 H 2.124100 3.060609 2.669015 1.072929 2.496452 8 H 2.134537 2.451601 3.374187 1.074616 3.730011 9 C 2.865036 3.537996 2.714522 2.702709 2.818638 10 H 3.636190 4.451988 3.314574 3.283501 3.065715 11 C 2.656649 3.150099 3.169092 2.065252 3.470715 12 C 2.669513 3.187463 2.053912 3.168855 2.410115 13 H 2.629021 2.735657 3.373204 2.329032 3.956065 14 H 3.468446 3.995234 4.067581 2.503513 4.204324 15 H 2.644338 2.782839 2.283038 3.399293 3.007503 16 H 3.487279 4.048972 2.506825 4.056696 2.585421 6 7 8 9 10 6 H 0.000000 7 H 3.727580 0.000000 8 H 4.256029 1.811888 0.000000 9 C 3.483790 2.769937 3.484122 0.000000 10 H 4.120879 2.991383 4.088400 1.075329 0.000000 11 C 4.030532 2.421887 2.475313 1.384076 2.120229 12 C 2.454850 3.418290 4.057287 1.384919 2.118473 13 H 4.064850 3.049899 2.474715 2.130610 3.060299 14 H 5.005186 2.607128 2.637696 2.133888 2.442762 15 H 2.387280 3.934003 4.133614 2.134218 3.060986 16 H 2.654683 4.130136 5.018412 2.133108 2.437468 11 12 13 14 15 11 C 0.000000 12 C 2.416197 0.000000 13 H 1.069264 2.705199 0.000000 14 H 1.074695 3.383806 1.807149 0.000000 15 H 2.710111 1.068992 2.561201 3.767181 0.000000 16 H 3.382713 1.074769 3.761845 4.259337 1.805357 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 -1.385285 -0.006888 -0.297706 2 1 0 -1.744558 -0.025069 -1.311127 3 6 0 -1.005137 1.203389 0.253738 4 6 0 -1.001186 -1.198170 0.290570 5 1 0 -0.857049 1.271792 1.312068 6 1 0 -1.290061 2.120956 -0.227846 7 1 0 -0.814393 -1.224054 1.346796 8 1 0 -1.305137 -2.134162 -0.141093 9 6 0 1.424639 -0.006884 0.261539 10 1 0 1.921160 -0.020801 1.215271 11 6 0 0.985515 -1.205432 -0.273549 12 6 0 0.989683 1.210460 -0.235341 13 1 0 0.697306 -1.258369 -1.301877 14 1 0 1.316219 -2.135201 0.152049 15 1 0 0.700681 1.302494 -1.260403 16 1 0 1.326459 2.123571 0.220661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6035239 3.9948247 2.4604688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6989543070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615994101 A.U. after 12 cycles Convg = 0.4147D-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 0.012374457 0.000342183 -0.003147850 2 1 -0.000196957 -0.000078159 -0.000090218 3 6 -0.004558031 -0.000279377 0.003695153 4 6 -0.004853912 -0.000385340 0.002794991 5 1 0.003039879 -0.001135657 -0.000127717 6 1 0.001927257 -0.000361929 -0.000141599 7 1 0.002378113 0.000755121 -0.001448500 8 1 0.000566831 0.000069515 -0.000083859 9 6 -0.006920015 0.000306537 0.003073683 10 1 0.001935749 0.000186310 -0.000522143 11 6 0.007181028 -0.000434553 -0.003312309 12 6 0.006620462 -0.000483932 -0.006183521 13 1 -0.007710875 0.001186163 0.001973778 14 1 -0.000973302 0.000097726 0.000349761 15 1 -0.010470087 0.000315085 0.003099781 16 1 -0.000340596 -0.000099693 0.000070569 ------------------------------------------------------------------- Cartesian Forces: Max 0.012374457 RMS 0.003663207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003417043 RMS 0.000971274 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 8 9 10 Eigenvalues --- -0.04173 0.00417 0.00962 0.01116 0.01247 Eigenvalues --- 0.01471 0.01600 0.01669 0.01787 0.02030 Eigenvalues --- 0.02072 0.02178 0.02268 0.02578 0.03025 Eigenvalues --- 0.03765 0.03947 0.04745 0.05801 0.06221 Eigenvalues --- 0.06991 0.08449 0.09048 0.10598 0.10881 Eigenvalues --- 0.12815 0.14564 0.15961 0.27431 0.29819 Eigenvalues --- 0.33715 0.36520 0.38740 0.39005 0.39961 Eigenvalues --- 0.40123 0.40247 0.40288 0.40388 0.43712 Eigenvalues --- 0.44033 0.496321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A35 A13 1 0.38564 -0.29191 -0.21509 -0.19161 -0.18940 D41 D6 A7 A19 D34 1 -0.17335 -0.16824 -0.16793 0.16749 0.16703 RFO step: Lambda0=8.235282747D-08 Lambda=-5.02885302D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.01931249 RMS(Int)= 0.00057479 Iteration 2 RMS(Cart)= 0.00048094 RMS(Int)= 0.00028174 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03216 0.00016 0.00000 0.00035 0.00035 2.03251 R2 2.61396 0.00135 0.00000 0.00447 0.00407 2.61803 R3 2.61354 0.00029 0.00000 0.00441 0.00435 2.61788 R4 4.96813 0.00282 0.00000 0.10541 0.10532 5.07345 R5 4.99707 0.00342 0.00000 0.09810 0.09818 5.09526 R6 2.02357 0.00044 0.00000 0.00246 0.00218 2.02575 R7 2.03094 0.00005 0.00000 0.00118 0.00118 2.03212 R8 3.88133 -0.00111 0.00000 -0.03691 -0.03686 3.84447 R9 4.31432 0.00310 0.00000 0.08397 0.08364 4.39796 R10 2.02754 0.00013 0.00000 0.00108 0.00108 2.02862 R11 2.03073 0.00009 0.00000 0.00112 0.00112 2.03185 R12 4.40123 0.00132 0.00000 0.04635 0.04641 4.44765 R13 4.55446 0.00095 0.00000 -0.01247 -0.01209 4.54237 R14 2.03208 0.00005 0.00000 0.00011 0.00011 2.03219 R15 2.61552 0.00023 0.00000 0.00457 0.00458 2.62010 R16 2.61712 0.00078 0.00000 0.00364 0.00361 2.62073 R17 2.02062 0.00000 0.00000 0.00429 0.00437 2.02498 R18 2.03088 0.00016 0.00000 0.00096 0.00096 2.03184 R19 2.02010 -0.00034 0.00000 0.00421 0.00466 2.02476 R20 2.03102 0.00011 0.00000 0.00101 0.00101 2.03203 A1 2.07408 -0.00004 0.00000 -0.00441 -0.00466 2.06941 A2 2.07039 -0.00002 0.00000 -0.00329 -0.00343 2.06696 A3 1.46726 0.00001 0.00000 0.01358 0.01356 1.48082 A4 1.49957 -0.00009 0.00000 0.00104 0.00131 1.50088 A5 2.10337 -0.00024 0.00000 -0.00080 -0.00096 2.10241 A6 1.92951 -0.00060 0.00000 -0.02713 -0.02718 1.90233 A7 1.94152 -0.00102 0.00000 -0.03171 -0.03196 1.90956 A8 1.01428 -0.00072 0.00000 -0.02675 -0.02679 0.98749 A9 2.08048 -0.00007 0.00000 -0.00320 -0.00359 2.07689 A10 2.08922 -0.00015 0.00000 -0.00596 -0.00625 2.08297 A11 1.74670 -0.00001 0.00000 0.01304 0.01281 1.75951 A12 2.00975 -0.00052 0.00000 -0.00955 -0.00967 2.00008 A13 2.15241 0.00058 0.00000 0.00392 0.00353 2.15594 A14 1.71918 0.00057 0.00000 0.01470 0.01464 1.73383 A15 1.43421 0.00090 0.00000 0.02286 0.02325 1.45746 A16 2.08044 -0.00007 0.00000 -0.00369 -0.00417 2.07627 A17 2.09536 -0.00023 0.00000 -0.00737 -0.00759 2.08777 A18 2.00829 -0.00040 0.00000 -0.00866 -0.00894 1.99935 A19 2.14779 0.00060 0.00000 0.00289 0.00277 2.15056 A20 1.47978 0.00011 0.00000 0.00856 0.00888 1.48866 A21 2.06937 -0.00006 0.00000 -0.00003 -0.00002 2.06935 A22 2.06531 0.00009 0.00000 0.00072 0.00068 2.06599 A23 2.12096 -0.00027 0.00000 -0.01000 -0.01083 2.11013 A24 2.09462 -0.00039 0.00000 -0.01073 -0.01150 2.08311 A25 2.09260 -0.00011 0.00000 -0.00551 -0.00583 2.08677 A26 2.00531 -0.00017 0.00000 -0.00679 -0.00726 1.99805 A27 1.78910 -0.00014 0.00000 -0.00222 -0.00210 1.78700 A28 1.77851 -0.00047 0.00000 -0.00856 -0.00887 1.76965 A29 1.60347 -0.00018 0.00000 -0.00712 -0.00707 1.59640 A30 1.98922 0.00229 0.00000 0.06493 0.06527 2.05449 A31 1.51684 -0.00047 0.00000 -0.00830 -0.00843 1.50842 A32 2.09974 -0.00045 0.00000 -0.01079 -0.01192 2.08781 A33 2.08996 -0.00010 0.00000 -0.00502 -0.00515 2.08481 A34 2.00249 -0.00019 0.00000 -0.00673 -0.00698 1.99551 A35 1.39247 -0.00147 0.00000 -0.04676 -0.04685 1.34562 A36 1.09024 -0.00165 0.00000 -0.04412 -0.04395 1.04628 A37 1.39137 -0.00160 0.00000 -0.04780 -0.04794 1.34343 D1 2.90497 -0.00067 0.00000 -0.01647 -0.01632 2.88865 D2 0.25959 0.00113 0.00000 0.02789 0.02782 0.28741 D3 -1.58904 0.00049 0.00000 0.00390 0.00416 -1.58488 D4 -0.52292 -0.00185 0.00000 -0.05062 -0.05058 -0.57350 D5 3.11489 -0.00006 0.00000 -0.00626 -0.00644 3.10845 D6 1.26626 -0.00069 0.00000 -0.03026 -0.03010 1.23616 D7 -1.72690 -0.00102 0.00000 -0.01761 -0.01752 -1.74441 D8 1.91091 0.00077 0.00000 0.02676 0.02662 1.93753 D9 0.06228 0.00014 0.00000 0.00276 0.00296 0.06524 D10 -2.94691 0.00081 0.00000 0.02780 0.02788 -2.91903 D11 -0.29149 -0.00089 0.00000 -0.01976 -0.01952 -0.31101 D12 0.48038 0.00199 0.00000 0.06207 0.06229 0.54268 D13 3.13581 0.00030 0.00000 0.01451 0.01489 -3.13248 D14 1.63999 0.00154 0.00000 0.04704 0.04665 1.68665 D15 -1.98777 -0.00015 0.00000 -0.00052 -0.00075 -1.98851 D16 -3.13814 0.00083 0.00000 0.02247 0.02225 -3.11590 D17 1.07484 0.00091 0.00000 0.02450 0.02470 1.09954 D18 1.59387 0.00087 0.00000 0.02721 0.02713 1.62100 D19 -3.08404 -0.00115 0.00000 -0.04381 -0.04376 -3.12780 D20 -1.00395 -0.00135 0.00000 -0.05124 -0.05091 -1.05486 D21 -1.59096 -0.00107 0.00000 -0.02784 -0.02778 -1.61874 D22 -0.92610 -0.00039 0.00000 -0.01390 -0.01408 -0.94018 D23 -3.09870 -0.00002 0.00000 -0.00391 -0.00396 -3.10267 D24 -3.06192 -0.00040 0.00000 -0.01586 -0.01599 -3.07791 D25 1.04866 -0.00004 0.00000 -0.00587 -0.00588 1.04278 D26 -0.08802 -0.00029 0.00000 -0.01972 -0.01990 -0.10792 D27 -2.12357 -0.00001 0.00000 -0.01570 -0.01576 -2.13933 D28 -2.89557 0.00069 0.00000 0.01546 0.01548 -2.88009 D29 -0.22102 -0.00098 0.00000 -0.04212 -0.04197 -0.26299 D30 0.50025 0.00174 0.00000 0.05747 0.05754 0.55778 D31 -3.10838 0.00007 0.00000 -0.00011 0.00009 -3.10830 D32 -1.72788 0.00167 0.00000 0.05343 0.05363 -1.67425 D33 -1.30532 0.00159 0.00000 0.05255 0.05253 -1.25279 D34 2.89499 -0.00090 0.00000 -0.01747 -0.01741 2.87758 D35 0.22200 0.00095 0.00000 0.03889 0.03883 0.26082 D36 1.16005 0.00060 0.00000 0.01142 0.01156 1.17161 D37 1.58262 0.00052 0.00000 0.01054 0.01046 1.59308 D38 -0.50026 -0.00197 0.00000 -0.05948 -0.05948 -0.55973 D39 3.10993 -0.00012 0.00000 -0.00312 -0.00324 3.10669 D40 -1.30988 -0.00118 0.00000 -0.03749 -0.03686 -1.34674 D41 -1.80191 -0.00101 0.00000 -0.03339 -0.03340 -1.83531 D42 2.27655 0.00038 0.00000 0.01695 0.01736 2.29391 D43 1.78452 0.00056 0.00000 0.02105 0.02082 1.80534 D44 -0.57788 -0.00001 0.00000 0.01002 0.00944 -0.56845 D45 1.29899 0.00118 0.00000 0.04246 0.04174 1.34073 D46 -2.28901 -0.00055 0.00000 -0.01072 -0.01120 -2.30022 Item Value Threshold Converged? Maximum Force 0.003417 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.094369 0.001800 NO RMS Displacement 0.019340 0.001200 NO Predicted change in Energy=-2.260408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752316 -0.065275 -2.037677 2 1 0 1.318928 -0.026007 -3.021273 3 6 0 1.770971 -1.278968 -1.369895 4 6 0 1.918812 1.121378 -1.342510 5 1 0 2.397139 -1.387530 -0.506601 6 1 0 1.609303 -2.187122 -1.922614 7 1 0 2.530421 1.125575 -0.460284 8 1 0 1.893599 2.056175 -1.873158 9 6 0 0.112402 0.018604 0.314753 10 1 0 0.456970 0.004281 1.333345 11 6 0 0.126701 1.222366 -0.373090 12 6 0 0.006149 -1.187204 -0.362028 13 1 0 -0.426379 1.312024 -1.286510 14 1 0 0.240886 2.142810 0.170794 15 1 0 -0.553942 -1.235001 -1.274187 16 1 0 0.029866 -2.108400 0.192146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075559 0.000000 3 C 1.385400 2.121628 0.000000 4 C 1.385324 2.120047 2.405050 0.000000 5 H 2.123288 3.056119 1.071983 2.687408 0.000000 6 H 2.129771 2.441677 1.075350 3.373201 1.806965 7 H 2.124086 3.058189 2.680668 1.073502 2.517063 8 H 2.132505 2.446201 3.375129 1.075207 3.739002 9 C 2.868847 3.547783 2.696773 2.688075 2.805684 10 H 3.612001 4.439210 3.268154 3.247320 3.014431 11 C 2.659228 3.161126 3.154983 2.040008 3.461831 12 C 2.667513 3.184863 2.034408 3.154231 2.403719 13 H 2.684756 2.801041 3.398314 2.353593 3.983478 14 H 3.469496 4.006899 4.052585 2.479687 4.191848 15 H 2.696294 2.832246 2.327298 3.416387 3.053086 16 H 3.480418 4.040310 2.481810 4.044101 2.571358 6 7 8 9 10 6 H 0.000000 7 H 3.736419 0.000000 8 H 4.253098 1.807698 0.000000 9 C 3.480194 2.769997 3.480131 0.000000 10 H 4.090401 2.962027 4.068886 1.075390 0.000000 11 C 4.027871 2.407247 2.463203 1.386497 2.122435 12 C 2.450585 3.424989 4.045428 1.386829 2.120652 13 H 4.097883 3.075724 2.506035 2.127735 3.058453 14 H 5.000323 2.583601 2.629962 2.132951 2.443671 15 H 2.450841 3.968382 4.145005 2.130791 3.058919 16 H 2.640650 4.139690 5.008260 2.132133 2.438887 11 12 13 14 15 11 C 0.000000 12 C 2.412610 0.000000 13 H 1.071574 2.699608 0.000000 14 H 1.075205 3.380532 1.805321 0.000000 15 H 2.704424 1.071458 2.550247 3.758900 0.000000 16 H 3.379774 1.075302 3.754181 4.256498 1.803827 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 1.394700 -0.008285 0.289489 2 1 0 1.762844 -0.020815 1.300003 3 6 0 0.994810 1.201247 -0.254986 4 6 0 0.984372 -1.203673 -0.277788 5 1 0 0.851618 1.271951 -1.315007 6 1 0 1.298536 2.118105 0.217772 7 1 0 0.812982 -1.244722 -1.336725 8 1 0 1.295872 -2.134611 0.160835 9 6 0 -1.419370 -0.000476 -0.268391 10 1 0 -1.876713 -0.007747 -1.241658 11 6 0 -0.981454 -1.201976 0.267336 12 6 0 -0.977644 1.210510 0.243162 13 1 0 -0.750147 -1.257971 1.312147 14 1 0 -1.313733 -2.128333 -0.165697 15 1 0 -0.746653 1.292141 1.286234 16 1 0 -1.307081 2.127920 -0.210824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024328 4.0236144 2.4716727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8978584162 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618222454 A.U. after 14 cycles Convg = 0.4303D-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 0.007019429 0.000271557 -0.002219544 2 1 0.000016526 -0.000057323 -0.000143221 3 6 -0.002628216 -0.000551684 0.001644396 4 6 -0.002446806 -0.000005475 0.001603672 5 1 0.001618495 -0.000748267 0.000340609 6 1 0.001169733 -0.000232935 0.000012916 7 1 0.001351039 0.000614660 -0.000805056 8 1 0.000244085 0.000065954 -0.000004259 9 6 -0.004040476 0.000145915 0.001810318 10 1 0.001306392 0.000166441 -0.000373278 11 6 0.003637062 -0.000295234 -0.001898846 12 6 0.003427345 -0.000444229 -0.003619371 13 1 -0.004209752 0.000934383 0.001345667 14 1 -0.000532524 0.000088982 0.000207408 15 1 -0.005714927 0.000110397 0.002039439 16 1 -0.000217405 -0.000063142 0.000059151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007019429 RMS 0.002048852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002174360 RMS 0.000566703 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 9 10 11 Eigenvalues --- -0.04154 0.00416 0.00978 0.01110 0.01242 Eigenvalues --- 0.01477 0.01624 0.01659 0.01793 0.02021 Eigenvalues --- 0.02068 0.02174 0.02258 0.02566 0.03024 Eigenvalues --- 0.03756 0.03908 0.04707 0.05765 0.06115 Eigenvalues --- 0.06894 0.08399 0.09008 0.10291 0.10768 Eigenvalues --- 0.12702 0.14376 0.15724 0.26864 0.29555 Eigenvalues --- 0.33624 0.36328 0.38732 0.39003 0.39959 Eigenvalues --- 0.40121 0.40243 0.40285 0.40387 0.43634 Eigenvalues --- 0.43988 0.496121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A35 A13 1 0.38571 -0.29076 -0.21849 -0.19182 -0.18635 D41 D34 D6 A19 A7 1 -0.17493 0.16719 -0.16703 0.16655 -0.16612 RFO step: Lambda0=4.594115983D-09 Lambda=-1.94256363D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.02101046 RMS(Int)= 0.00052664 Iteration 2 RMS(Cart)= 0.00045804 RMS(Int)= 0.00024355 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00012 0.00000 0.00041 0.00041 2.03292 R2 2.61803 0.00123 0.00000 0.00520 0.00487 2.62290 R3 2.61788 0.00062 0.00000 0.00547 0.00541 2.62330 R4 5.07345 0.00180 0.00000 0.12004 0.11989 5.19334 R5 5.09526 0.00217 0.00000 0.10262 0.10267 5.19793 R6 2.02575 0.00049 0.00000 0.00262 0.00236 2.02812 R7 2.03212 0.00001 0.00000 0.00110 0.00110 2.03322 R8 3.84447 -0.00052 0.00000 -0.02603 -0.02590 3.81857 R9 4.39796 0.00165 0.00000 0.08280 0.08247 4.48043 R10 2.02862 0.00011 0.00000 0.00110 0.00110 2.02972 R11 2.03185 0.00005 0.00000 0.00115 0.00115 2.03299 R12 4.44765 0.00082 0.00000 0.04915 0.04927 4.49692 R13 4.54237 0.00055 0.00000 -0.01886 -0.01852 4.52385 R14 2.03219 0.00006 0.00000 0.00038 0.00038 2.03258 R15 2.62010 0.00026 0.00000 0.00470 0.00471 2.62481 R16 2.62073 0.00061 0.00000 0.00383 0.00383 2.62456 R17 2.02498 -0.00006 0.00000 0.00378 0.00383 2.02881 R18 2.03184 0.00012 0.00000 0.00110 0.00110 2.03294 R19 2.02476 -0.00030 0.00000 0.00399 0.00439 2.02916 R20 2.03203 0.00008 0.00000 0.00106 0.00106 2.03308 A1 2.06941 -0.00006 0.00000 -0.00497 -0.00511 2.06430 A2 2.06696 -0.00005 0.00000 -0.00330 -0.00334 2.06363 A3 1.48082 0.00011 0.00000 0.02263 0.02257 1.50340 A4 1.50088 0.00005 0.00000 0.00717 0.00745 1.50833 A5 2.10241 -0.00008 0.00000 0.00012 -0.00013 2.10228 A6 1.90233 -0.00041 0.00000 -0.02854 -0.02848 1.87385 A7 1.90956 -0.00056 0.00000 -0.03222 -0.03239 1.87717 A8 0.98749 -0.00036 0.00000 -0.02498 -0.02489 0.96260 A9 2.07689 0.00000 0.00000 -0.00131 -0.00152 2.07537 A10 2.08297 -0.00003 0.00000 -0.00530 -0.00557 2.07740 A11 1.75951 0.00000 0.00000 0.01440 0.01419 1.77370 A12 2.00008 -0.00036 0.00000 -0.00965 -0.00966 1.99042 A13 2.15594 0.00015 0.00000 -0.00711 -0.00746 2.14848 A14 1.73383 0.00032 0.00000 0.01472 0.01470 1.74853 A15 1.45746 0.00055 0.00000 0.02451 0.02485 1.48231 A16 2.07627 0.00000 0.00000 -0.00281 -0.00325 2.07302 A17 2.08777 -0.00008 0.00000 -0.00768 -0.00782 2.07995 A18 1.99935 -0.00031 0.00000 -0.00931 -0.00954 1.98981 A19 2.15056 0.00027 0.00000 -0.00442 -0.00459 2.14597 A20 1.48866 0.00011 0.00000 0.00705 0.00741 1.49607 A21 2.06935 -0.00014 0.00000 -0.00251 -0.00259 2.06676 A22 2.06599 0.00003 0.00000 -0.00083 -0.00097 2.06501 A23 2.11013 -0.00006 0.00000 -0.00809 -0.00880 2.10133 A24 2.08311 -0.00027 0.00000 -0.00905 -0.00964 2.07347 A25 2.08677 -0.00005 0.00000 -0.00655 -0.00680 2.07997 A26 1.99805 -0.00009 0.00000 -0.00756 -0.00796 1.99009 A27 1.78700 -0.00004 0.00000 -0.00367 -0.00358 1.78342 A28 1.76965 -0.00027 0.00000 -0.00832 -0.00859 1.76106 A29 1.59640 -0.00006 0.00000 -0.00945 -0.00944 1.58696 A30 2.05449 0.00131 0.00000 0.06173 0.06204 2.11652 A31 1.50842 -0.00033 0.00000 -0.00863 -0.00875 1.49967 A32 2.08781 -0.00035 0.00000 -0.01035 -0.01127 2.07655 A33 2.08481 -0.00003 0.00000 -0.00559 -0.00572 2.07908 A34 1.99551 -0.00009 0.00000 -0.00652 -0.00669 1.98882 A35 1.34562 -0.00072 0.00000 -0.04497 -0.04503 1.30059 A36 1.04628 -0.00080 0.00000 -0.03746 -0.03730 1.00899 A37 1.34343 -0.00079 0.00000 -0.04304 -0.04321 1.30023 D1 2.88865 -0.00028 0.00000 -0.01277 -0.01264 2.87601 D2 0.28741 0.00062 0.00000 0.02293 0.02288 0.31029 D3 -1.58488 0.00024 0.00000 -0.00219 -0.00199 -1.58686 D4 -0.57350 -0.00094 0.00000 -0.04194 -0.04194 -0.61544 D5 3.10845 -0.00004 0.00000 -0.00624 -0.00642 3.10202 D6 1.23616 -0.00042 0.00000 -0.03136 -0.03128 1.20487 D7 -1.74441 -0.00040 0.00000 -0.00384 -0.00378 -1.74819 D8 1.93753 0.00050 0.00000 0.03186 0.03173 1.96927 D9 0.06524 0.00012 0.00000 0.00674 0.00687 0.07211 D10 -2.91903 0.00052 0.00000 0.03304 0.03312 -2.88591 D11 -0.31101 -0.00038 0.00000 -0.01036 -0.01014 -0.32115 D12 0.54268 0.00118 0.00000 0.06247 0.06273 0.60540 D13 -3.13248 0.00029 0.00000 0.01907 0.01947 -3.11301 D14 1.68665 0.00080 0.00000 0.04448 0.04412 1.73077 D15 -1.98851 -0.00010 0.00000 0.00108 0.00087 -1.98765 D16 -3.11590 0.00042 0.00000 0.01784 0.01754 -3.09836 D17 1.09954 0.00047 0.00000 0.01775 0.01799 1.11753 D18 1.62100 0.00040 0.00000 0.02227 0.02227 1.64328 D19 -3.12780 -0.00067 0.00000 -0.04510 -0.04498 3.11041 D20 -1.05486 -0.00077 0.00000 -0.04966 -0.04941 -1.10428 D21 -1.61874 -0.00056 0.00000 -0.02195 -0.02192 -1.64067 D22 -0.94018 -0.00014 0.00000 -0.01520 -0.01535 -0.95552 D23 -3.10267 0.00001 0.00000 -0.00431 -0.00437 -3.10703 D24 -3.07791 -0.00022 0.00000 -0.01898 -0.01915 -3.09706 D25 1.04278 -0.00007 0.00000 -0.00809 -0.00817 1.03461 D26 -0.10792 -0.00031 0.00000 -0.03048 -0.03064 -0.13856 D27 -2.13933 -0.00007 0.00000 -0.02299 -0.02307 -2.16240 D28 -2.88009 0.00031 0.00000 0.00973 0.00977 -2.87032 D29 -0.26299 -0.00058 0.00000 -0.04123 -0.04107 -0.30406 D30 0.55778 0.00093 0.00000 0.05361 0.05367 0.61145 D31 -3.10830 0.00004 0.00000 0.00265 0.00282 -3.10547 D32 -1.67425 0.00097 0.00000 0.05707 0.05723 -1.61702 D33 -1.25279 0.00100 0.00000 0.05698 0.05696 -1.19583 D34 2.87758 -0.00042 0.00000 -0.00751 -0.00745 2.87013 D35 0.26082 0.00059 0.00000 0.04177 0.04172 0.30255 D36 1.17161 0.00032 0.00000 0.01300 0.01311 1.18473 D37 1.59308 0.00035 0.00000 0.01291 0.01285 1.60592 D38 -0.55973 -0.00107 0.00000 -0.05158 -0.05157 -0.61131 D39 3.10669 -0.00006 0.00000 -0.00230 -0.00239 3.10430 D40 -1.34674 -0.00059 0.00000 -0.03304 -0.03249 -1.37923 D41 -1.83531 -0.00060 0.00000 -0.03070 -0.03069 -1.86601 D42 2.29391 0.00025 0.00000 0.01511 0.01548 2.30939 D43 1.80534 0.00023 0.00000 0.01746 0.01727 1.82261 D44 -0.56845 -0.00012 0.00000 0.00950 0.00905 -0.55940 D45 1.34073 0.00056 0.00000 0.03726 0.03668 1.37742 D46 -2.30022 -0.00037 0.00000 -0.00928 -0.00970 -2.30992 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.090246 0.001800 NO RMS Displacement 0.021028 0.001200 NO Predicted change in Energy=-1.026800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774874 -0.069872 -2.036739 2 1 0 1.360643 -0.039918 -3.029114 3 6 0 1.766717 -1.280040 -1.357101 4 6 0 1.905832 1.125584 -1.343341 5 1 0 2.384281 -1.390219 -0.486295 6 1 0 1.627018 -2.190310 -1.913451 7 1 0 2.525011 1.149275 -0.466011 8 1 0 1.882935 2.053000 -1.888088 9 6 0 0.113630 0.014396 0.312736 10 1 0 0.497362 -0.009162 1.317274 11 6 0 0.132565 1.221631 -0.373938 12 6 0 0.001608 -1.185296 -0.377997 13 1 0 -0.464298 1.321699 -1.260710 14 1 0 0.253779 2.137038 0.178019 15 1 0 -0.601698 -1.220158 -1.265586 16 1 0 0.023884 -2.109945 0.171552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.387977 2.120949 0.000000 4 C 1.388188 2.120721 2.409683 0.000000 5 H 2.125693 3.055663 1.073233 2.700501 0.000000 6 H 2.129159 2.437180 1.075933 3.376080 1.802878 7 H 2.125138 3.056049 2.696410 1.074082 2.543471 8 H 2.130812 2.440294 3.377071 1.075813 3.751283 9 C 2.878692 3.567346 2.682652 2.681291 2.786979 10 H 3.589586 4.431398 3.221595 3.217189 2.953073 11 C 2.670219 3.185850 3.145699 2.023226 3.450306 12 C 2.672091 3.191753 2.020700 3.146129 2.393920 13 H 2.748197 2.882996 3.428669 2.379665 4.008569 14 H 3.476972 4.031127 4.040049 2.463099 4.173954 15 H 2.750624 2.890290 2.370939 3.434568 3.090678 16 H 3.479140 4.039331 2.462314 4.037979 2.553869 6 7 8 9 10 6 H 0.000000 7 H 3.748907 0.000000 8 H 4.251095 1.803132 0.000000 9 C 3.479508 2.776537 3.482811 0.000000 10 H 4.058461 2.938272 4.055449 1.075593 0.000000 11 C 4.030487 2.395311 2.459191 1.388991 2.123235 12 C 2.451454 3.438827 4.038109 1.388857 2.122029 13 H 4.139309 3.097942 2.537303 2.125741 3.056466 14 H 4.998596 2.559091 2.632491 2.131525 2.442009 15 H 2.515571 4.003729 4.156257 2.127656 3.057060 16 H 2.631298 4.157480 5.002829 2.130918 2.439293 11 12 13 14 15 11 C 0.000000 12 C 2.410491 0.000000 13 H 1.073602 2.698384 0.000000 14 H 1.075788 3.377965 1.802873 0.000000 15 H 2.701205 1.073783 2.545573 3.753212 0.000000 16 H 3.377687 1.075860 3.750450 4.253205 1.802343 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 1.408052 0.003171 0.280017 2 1 0 1.791580 0.001550 1.285102 3 6 0 0.975820 1.207924 -0.256852 4 6 0 0.982922 -1.201742 -0.262677 5 1 0 0.826014 1.279413 -1.317171 6 1 0 1.290165 2.127720 0.204443 7 1 0 0.825110 -1.264051 -1.323273 8 1 0 1.309560 -2.123291 0.186129 9 6 0 -1.416674 -0.005450 -0.274709 10 1 0 -1.830877 -0.008643 -1.267345 11 6 0 -0.971691 -1.207813 0.259717 12 6 0 -0.979535 1.202655 0.252846 13 1 0 -0.795548 -1.270228 1.316930 14 1 0 -1.296560 -2.131716 -0.185460 15 1 0 -0.802776 1.275324 1.309484 16 1 0 -1.310029 2.121447 -0.198895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5986708 4.0330237 2.4735706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8598365030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619230186 A.U. after 12 cycles Convg = 0.4048D-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 0.001457096 0.000350403 -0.000646327 2 1 0.000112982 -0.000027806 -0.000111476 3 6 -0.000752410 -0.000611216 0.000194507 4 6 -0.000171019 -0.000065772 0.000617563 5 1 0.000581830 -0.000241652 0.000366600 6 1 0.000416448 -0.000078002 0.000101945 7 1 0.000323745 0.000318581 -0.000169019 8 1 -0.000139175 0.000035284 0.000076692 9 6 -0.000552129 0.000182411 -0.000100690 10 1 0.000446623 0.000088219 -0.000109625 11 6 0.000423454 -0.000135870 -0.000366569 12 6 0.000378873 -0.000269191 -0.001009652 13 1 -0.001019793 0.000517290 0.000402035 14 1 -0.000051415 0.000052489 -0.000003294 15 1 -0.001446864 -0.000076146 0.000799975 16 1 -0.000008247 -0.000039023 -0.000042666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457096 RMS 0.000487702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000691911 RMS 0.000203088 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 10 11 12 Eigenvalues --- -0.04134 0.00416 0.00995 0.01115 0.01207 Eigenvalues --- 0.01475 0.01619 0.01657 0.01814 0.02016 Eigenvalues --- 0.02059 0.02174 0.02252 0.02567 0.03004 Eigenvalues --- 0.03737 0.03868 0.04664 0.05727 0.06009 Eigenvalues --- 0.06796 0.08344 0.08959 0.09987 0.10684 Eigenvalues --- 0.12571 0.14164 0.15500 0.26264 0.29350 Eigenvalues --- 0.33559 0.36146 0.38723 0.39001 0.39957 Eigenvalues --- 0.40120 0.40239 0.40283 0.40385 0.43540 Eigenvalues --- 0.43941 0.495401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A35 A13 1 0.38463 -0.29035 -0.22092 -0.19313 -0.18322 D41 D34 D6 A7 A19 1 -0.17818 0.16702 -0.16627 -0.16531 0.16517 RFO step: Lambda0=4.916975030D-07 Lambda=-1.94040447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01055545 RMS(Int)= 0.00009852 Iteration 2 RMS(Cart)= 0.00009536 RMS(Int)= 0.00004264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00006 0.00000 0.00014 0.00014 2.03306 R2 2.62290 0.00063 0.00000 0.00237 0.00228 2.62518 R3 2.62330 0.00045 0.00000 0.00130 0.00127 2.62457 R4 5.19334 0.00054 0.00000 0.05574 0.05573 5.24907 R5 5.19793 0.00069 0.00000 0.04032 0.04030 5.23822 R6 2.02812 0.00027 0.00000 0.00111 0.00104 2.02915 R7 2.03322 -0.00004 0.00000 0.00026 0.00026 2.03348 R8 3.81857 -0.00022 0.00000 -0.01432 -0.01429 3.80428 R9 4.48043 0.00048 0.00000 0.03197 0.03190 4.51232 R10 2.02972 0.00006 0.00000 0.00043 0.00043 2.03015 R11 2.03299 -0.00001 0.00000 0.00051 0.00051 2.03350 R12 4.49692 0.00017 0.00000 0.02520 0.02520 4.52212 R13 4.52385 0.00026 0.00000 -0.00699 -0.00690 4.51695 R14 2.03258 0.00006 0.00000 0.00048 0.00048 2.03305 R15 2.62481 0.00000 0.00000 0.00183 0.00189 2.62670 R16 2.62456 0.00025 0.00000 0.00164 0.00164 2.62620 R17 2.02881 -0.00018 0.00000 0.00256 0.00262 2.03144 R18 2.03294 0.00004 0.00000 0.00064 0.00064 2.03358 R19 2.02916 -0.00029 0.00000 0.00113 0.00121 2.03036 R20 2.03308 0.00001 0.00000 0.00044 0.00044 2.03352 A1 2.06430 -0.00002 0.00000 -0.00121 -0.00122 2.06308 A2 2.06363 0.00008 0.00000 0.00006 0.00010 2.06373 A3 1.50340 0.00000 0.00000 0.00817 0.00818 1.51158 A4 1.50833 0.00008 0.00000 0.00377 0.00381 1.51214 A5 2.10228 -0.00008 0.00000 -0.00067 -0.00072 2.10155 A6 1.87385 0.00005 0.00000 -0.00456 -0.00457 1.86928 A7 1.87717 -0.00016 0.00000 -0.00864 -0.00868 1.86849 A8 0.96260 0.00005 0.00000 -0.00249 -0.00248 0.96011 A9 2.07537 -0.00010 0.00000 -0.00254 -0.00262 2.07275 A10 2.07740 0.00016 0.00000 -0.00004 -0.00004 2.07737 A11 1.77370 -0.00013 0.00000 0.00269 0.00266 1.77636 A12 1.99042 -0.00015 0.00000 -0.00469 -0.00470 1.98572 A13 2.14848 0.00003 0.00000 -0.00140 -0.00144 2.14704 A14 1.74853 0.00011 0.00000 0.00733 0.00728 1.75581 A15 1.48231 0.00022 0.00000 0.01003 0.01006 1.49237 A16 2.07302 0.00012 0.00000 0.00263 0.00261 2.07563 A17 2.07995 -0.00002 0.00000 -0.00315 -0.00315 2.07680 A18 1.98981 -0.00014 0.00000 -0.00364 -0.00365 1.98615 A19 2.14597 0.00016 0.00000 -0.00209 -0.00220 2.14378 A20 1.49607 -0.00020 0.00000 -0.00719 -0.00717 1.48890 A21 2.06676 -0.00019 0.00000 -0.00396 -0.00398 2.06278 A22 2.06501 -0.00012 0.00000 -0.00274 -0.00277 2.06224 A23 2.10133 0.00028 0.00000 0.00274 0.00273 2.10406 A24 2.07347 -0.00002 0.00000 0.00381 0.00381 2.07728 A25 2.07997 0.00004 0.00000 -0.00454 -0.00459 2.07539 A26 1.99009 -0.00007 0.00000 -0.00566 -0.00568 1.98441 A27 1.78342 -0.00017 0.00000 -0.00737 -0.00738 1.77604 A28 1.76106 -0.00016 0.00000 -0.00544 -0.00551 1.75555 A29 1.58696 -0.00013 0.00000 -0.00932 -0.00932 1.57764 A30 2.11652 0.00051 0.00000 0.02638 0.02643 2.14296 A31 1.49967 -0.00017 0.00000 -0.00624 -0.00628 1.49339 A32 2.07655 -0.00019 0.00000 0.00008 -0.00003 2.07652 A33 2.07908 0.00017 0.00000 -0.00243 -0.00244 2.07664 A34 1.98882 -0.00006 0.00000 -0.00410 -0.00409 1.98473 A35 1.30059 -0.00034 0.00000 -0.02493 -0.02485 1.27574 A36 1.00899 -0.00044 0.00000 -0.01974 -0.01970 0.98929 A37 1.30023 -0.00030 0.00000 -0.02128 -0.02128 1.27895 D1 2.87601 -0.00008 0.00000 -0.00632 -0.00628 2.86973 D2 0.31029 0.00014 0.00000 0.00877 0.00878 0.31907 D3 -1.58686 0.00002 0.00000 -0.00187 -0.00181 -1.58867 D4 -0.61544 -0.00016 0.00000 -0.01210 -0.01208 -0.62752 D5 3.10202 0.00005 0.00000 0.00299 0.00298 3.10500 D6 1.20487 -0.00006 0.00000 -0.00765 -0.00761 1.19727 D7 -1.74819 -0.00005 0.00000 0.00039 0.00043 -1.74776 D8 1.96927 0.00016 0.00000 0.01548 0.01549 1.98476 D9 0.07211 0.00005 0.00000 0.00484 0.00491 0.07702 D10 -2.88591 0.00014 0.00000 0.01305 0.01308 -2.87283 D11 -0.32115 0.00003 0.00000 0.00412 0.00413 -0.31702 D12 0.60540 0.00024 0.00000 0.01908 0.01914 0.62455 D13 -3.11301 0.00013 0.00000 0.01015 0.01019 -3.10282 D14 1.73077 0.00011 0.00000 0.01345 0.01344 1.74421 D15 -1.98765 0.00000 0.00000 0.00452 0.00449 -1.98316 D16 -3.09836 0.00012 0.00000 0.00262 0.00264 -3.09572 D17 1.11753 0.00013 0.00000 0.00171 0.00175 1.11928 D18 1.64328 0.00002 0.00000 0.00358 0.00358 1.64686 D19 3.11041 -0.00015 0.00000 -0.01303 -0.01303 3.09738 D20 -1.10428 -0.00006 0.00000 -0.01260 -0.01257 -1.11685 D21 -1.64067 -0.00020 0.00000 -0.00560 -0.00561 -1.64628 D22 -0.95552 0.00017 0.00000 -0.00453 -0.00446 -0.95998 D23 -3.10703 0.00011 0.00000 0.00295 0.00295 -3.10408 D24 -3.09706 0.00000 0.00000 -0.00806 -0.00801 -3.10508 D25 1.03461 -0.00006 0.00000 -0.00058 -0.00060 1.03401 D26 -0.13856 -0.00023 0.00000 -0.02352 -0.02350 -0.16206 D27 -2.16240 0.00004 0.00000 -0.01369 -0.01371 -2.17610 D28 -2.87032 0.00008 0.00000 0.00197 0.00199 -2.86834 D29 -0.30406 -0.00005 0.00000 -0.01180 -0.01180 -0.31586 D30 0.61145 0.00016 0.00000 0.01552 0.01550 0.62695 D31 -3.10547 0.00004 0.00000 0.00175 0.00172 -3.10375 D32 -1.61702 0.00035 0.00000 0.02811 0.02813 -1.58889 D33 -1.19583 0.00039 0.00000 0.02774 0.02775 -1.16807 D34 2.87013 -0.00006 0.00000 0.00200 0.00196 2.87209 D35 0.30255 0.00012 0.00000 0.01545 0.01546 0.31801 D36 1.18473 0.00025 0.00000 0.01434 0.01439 1.19911 D37 1.60592 0.00029 0.00000 0.01398 0.01401 1.61993 D38 -0.61131 -0.00015 0.00000 -0.01176 -0.01178 -0.62309 D39 3.10430 0.00002 0.00000 0.00169 0.00172 3.10602 D40 -1.37923 -0.00001 0.00000 -0.00588 -0.00588 -1.38510 D41 -1.86601 -0.00008 0.00000 -0.00672 -0.00681 -1.87282 D42 2.30939 0.00007 0.00000 0.00706 0.00708 2.31647 D43 1.82261 0.00000 0.00000 0.00622 0.00615 1.82875 D44 -0.55940 -0.00016 0.00000 -0.00117 -0.00131 -0.56071 D45 1.37742 -0.00009 0.00000 0.00733 0.00731 1.38473 D46 -2.30992 -0.00018 0.00000 -0.00502 -0.00508 -2.31500 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.050293 0.001800 NO RMS Displacement 0.010564 0.001200 NO Predicted change in Energy=-9.832844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780234 -0.072347 -2.033322 2 1 0 1.375045 -0.045155 -3.029582 3 6 0 1.763708 -1.282071 -1.350583 4 6 0 1.899856 1.124872 -1.339570 5 1 0 2.378598 -1.390737 -0.477022 6 1 0 1.635885 -2.194044 -1.907265 7 1 0 2.520048 1.157717 -0.462975 8 1 0 1.873884 2.050331 -1.888023 9 6 0 0.118659 0.013512 0.304623 10 1 0 0.523976 -0.013116 1.300841 11 6 0 0.133084 1.224273 -0.377966 12 6 0 -0.001179 -1.185967 -0.386912 13 1 0 -0.482091 1.337392 -1.252248 14 1 0 0.262452 2.134916 0.180635 15 1 0 -0.621751 -1.221768 -1.263262 16 1 0 0.023737 -2.110103 0.163842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389186 2.121334 0.000000 4 C 1.388861 2.121446 2.410816 0.000000 5 H 2.125620 3.055040 1.073781 2.702124 0.000000 6 H 2.130335 2.438310 1.076071 3.377450 1.800700 7 H 2.127527 3.057025 2.704157 1.074307 2.552415 8 H 2.129706 2.437839 3.377261 1.076081 3.753214 9 C 2.869528 3.563548 2.669162 2.666675 2.773122 10 H 3.563472 4.413378 3.190177 3.187449 2.915177 11 C 2.671054 3.191392 3.144309 2.013962 3.448249 12 C 2.669128 3.190478 2.013137 3.140297 2.390269 13 H 2.777689 2.918785 3.451792 2.393002 4.028300 14 H 3.475238 4.036839 4.034129 2.452000 4.164230 15 H 2.771948 2.914018 2.387818 3.445439 3.106255 16 H 3.473508 4.035839 2.450840 4.030525 2.544320 6 7 8 9 10 6 H 0.000000 7 H 3.755266 0.000000 8 H 4.251087 1.801402 0.000000 9 C 3.473863 2.768589 3.469460 0.000000 10 H 4.035434 2.909674 4.030995 1.075845 0.000000 11 C 4.035103 2.389405 2.448067 1.389992 2.121868 12 C 2.451055 3.443142 4.030239 1.389723 2.121292 13 H 4.169641 3.109352 2.542265 2.130119 3.058481 14 H 4.998554 2.542812 2.623588 2.129885 2.436658 15 H 2.541059 4.021606 4.162350 2.128940 3.057476 16 H 2.625938 4.159702 4.994238 2.130391 2.437286 11 12 13 14 15 11 C 0.000000 12 C 2.413993 0.000000 13 H 1.074990 2.710613 0.000000 14 H 1.076124 3.379331 1.800984 0.000000 15 H 2.708623 1.074421 2.562992 3.759519 0.000000 16 H 3.379878 1.076094 3.761169 4.251759 1.800672 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 1.407593 -0.035255 0.278915 2 1 0 1.796179 -0.045707 1.282082 3 6 0 1.003850 1.181510 -0.256167 4 6 0 0.941976 -1.228511 -0.257997 5 1 0 0.856577 1.255895 -1.317196 6 1 0 1.351313 2.092817 0.198494 7 1 0 0.787470 -1.295584 -1.319017 8 1 0 1.240821 -2.156833 0.196824 9 6 0 -1.406354 0.034846 -0.278740 10 1 0 -1.794853 0.044726 -1.281941 11 6 0 -1.004301 -1.182794 0.257716 12 6 0 -0.942271 1.230402 0.256615 13 1 0 -0.857023 -1.261608 1.319649 14 1 0 -1.351878 -2.092865 -0.199454 15 1 0 -0.788021 1.300454 1.317596 16 1 0 -1.243544 2.157514 -0.199100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883289 4.0576025 2.4810492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9911658705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619295596 A.U. after 12 cycles Convg = 0.3786D-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 0.000719804 -0.000135446 -0.000822276 2 1 0.000059443 0.000075883 0.000007646 3 6 0.000121453 -0.000233908 -0.000602065 4 6 -0.000062085 0.000848060 -0.000658615 5 1 0.000084805 -0.000149472 0.000438974 6 1 -0.000004538 0.000049561 -0.000050437 7 1 -0.000001338 -0.000054726 -0.000063521 8 1 0.000277832 -0.000044723 -0.000072478 9 6 -0.001550733 0.000223694 0.000135951 10 1 -0.000027939 0.000060135 -0.000019613 11 6 -0.000175885 -0.000607933 0.000736087 12 6 0.000100812 0.000085624 0.000376036 13 1 0.000454576 -0.000408081 0.000305072 14 1 0.000049405 -0.000037532 0.000021288 15 1 -0.000061954 0.000245476 0.000167967 16 1 0.000016343 0.000083387 0.000099983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550733 RMS 0.000389681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001139302 RMS 0.000291610 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 Eigenvalues --- -0.04216 0.00014 0.00469 0.01092 0.01286 Eigenvalues --- 0.01488 0.01549 0.01644 0.01803 0.02016 Eigenvalues --- 0.02042 0.02170 0.02264 0.02619 0.03104 Eigenvalues --- 0.03844 0.04229 0.05336 0.05711 0.06011 Eigenvalues --- 0.06780 0.08327 0.08939 0.09924 0.10685 Eigenvalues --- 0.12538 0.14123 0.15446 0.25996 0.29278 Eigenvalues --- 0.33525 0.36063 0.38720 0.39001 0.39957 Eigenvalues --- 0.40119 0.40238 0.40282 0.40385 0.43508 Eigenvalues --- 0.43930 0.495021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A35 A19 1 0.38209 -0.27663 -0.24787 -0.17260 0.17117 A13 D45 D41 D38 D34 1 -0.17114 -0.16759 -0.16721 0.16355 0.16207 RFO step: Lambda0=1.645508460D-05 Lambda=-8.61245590D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.03191202 RMS(Int)= 0.00062088 Iteration 2 RMS(Cart)= 0.00059072 RMS(Int)= 0.00030349 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00030349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00003 0.00000 0.00032 0.00032 2.03338 R2 2.62518 0.00057 0.00000 0.00108 0.00113 2.62631 R3 2.62457 0.00023 0.00000 0.00986 0.00992 2.63449 R4 5.24907 0.00005 0.00000 0.13011 0.12957 5.37864 R5 5.23822 0.00026 0.00000 0.08097 0.08095 5.31918 R6 2.02915 0.00048 0.00000 0.00275 0.00314 2.03229 R7 2.03348 -0.00002 0.00000 0.00061 0.00061 2.03409 R8 3.80428 0.00060 0.00000 0.05426 0.05434 3.85862 R9 4.51232 -0.00016 0.00000 0.07954 0.07981 4.59213 R10 2.03015 -0.00005 0.00000 0.00018 0.00018 2.03032 R11 2.03350 -0.00001 0.00000 0.00038 0.00038 2.03388 R12 4.52212 0.00044 0.00000 0.03371 0.03429 4.55641 R13 4.51695 0.00021 0.00000 -0.02268 -0.02301 4.49395 R14 2.03305 -0.00003 0.00000 0.00020 0.00020 2.03326 R15 2.62670 -0.00062 0.00000 0.00208 0.00188 2.62859 R16 2.62620 -0.00020 0.00000 -0.00218 -0.00203 2.62417 R17 2.03144 -0.00007 0.00000 -0.00322 -0.00355 2.02788 R18 2.03358 -0.00001 0.00000 0.00012 0.00012 2.03370 R19 2.03036 -0.00001 0.00000 0.00229 0.00227 2.03264 R20 2.03352 -0.00002 0.00000 0.00023 0.00023 2.03376 A1 2.06308 0.00001 0.00000 -0.00529 -0.00516 2.05792 A2 2.06373 -0.00037 0.00000 -0.00745 -0.00745 2.05628 A3 1.51158 0.00030 0.00000 0.05356 0.05326 1.56484 A4 1.51214 0.00008 0.00000 0.02296 0.02345 1.53559 A5 2.10155 0.00035 0.00000 0.00941 0.00913 2.11068 A6 1.86928 -0.00065 0.00000 -0.03686 -0.03613 1.83315 A7 1.86849 0.00012 0.00000 -0.03816 -0.03838 1.83011 A8 0.96011 -0.00043 0.00000 -0.03462 -0.03396 0.92615 A9 2.07275 0.00030 0.00000 0.01549 0.01576 2.08851 A10 2.07737 -0.00019 0.00000 -0.00382 -0.00411 2.07326 A11 1.77636 0.00019 0.00000 0.01612 0.01557 1.79193 A12 1.98572 -0.00002 0.00000 0.00001 -0.00016 1.98556 A13 2.14704 -0.00031 0.00000 -0.04995 -0.04990 2.09714 A14 1.75581 -0.00003 0.00000 0.00446 0.00480 1.76061 A15 1.49237 0.00000 0.00000 0.02311 0.02332 1.51569 A16 2.07563 -0.00020 0.00000 -0.00717 -0.00756 2.06807 A17 2.07680 0.00019 0.00000 -0.00706 -0.00710 2.06970 A18 1.98615 -0.00002 0.00000 -0.00506 -0.00522 1.98094 A19 2.14378 -0.00043 0.00000 -0.03149 -0.03139 2.11239 A20 1.48890 0.00082 0.00000 0.02171 0.02231 1.51122 A21 2.06278 -0.00008 0.00000 -0.00334 -0.00360 2.05918 A22 2.06224 0.00019 0.00000 0.00207 0.00176 2.06400 A23 2.10406 -0.00017 0.00000 -0.01322 -0.01375 2.09031 A24 2.07728 -0.00029 0.00000 -0.01520 -0.01569 2.06159 A25 2.07539 -0.00001 0.00000 -0.00193 -0.00185 2.07354 A26 1.98441 0.00025 0.00000 -0.00015 -0.00029 1.98412 A27 1.77604 0.00055 0.00000 0.00489 0.00494 1.78098 A28 1.75555 0.00011 0.00000 -0.00299 -0.00314 1.75240 A29 1.57764 0.00049 0.00000 -0.00489 -0.00495 1.57270 A30 2.14296 -0.00029 0.00000 0.02500 0.02467 2.16762 A31 1.49339 -0.00001 0.00000 -0.00035 -0.00013 1.49326 A32 2.07652 -0.00011 0.00000 -0.01580 -0.01582 2.06069 A33 2.07664 -0.00024 0.00000 -0.00211 -0.00227 2.07438 A34 1.98473 0.00020 0.00000 0.00727 0.00731 1.99204 A35 1.27574 0.00083 0.00000 -0.01403 -0.01459 1.26115 A36 0.98929 0.00114 0.00000 0.00565 0.00570 0.99499 A37 1.27895 0.00051 0.00000 0.00184 0.00137 1.28031 D1 2.86973 0.00022 0.00000 0.01018 0.01026 2.87999 D2 0.31907 0.00005 0.00000 -0.01102 -0.01106 0.30800 D3 -1.58867 0.00003 0.00000 -0.02550 -0.02549 -1.61416 D4 -0.62752 0.00008 0.00000 -0.00179 -0.00208 -0.62959 D5 3.10500 -0.00009 0.00000 -0.02299 -0.02339 3.08161 D6 1.19727 -0.00010 0.00000 -0.03748 -0.03783 1.15944 D7 -1.74776 0.00021 0.00000 0.05110 0.05104 -1.69672 D8 1.98476 0.00004 0.00000 0.02991 0.02972 2.01448 D9 0.07702 0.00003 0.00000 0.01542 0.01529 0.09232 D10 -2.87283 0.00013 0.00000 0.04635 0.04638 -2.82646 D11 -0.31702 0.00007 0.00000 0.00930 0.00962 -0.30740 D12 0.62455 0.00019 0.00000 0.05790 0.05825 0.68279 D13 -3.10282 0.00013 0.00000 0.02085 0.02149 -3.08134 D14 1.74421 0.00010 0.00000 0.04341 0.04276 1.78698 D15 -1.98316 0.00004 0.00000 0.00636 0.00601 -1.97715 D16 -3.09572 -0.00017 0.00000 0.00761 0.00672 -3.08901 D17 1.11928 -0.00021 0.00000 -0.00019 -0.00006 1.11922 D18 1.64686 -0.00007 0.00000 0.01566 0.01609 1.66295 D19 3.09738 -0.00007 0.00000 -0.05662 -0.05635 3.04102 D20 -1.11685 -0.00042 0.00000 -0.06098 -0.06100 -1.17784 D21 -1.64628 0.00026 0.00000 -0.00597 -0.00607 -1.65235 D22 -0.95998 -0.00017 0.00000 -0.02415 -0.02460 -0.98458 D23 -3.10408 -0.00014 0.00000 -0.02252 -0.02274 -3.12682 D24 -3.10508 -0.00002 0.00000 -0.02742 -0.02767 -3.13275 D25 1.03401 0.00000 0.00000 -0.02579 -0.02581 1.00820 D26 -0.16206 0.00009 0.00000 -0.03881 -0.03909 -0.20115 D27 -2.17610 -0.00034 0.00000 -0.04057 -0.04064 -2.21674 D28 -2.86834 -0.00017 0.00000 0.00166 0.00165 -2.86669 D29 -0.31586 -0.00018 0.00000 -0.02991 -0.02975 -0.34561 D30 0.62695 -0.00002 0.00000 0.04686 0.04685 0.67380 D31 -3.10375 -0.00003 0.00000 0.01529 0.01545 -3.08830 D32 -1.58889 -0.00027 0.00000 0.03975 0.03993 -1.54897 D33 -1.16807 -0.00015 0.00000 0.04150 0.04121 -1.12686 D34 2.87209 -0.00009 0.00000 0.02138 0.02160 2.89370 D35 0.31801 0.00013 0.00000 0.03847 0.03842 0.35643 D36 1.19911 -0.00048 0.00000 -0.00651 -0.00647 1.19264 D37 1.61993 -0.00035 0.00000 -0.00475 -0.00519 1.61475 D38 -0.62309 -0.00029 0.00000 -0.02487 -0.02479 -0.64788 D39 3.10602 -0.00008 0.00000 -0.00778 -0.00798 3.09804 D40 -1.38510 -0.00018 0.00000 -0.03526 -0.03484 -1.41995 D41 -1.87282 -0.00022 0.00000 -0.03374 -0.03338 -1.90620 D42 2.31647 -0.00009 0.00000 -0.00502 -0.00483 2.31164 D43 1.82875 -0.00014 0.00000 -0.00350 -0.00337 1.82539 D44 -0.56071 0.00008 0.00000 0.03019 0.03069 -0.53002 D45 1.38473 0.00044 0.00000 0.02988 0.02963 1.41435 D46 -2.31500 0.00010 0.00000 0.01114 0.01096 -2.30404 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.134843 0.001800 NO RMS Displacement 0.032045 0.001200 NO Predicted change in Energy=-2.836857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.816286 -0.078409 -2.047316 2 1 0 1.446401 -0.069410 -3.057723 3 6 0 1.777647 -1.280613 -1.351101 4 6 0 1.893287 1.138717 -1.371875 5 1 0 2.348315 -1.390168 -0.446164 6 1 0 1.661822 -2.196593 -1.904439 7 1 0 2.516989 1.202098 -0.499343 8 1 0 1.864254 2.048823 -1.945674 9 6 0 0.098840 0.001718 0.327621 10 1 0 0.527349 -0.039508 1.313701 11 6 0 0.133999 1.216540 -0.349004 12 6 0 -0.019981 -1.182609 -0.387640 13 1 0 -0.503686 1.338213 -1.203473 14 1 0 0.276350 2.121088 0.216427 15 1 0 -0.648860 -1.185940 -1.260261 16 1 0 -0.004869 -2.116242 0.147472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076019 0.000000 3 C 1.389785 2.118796 0.000000 4 C 1.394111 2.121640 2.422180 0.000000 5 H 2.137160 3.062367 1.075442 2.731163 0.000000 6 H 2.128609 2.429275 1.076392 3.385482 1.802266 7 H 2.127653 3.050934 2.726897 1.074400 2.598292 8 H 2.130199 2.428613 3.383217 1.076281 3.782790 9 C 2.931956 3.644384 2.698309 2.720495 2.756125 10 H 3.599904 4.467091 3.194488 3.235169 2.870074 11 C 2.718685 3.273106 3.153022 2.036520 3.421631 12 C 2.710288 3.243275 2.041893 3.165101 2.378094 13 H 2.846253 3.036854 3.476279 2.411148 4.018891 14 H 3.511941 4.109423 4.035171 2.470272 4.130494 15 H 2.814787 2.977857 2.430052 3.446592 3.112478 16 H 3.505205 4.070502 2.474138 4.062778 2.533192 6 7 8 9 10 6 H 0.000000 7 H 3.775805 0.000000 8 H 4.250439 1.798577 0.000000 9 C 3.501082 2.823513 3.532024 0.000000 10 H 4.036889 2.964352 4.095359 1.075952 0.000000 11 C 4.050074 2.387772 2.497165 1.390988 2.120606 12 C 2.481392 3.483608 4.052155 1.388649 2.121512 13 H 4.204239 3.104643 2.581273 2.119789 3.049150 14 H 5.005994 2.525338 2.683532 2.129696 2.436224 15 H 2.603006 4.037861 4.153219 2.119188 3.053368 16 H 2.644741 4.217762 5.022215 2.128136 2.440527 11 12 13 14 15 11 C 0.000000 12 C 2.404395 0.000000 13 H 1.073110 2.693343 0.000000 14 H 1.076190 3.371517 1.799297 0.000000 15 H 2.686106 1.075625 2.528961 3.738055 0.000000 16 H 3.372419 1.076217 3.742610 4.247212 1.806073 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 1.443062 -0.070617 -0.260079 2 1 0 1.869970 -0.106110 -1.247149 3 6 0 0.926255 -1.247758 0.267888 4 6 0 1.044037 1.171288 0.231853 5 1 0 0.716793 -1.311935 1.320781 6 1 0 1.215533 -2.185309 -0.174759 7 1 0 0.896752 1.279941 1.290549 8 1 0 1.425146 2.059429 -0.241795 9 6 0 -1.436586 0.055228 0.276726 10 1 0 -1.804479 0.058987 1.287821 11 6 0 -0.935682 1.245598 -0.239960 12 6 0 -1.040241 -1.156279 -0.274190 13 1 0 -0.809474 1.322160 -1.302868 14 1 0 -1.214124 2.172761 0.230169 15 1 0 -0.896166 -1.205056 -1.339005 16 1 0 -1.405023 -2.069624 0.162823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6004022 3.9347268 2.4303252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7023581248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618406093 A.U. after 14 cycles Convg = 0.3030D-08 -V/T = 2.0019 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 -0.007322654 0.000781457 0.004187309 2 1 -0.000304534 -0.000349648 0.000049421 3 6 0.000835375 0.000062333 0.001279061 4 6 0.001607615 -0.002893375 0.003384153 5 1 0.000691843 0.000932039 -0.001854936 6 1 -0.000103704 0.000113322 0.000361631 7 1 -0.000348037 0.000017998 0.000481874 8 1 -0.001332260 0.000152224 0.000572006 9 6 0.009318785 -0.000494361 -0.004763365 10 1 -0.001077521 -0.000353255 0.000627350 11 6 -0.001186332 0.002565934 -0.001530524 12 6 -0.004399352 0.000351309 0.001007521 13 1 0.000516694 0.000580756 -0.001911198 14 1 0.000330514 0.000136052 -0.000404117 15 1 0.002253191 -0.001248896 -0.000485060 16 1 0.000520375 -0.000353890 -0.001001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318785 RMS 0.002324008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005169646 RMS 0.001393924 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 12 13 14 Eigenvalues --- -0.04490 -0.00233 0.00639 0.01090 0.01284 Eigenvalues --- 0.01486 0.01593 0.01663 0.01809 0.02021 Eigenvalues --- 0.02035 0.02170 0.02261 0.02635 0.03111 Eigenvalues --- 0.03834 0.04297 0.05683 0.05862 0.06623 Eigenvalues --- 0.07722 0.08321 0.08887 0.09755 0.10884 Eigenvalues --- 0.12503 0.14001 0.15527 0.25789 0.29243 Eigenvalues --- 0.33644 0.36074 0.38721 0.39001 0.39956 Eigenvalues --- 0.40119 0.40236 0.40280 0.40384 0.43442 Eigenvalues --- 0.43919 0.494441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 A35 R12 A13 1 0.38594 -0.28982 -0.21020 -0.20551 -0.19426 D41 R9 A7 D34 D6 1 -0.18937 0.18895 -0.17958 0.17445 -0.17050 RFO step: Lambda0=2.655318126D-04 Lambda=-2.33123093D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03572403 RMS(Int)= 0.00084101 Iteration 2 RMS(Cart)= 0.00077274 RMS(Int)= 0.00035023 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00035023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00006 0.00000 -0.00023 -0.00023 2.03315 R2 2.62631 -0.00273 0.00000 0.00642 0.00642 2.63273 R3 2.63449 -0.00021 0.00000 -0.00540 -0.00537 2.62911 R4 5.37864 -0.00165 0.00000 0.10299 0.10273 5.48137 R5 5.31918 -0.00192 0.00000 -0.01314 -0.01367 5.30551 R6 2.03229 -0.00209 0.00000 -0.00342 -0.00364 2.02865 R7 2.03409 -0.00027 0.00000 -0.00047 -0.00047 2.03361 R8 3.85862 -0.00206 0.00000 -0.05345 -0.05361 3.80501 R9 4.59213 0.00048 0.00000 0.04263 0.04250 4.63463 R10 2.03032 0.00019 0.00000 0.00023 0.00023 2.03055 R11 2.03388 -0.00014 0.00000 0.00086 0.00086 2.03474 R12 4.55641 -0.00258 0.00000 0.02892 0.02915 4.58556 R13 4.49395 0.00021 0.00000 -0.01283 -0.01235 4.48160 R14 2.03326 0.00016 0.00000 0.00094 0.00094 2.03420 R15 2.62859 0.00136 0.00000 -0.00002 0.00052 2.62911 R16 2.62417 -0.00036 0.00000 0.00477 0.00464 2.62880 R17 2.02788 -0.00025 0.00000 0.00941 0.01004 2.03793 R18 2.03370 -0.00005 0.00000 0.00097 0.00097 2.03467 R19 2.03264 -0.00090 0.00000 0.00044 0.00054 2.03317 R20 2.03376 -0.00018 0.00000 0.00001 0.00001 2.03377 A1 2.05792 -0.00011 0.00000 0.00257 0.00235 2.06027 A2 2.05628 0.00201 0.00000 0.01007 0.01031 2.06659 A3 1.56484 -0.00154 0.00000 0.03274 0.03307 1.59791 A4 1.53559 -0.00039 0.00000 -0.00527 -0.00537 1.53022 A5 2.11068 -0.00166 0.00000 -0.00582 -0.00610 2.10458 A6 1.83315 0.00316 0.00000 0.00925 0.00851 1.84166 A7 1.83011 -0.00036 0.00000 0.00021 0.00008 1.83019 A8 0.92615 0.00193 0.00000 0.01015 0.01040 0.93655 A9 2.08851 -0.00172 0.00000 -0.01165 -0.01159 2.07692 A10 2.07326 0.00119 0.00000 0.00969 0.01019 2.08345 A11 1.79193 -0.00128 0.00000 -0.01418 -0.01497 1.77695 A12 1.98556 0.00023 0.00000 -0.00311 -0.00355 1.98201 A13 2.09714 0.00143 0.00000 0.01571 0.01512 2.11226 A14 1.76061 0.00007 0.00000 0.00291 0.00290 1.76351 A15 1.51569 0.00003 0.00000 0.02298 0.02314 1.53884 A16 2.06807 0.00110 0.00000 0.00996 0.00994 2.07801 A17 2.06970 -0.00081 0.00000 -0.00323 -0.00300 2.06670 A18 1.98094 0.00007 0.00000 -0.00105 -0.00135 1.97959 A19 2.11239 0.00226 0.00000 -0.01611 -0.01709 2.09530 A20 1.51122 -0.00382 0.00000 -0.03519 -0.03483 1.47639 A21 2.05918 0.00000 0.00000 -0.00435 -0.00439 2.05479 A22 2.06400 -0.00126 0.00000 -0.00703 -0.00695 2.05705 A23 2.09031 0.00182 0.00000 0.01166 0.01165 2.10196 A24 2.06159 0.00107 0.00000 0.01937 0.02019 2.08178 A25 2.07354 0.00036 0.00000 -0.00592 -0.00636 2.06718 A26 1.98412 -0.00090 0.00000 -0.01094 -0.01118 1.97295 A27 1.78098 -0.00265 0.00000 -0.03153 -0.03215 1.74883 A28 1.75240 -0.00072 0.00000 -0.01855 -0.01875 1.73365 A29 1.57270 -0.00218 0.00000 -0.05358 -0.05339 1.51931 A30 2.16762 0.00107 0.00000 0.05578 0.05588 2.22351 A31 1.49326 -0.00003 0.00000 0.00043 0.00066 1.49392 A32 2.06069 0.00025 0.00000 0.00721 0.00714 2.06783 A33 2.07438 0.00173 0.00000 0.00231 0.00229 2.07666 A34 1.99204 -0.00097 0.00000 -0.01023 -0.01029 1.98176 A35 1.26115 -0.00347 0.00000 -0.05127 -0.05106 1.21009 A36 0.99499 -0.00517 0.00000 -0.02723 -0.02725 0.96773 A37 1.28031 -0.00209 0.00000 -0.02827 -0.02879 1.25152 D1 2.87999 -0.00090 0.00000 -0.00429 -0.00417 2.87581 D2 0.30800 -0.00040 0.00000 0.00632 0.00630 0.31431 D3 -1.61416 -0.00015 0.00000 0.00795 0.00838 -1.60578 D4 -0.62959 0.00027 0.00000 0.01857 0.01847 -0.61113 D5 3.08161 0.00077 0.00000 0.02918 0.02894 3.11055 D6 1.15944 0.00101 0.00000 0.03081 0.03102 1.19046 D7 -1.69672 -0.00095 0.00000 0.04059 0.04094 -1.65578 D8 2.01448 -0.00045 0.00000 0.05120 0.05141 2.06589 D9 0.09232 -0.00021 0.00000 0.05283 0.05349 0.14580 D10 -2.82646 -0.00070 0.00000 0.03078 0.03096 -2.79550 D11 -0.30740 -0.00006 0.00000 0.04003 0.04005 -0.26735 D12 0.68279 -0.00144 0.00000 0.00946 0.00987 0.69267 D13 -3.08134 -0.00079 0.00000 0.01871 0.01897 -3.06237 D14 1.78698 -0.00068 0.00000 0.03364 0.03395 1.82093 D15 -1.97715 -0.00004 0.00000 0.04289 0.04305 -1.93410 D16 -3.08901 0.00072 0.00000 -0.02628 -0.02585 -3.11485 D17 1.11922 0.00086 0.00000 -0.04021 -0.04027 1.07894 D18 1.66295 0.00000 0.00000 0.00469 0.00498 1.66792 D19 3.04102 0.00069 0.00000 -0.04555 -0.04542 2.99560 D20 -1.17784 0.00263 0.00000 -0.03655 -0.03620 -1.21405 D21 -1.65235 -0.00105 0.00000 -0.00110 -0.00084 -1.65319 D22 -0.98458 0.00142 0.00000 -0.05327 -0.05208 -1.03666 D23 -3.12682 0.00075 0.00000 -0.03766 -0.03749 3.11887 D24 -3.13275 0.00057 0.00000 -0.05967 -0.05870 3.09173 D25 1.00820 -0.00009 0.00000 -0.04406 -0.04411 0.96409 D26 -0.20115 -0.00016 0.00000 -0.08250 -0.08187 -0.28302 D27 -2.21674 0.00170 0.00000 -0.05525 -0.05571 -2.27245 D28 -2.86669 0.00078 0.00000 0.01197 0.01177 -2.85492 D29 -0.34561 0.00134 0.00000 0.01249 0.01242 -0.33319 D30 0.67380 -0.00045 0.00000 0.01290 0.01262 0.68642 D31 -3.08830 0.00012 0.00000 0.01342 0.01328 -3.07503 D32 -1.54897 0.00065 0.00000 0.06362 0.06373 -1.48523 D33 -1.12686 0.00008 0.00000 0.05054 0.05050 -1.07636 D34 2.89370 0.00019 0.00000 0.01662 0.01630 2.90999 D35 0.35643 -0.00124 0.00000 0.02130 0.02128 0.37771 D36 1.19264 0.00217 0.00000 0.06331 0.06346 1.25610 D37 1.61475 0.00160 0.00000 0.05023 0.05023 1.66498 D38 -0.64788 0.00170 0.00000 0.01631 0.01603 -0.63185 D39 3.09804 0.00027 0.00000 0.02099 0.02101 3.11904 D40 -1.41995 0.00120 0.00000 0.01233 0.01202 -1.40793 D41 -1.90620 0.00114 0.00000 0.00388 0.00377 -1.90243 D42 2.31164 0.00027 0.00000 0.01080 0.01050 2.32214 D43 1.82539 0.00021 0.00000 0.00236 0.00225 1.82764 D44 -0.53002 -0.00042 0.00000 0.02327 0.02389 -0.50613 D45 1.41435 -0.00250 0.00000 -0.00200 -0.00170 1.41266 D46 -2.30404 -0.00025 0.00000 -0.00260 -0.00258 -2.30662 Item Value Threshold Converged? Maximum Force 0.005170 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.113558 0.001800 NO RMS Displacement 0.035835 0.001200 NO Predicted change in Energy=-6.396568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.805905 -0.089127 -2.035846 2 1 0 1.455950 -0.103352 -3.053137 3 6 0 1.776096 -1.281656 -1.316167 4 6 0 1.874293 1.134058 -1.376480 5 1 0 2.337233 -1.353063 -0.403777 6 1 0 1.694062 -2.215346 -1.844915 7 1 0 2.502042 1.225092 -0.509160 8 1 0 1.820657 2.035725 -1.962556 9 6 0 0.121445 -0.007035 0.302174 10 1 0 0.585099 -0.072486 1.271446 11 6 0 0.140578 1.225598 -0.342708 12 6 0 -0.028019 -1.181857 -0.427633 13 1 0 -0.529015 1.398305 -1.170243 14 1 0 0.320251 2.109330 0.245528 15 1 0 -0.673860 -1.172634 -1.288090 16 1 0 -0.018574 -2.123846 0.092775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.393180 2.123195 0.000000 4 C 1.391267 2.125411 2.418461 0.000000 5 H 2.131547 3.059010 1.073513 2.710394 0.000000 6 H 2.137702 2.444794 1.076142 3.386801 1.798354 7 H 2.131326 3.054651 2.731675 1.074523 2.585567 8 H 2.126167 2.428585 3.380061 1.076738 3.765704 9 C 2.882791 3.612242 2.642264 2.681874 2.686983 10 H 3.525454 4.411502 3.094561 3.182653 2.741574 11 C 2.714505 3.292831 3.147834 2.020602 3.387996 12 C 2.672767 3.202906 2.013525 3.143654 2.371560 13 H 2.900616 3.120953 3.537940 2.426571 4.046341 14 H 3.499292 4.131217 4.007138 2.448899 4.059308 15 H 2.807555 2.965611 2.452541 3.438274 3.143445 16 H 3.464078 4.019127 2.432128 4.044205 2.527944 6 7 8 9 10 6 H 0.000000 7 H 3.778054 0.000000 8 H 4.254582 1.798269 0.000000 9 C 3.458288 2.800651 3.491302 0.000000 10 H 3.941238 2.920435 4.053385 1.076451 0.000000 11 C 4.063254 2.367324 2.470401 1.391266 2.118517 12 C 2.458119 3.493031 4.015772 1.391102 2.119785 13 H 4.296013 3.107144 2.560278 2.136841 3.060445 14 H 4.996011 2.472174 2.670631 2.126436 2.425484 15 H 2.646575 4.054896 4.119598 2.126046 3.057209 16 H 2.587690 4.234528 4.990911 2.131747 2.441673 11 12 13 14 15 11 C 0.000000 12 C 2.414845 0.000000 13 H 1.078423 2.731246 0.000000 14 H 1.076701 3.377329 1.797558 0.000000 15 H 2.703437 1.075910 2.577712 3.756531 0.000000 16 H 3.381383 1.076224 3.776416 4.249461 1.800275 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 1.427262 0.006154 -0.267181 2 1 0 1.868507 -0.025167 -1.247932 3 6 0 0.975611 -1.189896 0.286375 4 6 0 0.962841 1.227354 0.210948 5 1 0 0.764276 -1.229526 1.338134 6 1 0 1.325780 -2.123886 -0.117514 7 1 0 0.822374 1.354454 1.268641 8 1 0 1.277528 2.126917 -0.290174 9 6 0 -1.401490 -0.036228 0.286764 10 1 0 -1.722990 -0.076654 1.313288 11 6 0 -1.010819 1.198704 -0.221113 12 6 0 -0.950467 -1.214095 -0.300070 13 1 0 -0.941711 1.331789 -1.289060 14 1 0 -1.327960 2.088921 0.294853 15 1 0 -0.833072 -1.242385 -1.369182 16 1 0 -1.250352 -2.156419 0.124609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5761452 4.0321644 2.4682884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5336791379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618155354 A.U. after 13 cycles Convg = 0.4980D-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 -0.002375005 -0.001074747 0.001483880 2 1 -0.001161292 0.000146688 0.000636568 3 6 -0.002153130 0.001691711 -0.001994303 4 6 0.001951728 0.000046149 -0.000528445 5 1 0.001188234 -0.000023976 -0.000266014 6 1 0.000044848 0.000520271 -0.000806232 7 1 -0.000303435 -0.000713175 0.000170342 8 1 0.000130499 -0.000022283 0.000399149 9 6 0.001101392 0.001504396 -0.002247001 10 1 -0.001499420 -0.000185528 0.000512246 11 6 -0.003425083 0.000239080 0.000280039 12 6 -0.000723623 0.000349171 0.003472296 13 1 0.003614973 -0.002355235 0.000022608 14 1 0.000183191 -0.000196727 -0.000111065 15 1 0.003462509 -0.000098252 -0.001442080 16 1 -0.000036387 0.000172460 0.000418013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614973 RMS 0.001430144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002382257 RMS 0.000667105 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 13 14 15 Eigenvalues --- -0.04559 0.00125 0.00771 0.01089 0.01294 Eigenvalues --- 0.01486 0.01595 0.01656 0.01806 0.02021 Eigenvalues --- 0.02032 0.02171 0.02306 0.02634 0.03110 Eigenvalues --- 0.03867 0.04343 0.05655 0.05816 0.06625 Eigenvalues --- 0.08161 0.08490 0.08849 0.09877 0.11067 Eigenvalues --- 0.12526 0.14097 0.15676 0.25330 0.29138 Eigenvalues --- 0.33619 0.35835 0.38710 0.39001 0.39956 Eigenvalues --- 0.40118 0.40234 0.40280 0.40383 0.43327 Eigenvalues --- 0.43896 0.493871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 D41 A13 1 0.38963 -0.27159 -0.23216 -0.18760 -0.18412 D6 A35 A7 D40 D5 1 -0.17514 -0.17407 -0.16700 -0.16371 -0.15702 RFO step: Lambda0=2.012482498D-06 Lambda=-2.71650172D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.03242268 RMS(Int)= 0.00064655 Iteration 2 RMS(Cart)= 0.00059294 RMS(Int)= 0.00024088 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00023 0.00000 0.00017 0.00017 2.03331 R2 2.63273 -0.00229 0.00000 -0.00132 -0.00117 2.63156 R3 2.62911 -0.00024 0.00000 -0.00423 -0.00409 2.62503 R4 5.48137 -0.00191 0.00000 -0.13768 -0.13825 5.34312 R5 5.30551 -0.00155 0.00000 -0.00851 -0.00866 5.29685 R6 2.02865 0.00070 0.00000 -0.00157 -0.00147 2.02718 R7 2.03361 -0.00006 0.00000 -0.00023 -0.00023 2.03338 R8 3.80501 0.00052 0.00000 -0.01937 -0.01959 3.78542 R9 4.63463 -0.00134 0.00000 -0.05696 -0.05684 4.57780 R10 2.03055 -0.00010 0.00000 -0.00009 -0.00009 2.03047 R11 2.03474 -0.00024 0.00000 -0.00032 -0.00032 2.03442 R12 4.58556 0.00069 0.00000 -0.04133 -0.04095 4.54461 R13 4.48160 0.00057 0.00000 0.01096 0.01106 4.49266 R14 2.03420 -0.00017 0.00000 -0.00027 -0.00027 2.03393 R15 2.62911 -0.00146 0.00000 -0.00320 -0.00307 2.62604 R16 2.62880 -0.00065 0.00000 0.00106 0.00126 2.63006 R17 2.03793 -0.00238 0.00000 0.00004 0.00004 2.03796 R18 2.03467 -0.00019 0.00000 -0.00057 -0.00057 2.03410 R19 2.03317 0.00038 0.00000 -0.00134 -0.00130 2.03187 R20 2.03377 0.00005 0.00000 -0.00010 -0.00010 2.03367 A1 2.06027 -0.00008 0.00000 0.00139 0.00136 2.06163 A2 2.06659 0.00030 0.00000 -0.00184 -0.00171 2.06487 A3 1.59791 -0.00062 0.00000 -0.04278 -0.04292 1.55499 A4 1.53022 -0.00042 0.00000 -0.00305 -0.00274 1.52748 A5 2.10458 -0.00019 0.00000 0.00016 0.00000 2.10458 A6 1.84166 -0.00011 0.00000 0.01268 0.01258 1.85424 A7 1.83019 0.00043 0.00000 0.02313 0.02259 1.85278 A8 0.93655 -0.00027 0.00000 0.01304 0.01340 0.94995 A9 2.07692 -0.00003 0.00000 -0.00601 -0.00573 2.07119 A10 2.08345 -0.00029 0.00000 -0.00376 -0.00374 2.07971 A11 1.77695 0.00039 0.00000 0.00382 0.00322 1.78017 A12 1.98201 0.00011 0.00000 0.00257 0.00225 1.98427 A13 2.11226 0.00017 0.00000 0.02309 0.02260 2.13485 A14 1.76351 0.00015 0.00000 -0.00724 -0.00700 1.75651 A15 1.53884 -0.00021 0.00000 -0.03084 -0.03064 1.50820 A16 2.07801 0.00015 0.00000 0.00206 0.00176 2.07977 A17 2.06670 -0.00001 0.00000 0.00484 0.00522 2.07192 A18 1.97959 0.00004 0.00000 0.00331 0.00311 1.98270 A19 2.09530 0.00067 0.00000 0.01823 0.01779 2.11309 A20 1.47639 0.00015 0.00000 0.01417 0.01463 1.49102 A21 2.05479 0.00016 0.00000 0.00510 0.00498 2.05977 A22 2.05705 0.00018 0.00000 0.00041 0.00023 2.05728 A23 2.10196 -0.00020 0.00000 0.00383 0.00377 2.10573 A24 2.08178 0.00058 0.00000 -0.00583 -0.00575 2.07603 A25 2.06718 -0.00022 0.00000 0.00774 0.00775 2.07493 A26 1.97295 -0.00003 0.00000 0.00930 0.00911 1.98205 A27 1.74883 0.00081 0.00000 0.01298 0.01264 1.76147 A28 1.73365 0.00051 0.00000 0.00394 0.00396 1.73762 A29 1.51931 0.00106 0.00000 0.03038 0.03031 1.54962 A30 2.22351 -0.00113 0.00000 -0.02773 -0.02814 2.19536 A31 1.49392 0.00025 0.00000 -0.01151 -0.01130 1.48261 A32 2.06783 -0.00044 0.00000 0.00767 0.00778 2.07561 A33 2.07666 0.00013 0.00000 -0.00332 -0.00334 2.07333 A34 1.98176 0.00024 0.00000 -0.00103 -0.00111 1.98064 A35 1.21009 0.00124 0.00000 0.03799 0.03781 1.24790 A36 0.96773 0.00099 0.00000 0.01167 0.01157 0.97931 A37 1.25152 0.00052 0.00000 -0.00107 -0.00163 1.24989 D1 2.87581 0.00010 0.00000 -0.01780 -0.01768 2.85813 D2 0.31431 0.00046 0.00000 -0.00514 -0.00514 0.30917 D3 -1.60578 0.00014 0.00000 0.00276 0.00285 -1.60294 D4 -0.61113 0.00026 0.00000 -0.01910 -0.01917 -0.63030 D5 3.11055 0.00062 0.00000 -0.00645 -0.00663 3.10392 D6 1.19046 0.00030 0.00000 0.00145 0.00136 1.19182 D7 -1.65578 -0.00074 0.00000 -0.06087 -0.06103 -1.71681 D8 2.06589 -0.00037 0.00000 -0.04822 -0.04849 2.01741 D9 0.14580 -0.00069 0.00000 -0.04032 -0.04050 0.10531 D10 -2.79550 -0.00036 0.00000 -0.04684 -0.04679 -2.84229 D11 -0.26735 -0.00003 0.00000 -0.02802 -0.02790 -0.29524 D12 0.69267 -0.00044 0.00000 -0.04616 -0.04589 0.64677 D13 -3.06237 -0.00011 0.00000 -0.02734 -0.02700 -3.08937 D14 1.82093 -0.00021 0.00000 -0.05581 -0.05586 1.76507 D15 -1.93410 0.00012 0.00000 -0.03699 -0.03697 -1.97107 D16 -3.11485 -0.00043 0.00000 0.01798 0.01776 -3.09710 D17 1.07894 -0.00012 0.00000 0.02844 0.02838 1.10732 D18 1.66792 -0.00035 0.00000 -0.01088 -0.01068 1.65724 D19 2.99560 0.00083 0.00000 0.05190 0.05198 3.04758 D20 -1.21405 0.00107 0.00000 0.05143 0.05175 -1.16230 D21 -1.65319 0.00039 0.00000 -0.00022 -0.00007 -1.65326 D22 -1.03666 0.00095 0.00000 0.04435 0.04435 -0.99231 D23 3.11887 0.00040 0.00000 0.04267 0.04268 -3.12164 D24 3.09173 0.00106 0.00000 0.04977 0.04988 -3.14158 D25 0.96409 0.00051 0.00000 0.04808 0.04820 1.01228 D26 -0.28302 0.00097 0.00000 0.07225 0.07229 -0.21074 D27 -2.27245 0.00072 0.00000 0.05721 0.05666 -2.21578 D28 -2.85492 -0.00021 0.00000 -0.01655 -0.01650 -2.87142 D29 -0.33319 0.00033 0.00000 0.00599 0.00613 -0.32706 D30 0.68642 -0.00063 0.00000 -0.04231 -0.04221 0.64421 D31 -3.07503 -0.00009 0.00000 -0.01977 -0.01958 -3.09461 D32 -1.48523 -0.00132 0.00000 -0.05316 -0.05297 -1.53821 D33 -1.07636 -0.00102 0.00000 -0.04570 -0.04576 -1.12212 D34 2.90999 -0.00019 0.00000 -0.03595 -0.03593 2.87406 D35 0.37771 -0.00015 0.00000 -0.04142 -0.04142 0.33628 D36 1.25610 -0.00091 0.00000 -0.02632 -0.02624 1.22986 D37 1.66498 -0.00061 0.00000 -0.01886 -0.01903 1.64595 D38 -0.63185 0.00022 0.00000 -0.00911 -0.00920 -0.64105 D39 3.11904 0.00026 0.00000 -0.01457 -0.01469 3.10436 D40 -1.40793 0.00022 0.00000 0.01817 0.01829 -1.38964 D41 -1.90243 0.00043 0.00000 0.02157 0.02204 -1.88039 D42 2.32214 -0.00021 0.00000 -0.00306 -0.00309 2.31905 D43 1.82764 -0.00001 0.00000 0.00034 0.00066 1.82830 D44 -0.50613 0.00015 0.00000 -0.04015 -0.03922 -0.54535 D45 1.41266 0.00036 0.00000 -0.00988 -0.00982 1.40283 D46 -2.30662 0.00030 0.00000 -0.00568 -0.00557 -2.31220 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.094473 0.001800 NO RMS Displacement 0.032381 0.001200 NO Predicted change in Energy=-1.040151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791162 -0.078123 -2.032108 2 1 0 1.418653 -0.068995 -3.041510 3 6 0 1.762841 -1.282064 -1.332853 4 6 0 1.887372 1.130672 -1.354489 5 1 0 2.357727 -1.375754 -0.445105 6 1 0 1.652621 -2.202844 -1.878593 7 1 0 2.500574 1.190059 -0.474174 8 1 0 1.857711 2.045279 -1.921596 9 6 0 0.124442 0.005049 0.299748 10 1 0 0.560490 -0.041494 1.282672 11 6 0 0.137511 1.226413 -0.362974 12 6 0 -0.011751 -1.185152 -0.408692 13 1 0 -0.502611 1.362006 -1.220236 14 1 0 0.288242 2.126276 0.208130 15 1 0 -0.657619 -1.207851 -1.268016 16 1 0 0.016777 -2.115772 0.131007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.392563 2.123561 0.000000 4 C 1.389104 2.122484 2.416044 0.000000 5 H 2.126834 3.054637 1.072737 2.707469 0.000000 6 H 2.134759 2.441399 1.076019 3.382620 1.798928 7 H 2.130425 3.057284 2.719001 1.074476 2.569951 8 H 2.127317 2.432516 3.380359 1.076567 3.759456 9 C 2.867477 3.583918 2.646960 2.666730 2.729283 10 H 3.536052 4.408600 3.134587 3.176352 2.827636 11 C 2.687450 3.239439 3.142423 2.013526 3.421605 12 C 2.666737 3.197436 2.003158 3.140739 2.377411 13 H 2.827455 3.009329 3.483685 2.404904 4.034563 14 H 3.483792 4.081324 4.020678 2.447493 4.119915 15 H 2.802971 2.958577 2.422465 3.457332 3.130125 16 H 3.461144 4.027334 2.426251 4.030536 2.521820 6 7 8 9 10 6 H 0.000000 7 H 3.768714 0.000000 8 H 4.253288 1.799918 0.000000 9 C 3.457642 2.765719 3.478668 0.000000 10 H 3.982183 2.892604 4.037913 1.076310 0.000000 11 C 4.043818 2.365958 2.461490 1.389641 2.120059 12 C 2.442630 3.457989 4.027338 1.391767 2.120407 13 H 4.217418 3.099242 2.555365 2.131873 3.060154 14 H 4.995720 2.497289 2.646796 2.129513 2.434745 15 H 2.588440 4.044049 4.163761 2.130875 3.057808 16 H 2.592693 4.178996 4.991649 2.130246 2.434047 11 12 13 14 15 11 C 0.000000 12 C 2.416613 0.000000 13 H 1.078444 2.718007 0.000000 14 H 1.076398 3.381718 1.802717 0.000000 15 H 2.716059 1.075220 2.574970 3.766969 0.000000 16 H 3.380650 1.076170 3.767036 4.251424 1.798999 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 1.414514 -0.002900 -0.272001 2 1 0 1.834969 -0.018784 -1.262307 3 6 0 0.962856 -1.204104 0.268689 4 6 0 0.971826 1.211707 0.236298 5 1 0 0.790858 -1.260145 1.326063 6 1 0 1.293475 -2.131552 -0.165301 7 1 0 0.812124 1.309522 1.294327 8 1 0 1.302326 2.121145 -0.235599 9 6 0 -1.398781 -0.008750 0.282761 10 1 0 -1.753390 -0.026619 1.298820 11 6 0 -0.983945 1.209086 -0.242490 12 6 0 -0.964790 -1.207216 -0.276117 13 1 0 -0.867408 1.304436 -1.310370 14 1 0 -1.301649 2.118088 0.238563 15 1 0 -0.844693 -1.270231 -1.342749 16 1 0 -1.276693 -2.132799 0.175720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771929 4.0679056 2.4809718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9465572583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618960488 A.U. after 12 cycles Convg = 0.4762D-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 -0.000089477 -0.000212783 -0.000669574 2 1 -0.000655910 0.000155885 0.000465713 3 6 -0.002489297 0.001107917 -0.001666301 4 6 0.002450477 -0.000142717 -0.001014406 5 1 0.000765174 -0.000393442 0.000898181 6 1 0.000541320 0.000246806 -0.000666762 7 1 0.000452905 -0.000509985 -0.000512771 8 1 -0.000231399 -0.000092567 0.000355329 9 6 -0.001419866 0.001504804 0.000217311 10 1 -0.000604482 0.000085736 0.000075120 11 6 -0.004266341 -0.001161008 -0.000463309 12 6 0.001312410 -0.000035386 0.002020095 13 1 0.002599829 -0.000968187 0.001504322 14 1 0.000137922 -0.000270449 -0.000090667 15 1 0.002161908 0.000530194 -0.001026189 16 1 -0.000665170 0.000155182 0.000573906 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266341 RMS 0.001197467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002969982 RMS 0.000739093 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 12 13 14 15 16 Eigenvalues --- -0.05366 0.00436 0.00879 0.01093 0.01302 Eigenvalues --- 0.01500 0.01585 0.01665 0.01806 0.02022 Eigenvalues --- 0.02039 0.02173 0.02384 0.02654 0.03101 Eigenvalues --- 0.03883 0.04612 0.05686 0.05910 0.06707 Eigenvalues --- 0.08265 0.08907 0.09011 0.10073 0.11612 Eigenvalues --- 0.12694 0.14360 0.16674 0.25616 0.29457 Eigenvalues --- 0.33979 0.35995 0.38721 0.39002 0.39957 Eigenvalues --- 0.40119 0.40252 0.40282 0.40394 0.43468 Eigenvalues --- 0.43965 0.494931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 A36 R12 A13 D6 1 0.39360 -0.27215 -0.22582 -0.19602 -0.19149 D41 A7 A35 R9 D40 1 -0.18963 -0.18263 -0.18080 0.17281 -0.17066 RFO step: Lambda0=6.644563448D-05 Lambda=-8.23310171D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02727043 RMS(Int)= 0.00044352 Iteration 2 RMS(Cart)= 0.00041561 RMS(Int)= 0.00018739 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00021 0.00000 -0.00032 -0.00032 2.03300 R2 2.63156 -0.00049 0.00000 -0.00407 -0.00414 2.62742 R3 2.62503 -0.00076 0.00000 0.00010 0.00020 2.62523 R4 5.34312 -0.00066 0.00000 -0.08545 -0.08574 5.25737 R5 5.29685 -0.00069 0.00000 -0.04587 -0.04601 5.25084 R6 2.02718 0.00150 0.00000 0.00372 0.00351 2.03069 R7 2.03338 0.00007 0.00000 0.00022 0.00022 2.03360 R8 3.78542 0.00083 0.00000 0.03487 0.03493 3.82035 R9 4.57780 -0.00121 0.00000 -0.05617 -0.05645 4.52135 R10 2.03047 -0.00019 0.00000 -0.00034 -0.00034 2.03013 R11 2.03442 -0.00026 0.00000 -0.00121 -0.00121 2.03320 R12 4.54461 0.00205 0.00000 -0.01082 -0.01061 4.53400 R13 4.49266 0.00046 0.00000 0.02340 0.02374 4.51640 R14 2.03393 -0.00018 0.00000 -0.00090 -0.00090 2.03304 R15 2.62604 -0.00147 0.00000 0.00100 0.00110 2.62714 R16 2.63006 -0.00012 0.00000 -0.00450 -0.00450 2.62556 R17 2.03796 -0.00297 0.00000 -0.00907 -0.00895 2.02902 R18 2.03410 -0.00025 0.00000 -0.00062 -0.00062 2.03348 R19 2.03187 0.00055 0.00000 -0.00246 -0.00215 2.02973 R20 2.03367 0.00014 0.00000 -0.00015 -0.00015 2.03352 A1 2.06163 0.00010 0.00000 0.00246 0.00227 2.06390 A2 2.06487 -0.00006 0.00000 -0.00039 -0.00035 2.06452 A3 1.55499 -0.00009 0.00000 -0.04303 -0.04302 1.51197 A4 1.52748 -0.00019 0.00000 -0.01263 -0.01237 1.51511 A5 2.10458 -0.00005 0.00000 -0.00466 -0.00461 2.09997 A6 1.85424 -0.00102 0.00000 0.01273 0.01273 1.86697 A7 1.85278 0.00046 0.00000 0.01353 0.01325 1.86603 A8 0.94995 -0.00075 0.00000 0.00684 0.00709 0.95703 A9 2.07119 0.00052 0.00000 0.00590 0.00601 2.07720 A10 2.07971 -0.00049 0.00000 -0.00156 -0.00156 2.07815 A11 1.78017 0.00062 0.00000 -0.00232 -0.00274 1.77743 A12 1.98427 -0.00010 0.00000 0.00118 0.00110 1.98536 A13 2.13485 -0.00029 0.00000 0.00220 0.00179 2.13664 A14 1.75651 0.00013 0.00000 -0.00161 -0.00154 1.75497 A15 1.50820 -0.00005 0.00000 -0.01608 -0.01590 1.49230 A16 2.07977 -0.00027 0.00000 -0.00898 -0.00884 2.07093 A17 2.07192 0.00025 0.00000 0.00694 0.00697 2.07889 A18 1.98270 0.00004 0.00000 0.00329 0.00317 1.98586 A19 2.11309 0.00034 0.00000 0.04080 0.04033 2.15343 A20 1.49102 0.00075 0.00000 -0.00521 -0.00469 1.48632 A21 2.05977 0.00023 0.00000 0.00244 0.00242 2.06219 A22 2.05728 0.00062 0.00000 0.00629 0.00625 2.06353 A23 2.10573 -0.00088 0.00000 -0.00340 -0.00348 2.10225 A24 2.07603 0.00084 0.00000 0.00237 0.00273 2.07876 A25 2.07493 -0.00049 0.00000 0.00046 0.00039 2.07532 A26 1.98205 -0.00013 0.00000 0.00130 0.00107 1.98313 A27 1.76147 0.00148 0.00000 0.01627 0.01585 1.77732 A28 1.73762 0.00064 0.00000 0.02236 0.02211 1.75973 A29 1.54962 0.00157 0.00000 0.03081 0.03062 1.58024 A30 2.19536 -0.00103 0.00000 -0.05477 -0.05458 2.14079 A31 1.48261 0.00020 0.00000 0.01323 0.01326 1.49588 A32 2.07561 -0.00075 0.00000 -0.00034 -0.00047 2.07514 A33 2.07333 -0.00022 0.00000 0.00382 0.00362 2.07694 A34 1.98064 0.00051 0.00000 0.00350 0.00368 1.98432 A35 1.24790 0.00196 0.00000 0.02887 0.02870 1.27659 A36 0.97931 0.00230 0.00000 0.01050 0.01058 0.98989 A37 1.24989 0.00107 0.00000 0.03221 0.03195 1.28184 D1 2.85813 0.00048 0.00000 0.01814 0.01828 2.87641 D2 0.30917 0.00064 0.00000 0.00773 0.00775 0.31692 D3 -1.60294 0.00028 0.00000 0.01192 0.01211 -1.59083 D4 -0.63030 0.00044 0.00000 0.00978 0.00973 -0.62057 D5 3.10392 0.00060 0.00000 -0.00062 -0.00080 3.10312 D6 1.19182 0.00023 0.00000 0.00356 0.00356 1.19538 D7 -1.71681 -0.00019 0.00000 -0.02487 -0.02483 -1.74164 D8 2.01741 -0.00003 0.00000 -0.03527 -0.03535 1.98206 D9 0.10531 -0.00039 0.00000 -0.03109 -0.03100 0.07431 D10 -2.84229 0.00033 0.00000 -0.02033 -0.02020 -2.86249 D11 -0.29524 0.00037 0.00000 -0.01695 -0.01680 -0.31205 D12 0.64677 0.00035 0.00000 -0.01251 -0.01216 0.63462 D13 -3.08937 0.00038 0.00000 -0.00913 -0.00876 -3.09813 D14 1.76507 0.00031 0.00000 -0.01293 -0.01294 1.75213 D15 -1.97107 0.00035 0.00000 -0.00955 -0.00954 -1.98061 D16 -3.09710 -0.00077 0.00000 0.00282 0.00267 -3.09443 D17 1.10732 -0.00069 0.00000 0.01236 0.01249 1.11981 D18 1.65724 -0.00059 0.00000 -0.01252 -0.01258 1.64467 D19 3.04758 0.00045 0.00000 0.05092 0.05107 3.09865 D20 -1.16230 0.00038 0.00000 0.04812 0.04826 -1.11404 D21 -1.65326 0.00051 0.00000 0.00666 0.00676 -1.64650 D22 -0.99231 0.00045 0.00000 0.03477 0.03489 -0.95742 D23 -3.12164 0.00000 0.00000 0.01806 0.01779 -3.10385 D24 -3.14158 0.00071 0.00000 0.03791 0.03815 -3.10343 D25 1.01228 0.00026 0.00000 0.02121 0.02104 1.03332 D26 -0.21074 0.00083 0.00000 0.05262 0.05300 -0.15774 D27 -2.21578 0.00025 0.00000 0.04419 0.04402 -2.17176 D28 -2.87142 -0.00030 0.00000 0.00184 0.00184 -2.86958 D29 -0.32706 0.00006 0.00000 0.00970 0.00977 -0.31728 D30 0.64421 -0.00034 0.00000 -0.01539 -0.01527 0.62895 D31 -3.09461 0.00001 0.00000 -0.00753 -0.00733 -3.10194 D32 -1.53821 -0.00107 0.00000 -0.05038 -0.05022 -1.58843 D33 -1.12212 -0.00057 0.00000 -0.04368 -0.04371 -1.16583 D34 2.87406 -0.00009 0.00000 0.00178 0.00171 2.87577 D35 0.33628 0.00055 0.00000 -0.01175 -0.01175 0.32453 D36 1.22986 -0.00110 0.00000 -0.03397 -0.03390 1.19596 D37 1.64595 -0.00060 0.00000 -0.02727 -0.02739 1.61856 D38 -0.64105 -0.00012 0.00000 0.01820 0.01803 -0.62302 D39 3.10436 0.00052 0.00000 0.00467 0.00457 3.10893 D40 -1.38964 -0.00020 0.00000 -0.00004 0.00013 -1.38952 D41 -1.88039 0.00020 0.00000 0.00427 0.00453 -1.87586 D42 2.31905 -0.00039 0.00000 -0.00720 -0.00714 2.31190 D43 1.82830 0.00001 0.00000 -0.00289 -0.00274 1.82556 D44 -0.54535 0.00027 0.00000 -0.01556 -0.01548 -0.56083 D45 1.40283 0.00100 0.00000 -0.01743 -0.01753 1.38531 D46 -2.31220 0.00018 0.00000 -0.00439 -0.00467 -2.31687 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.075096 0.001800 NO RMS Displacement 0.027217 0.001200 NO Predicted change in Energy=-3.989432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783607 -0.070328 -2.036808 2 1 0 1.378914 -0.041592 -3.033190 3 6 0 1.767236 -1.281643 -1.354475 4 6 0 1.903080 1.125533 -1.339996 5 1 0 2.376059 -1.393323 -0.476057 6 1 0 1.637899 -2.193551 -1.911036 7 1 0 2.531669 1.153833 -0.469256 8 1 0 1.873011 2.053460 -1.883744 9 6 0 0.114968 0.013188 0.307696 10 1 0 0.522134 -0.010659 1.303221 11 6 0 0.129067 1.222457 -0.378003 12 6 0 -0.003134 -1.186563 -0.382986 13 1 0 -0.485417 1.334834 -1.251292 14 1 0 0.258718 2.134393 0.178318 15 1 0 -0.622733 -1.221971 -1.259628 16 1 0 0.019066 -2.110362 0.168447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.390370 2.122876 0.000000 4 C 1.389210 2.122224 2.411049 0.000000 5 H 2.130085 3.059477 1.074596 2.704576 0.000000 6 H 2.131931 2.440744 1.076134 3.378273 1.801225 7 H 2.124944 3.054773 2.701761 1.074296 2.551914 8 H 2.131172 2.440205 3.378494 1.075925 3.756987 9 C 2.878894 3.572405 2.677571 2.673863 2.775802 10 H 3.570807 4.420349 3.198285 3.191322 2.917984 11 C 2.675898 3.195302 3.147636 2.020383 3.449768 12 C 2.678349 3.200718 2.021644 3.145681 2.389974 13 H 2.782083 2.923258 3.454134 2.399290 4.028881 14 H 3.477480 4.037763 4.036630 2.454996 4.166068 15 H 2.778626 2.923252 2.392594 3.449198 3.104207 16 H 3.484034 4.047156 2.462147 4.036821 2.546556 6 7 8 9 10 6 H 0.000000 7 H 3.752670 0.000000 8 H 4.253602 1.801093 0.000000 9 C 3.480199 2.783014 3.472151 0.000000 10 H 4.042449 2.921634 4.030161 1.075836 0.000000 11 C 4.036815 2.405314 2.449319 1.390221 2.121695 12 C 2.458038 3.451105 4.033602 1.389385 2.121780 13 H 4.170520 3.122042 2.545310 2.130177 3.057948 14 H 4.999864 2.558741 2.620037 2.130003 2.436399 15 H 2.545339 4.027329 4.164938 2.127516 3.057155 16 H 2.636624 4.168310 4.998601 2.130270 2.439168 11 12 13 14 15 11 C 0.000000 12 C 2.412650 0.000000 13 H 1.073710 2.709981 0.000000 14 H 1.076071 3.378221 1.799115 0.000000 15 H 2.705124 1.074085 2.560504 3.756305 0.000000 16 H 3.379111 1.076092 3.760257 4.251526 1.800150 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 -1.412463 -0.007676 -0.280296 2 1 0 -1.800772 -0.011859 -1.283579 3 6 0 -0.983885 1.202046 0.254515 4 6 0 -0.970529 -1.208960 0.259626 5 1 0 -0.828292 1.277081 1.315136 6 1 0 -1.310401 2.120360 -0.201724 7 1 0 -0.828623 -1.274822 1.322469 8 1 0 -1.282328 -2.133143 -0.194558 9 6 0 1.411429 0.005708 0.279599 10 1 0 1.797562 0.004864 1.283753 11 6 0 0.982107 -1.201837 -0.259132 12 6 0 0.972541 1.210790 -0.254763 13 1 0 0.834172 -1.277237 -1.319926 14 1 0 1.308231 -2.120196 0.197145 15 1 0 0.819753 1.283222 -1.315456 16 1 0 1.295501 2.131310 0.199454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887317 4.0327698 2.4723406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7239900568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619283884 A.U. after 14 cycles Convg = 0.3238D-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 0.000024472 -0.001508545 0.000671159 2 1 -0.000061113 -0.000084538 0.000073709 3 6 0.000030402 0.000479256 -0.000507165 4 6 -0.000545034 0.000673989 -0.000665155 5 1 0.000149459 0.000302550 -0.000422112 6 1 -0.000034902 0.000156623 -0.000045563 7 1 -0.000915542 0.000245022 0.000693002 8 1 0.000469674 -0.000095742 -0.000360412 9 6 -0.000365629 0.000049617 -0.000929448 10 1 -0.000187425 -0.000016883 0.000032509 11 6 0.001456481 -0.000083529 0.001649897 12 6 -0.000584375 0.000252589 0.000487285 13 1 0.000157469 -0.000557384 -0.000651852 14 1 0.000001979 -0.000009351 0.000159327 15 1 -0.000095634 0.000192354 -0.000117649 16 1 0.000499719 0.000003973 -0.000067530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649897 RMS 0.000542228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001247176 RMS 0.000306455 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 11 12 13 14 15 16 17 Eigenvalues --- -0.04917 0.00509 0.00777 0.01130 0.01332 Eigenvalues --- 0.01544 0.01609 0.01699 0.01827 0.02003 Eigenvalues --- 0.02043 0.02165 0.02374 0.02718 0.03713 Eigenvalues --- 0.03944 0.05329 0.05712 0.06313 0.07168 Eigenvalues --- 0.08303 0.08935 0.09436 0.10140 0.11679 Eigenvalues --- 0.12898 0.14538 0.16912 0.26124 0.29536 Eigenvalues --- 0.34076 0.36588 0.38735 0.39006 0.39963 Eigenvalues --- 0.40120 0.40257 0.40289 0.40397 0.43756 Eigenvalues --- 0.44079 0.496781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 D6 A13 1 0.41160 -0.27574 -0.24912 -0.20344 -0.19681 A7 D41 D5 D40 D34 1 -0.19056 -0.18224 -0.17957 -0.16697 0.16424 RFO step: Lambda0=6.104165666D-07 Lambda=-8.97670666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477981 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 -0.00005 0.00000 0.00012 0.00012 2.03312 R2 2.62742 -0.00102 0.00000 -0.00246 -0.00247 2.62495 R3 2.62523 0.00045 0.00000 0.00142 0.00141 2.62664 R4 5.25737 -0.00010 0.00000 -0.01598 -0.01598 5.24139 R5 5.25084 -0.00025 0.00000 -0.00895 -0.00896 5.24188 R6 2.03069 -0.00021 0.00000 -0.00080 -0.00080 2.02990 R7 2.03360 -0.00010 0.00000 -0.00029 -0.00029 2.03331 R8 3.82035 0.00013 0.00000 0.00013 0.00013 3.82048 R9 4.52135 0.00008 0.00000 -0.00348 -0.00348 4.51787 R10 2.03013 0.00003 0.00000 -0.00003 -0.00003 2.03010 R11 2.03320 0.00009 0.00000 0.00020 0.00020 2.03340 R12 4.53400 -0.00074 0.00000 -0.01951 -0.01951 4.51450 R13 4.51640 0.00003 0.00000 0.00893 0.00893 4.52533 R14 2.03304 -0.00004 0.00000 0.00001 0.00001 2.03305 R15 2.62714 -0.00073 0.00000 -0.00125 -0.00123 2.62590 R16 2.62556 -0.00039 0.00000 -0.00068 -0.00068 2.62488 R17 2.02902 0.00125 0.00000 0.00122 0.00123 2.03025 R18 2.03348 0.00007 0.00000 -0.00013 -0.00013 2.03335 R19 2.02973 0.00008 0.00000 0.00008 0.00008 2.02981 R20 2.03352 -0.00003 0.00000 -0.00012 -0.00012 2.03340 A1 2.06390 -0.00014 0.00000 -0.00107 -0.00106 2.06284 A2 2.06452 -0.00032 0.00000 -0.00282 -0.00281 2.06171 A3 1.51197 0.00024 0.00000 0.00131 0.00131 1.51328 A4 1.51511 -0.00004 0.00000 -0.00288 -0.00288 1.51223 A5 2.09997 0.00044 0.00000 0.00374 0.00374 2.10370 A6 1.86697 -0.00008 0.00000 0.00007 0.00008 1.86705 A7 1.86603 -0.00006 0.00000 0.00157 0.00155 1.86758 A8 0.95703 -0.00015 0.00000 0.00019 0.00019 0.95723 A9 2.07720 -0.00020 0.00000 -0.00214 -0.00215 2.07505 A10 2.07815 -0.00011 0.00000 -0.00098 -0.00098 2.07717 A11 1.77743 0.00008 0.00000 -0.00075 -0.00076 1.77667 A12 1.98536 0.00021 0.00000 0.00149 0.00149 1.98685 A13 2.13664 0.00004 0.00000 0.00618 0.00619 2.14282 A14 1.75497 0.00008 0.00000 -0.00147 -0.00147 1.75350 A15 1.49230 0.00003 0.00000 -0.00130 -0.00130 1.49100 A16 2.07093 0.00029 0.00000 0.00315 0.00314 2.07408 A17 2.07889 -0.00013 0.00000 -0.00160 -0.00161 2.07728 A18 1.98586 -0.00001 0.00000 0.00051 0.00052 1.98639 A19 2.15343 -0.00094 0.00000 -0.01151 -0.01150 2.14192 A20 1.48632 0.00050 0.00000 0.00750 0.00752 1.49384 A21 2.06219 -0.00022 0.00000 0.00087 0.00086 2.06305 A22 2.06353 -0.00009 0.00000 -0.00048 -0.00049 2.06304 A23 2.10225 0.00030 0.00000 0.00061 0.00062 2.10287 A24 2.07876 -0.00074 0.00000 -0.00637 -0.00638 2.07238 A25 2.07532 0.00019 0.00000 0.00222 0.00221 2.07753 A26 1.98313 0.00048 0.00000 0.00452 0.00453 1.98766 A27 1.77732 -0.00009 0.00000 -0.00006 -0.00006 1.77726 A28 1.75973 -0.00006 0.00000 -0.00315 -0.00315 1.75657 A29 1.58024 -0.00021 0.00000 -0.00124 -0.00123 1.57901 A30 2.14079 -0.00008 0.00000 -0.00333 -0.00333 2.13746 A31 1.49588 0.00004 0.00000 -0.00103 -0.00104 1.49484 A32 2.07514 0.00026 0.00000 0.00154 0.00153 2.07667 A33 2.07694 -0.00013 0.00000 -0.00049 -0.00049 2.07645 A34 1.98432 -0.00002 0.00000 0.00196 0.00195 1.98628 A35 1.27659 0.00009 0.00000 0.00677 0.00678 1.28338 A36 0.98989 0.00018 0.00000 0.00714 0.00716 0.99704 A37 1.28184 -0.00010 0.00000 0.00260 0.00259 1.28443 D1 2.87641 -0.00017 0.00000 -0.00331 -0.00331 2.87310 D2 0.31692 -0.00006 0.00000 -0.00075 -0.00076 0.31616 D3 -1.59083 -0.00017 0.00000 0.00194 0.00194 -1.58889 D4 -0.62057 -0.00029 0.00000 -0.00434 -0.00435 -0.62492 D5 3.10312 -0.00017 0.00000 -0.00179 -0.00179 3.10133 D6 1.19538 -0.00028 0.00000 0.00091 0.00091 1.19628 D7 -1.74164 0.00002 0.00000 -0.00209 -0.00209 -1.74373 D8 1.98206 0.00013 0.00000 0.00046 0.00047 1.98252 D9 0.07431 0.00002 0.00000 0.00316 0.00317 0.07747 D10 -2.86249 -0.00051 0.00000 -0.01011 -0.01011 -2.87260 D11 -0.31205 -0.00024 0.00000 -0.00620 -0.00620 -0.31825 D12 0.63462 -0.00043 0.00000 -0.00943 -0.00943 0.62519 D13 -3.09813 -0.00016 0.00000 -0.00552 -0.00551 -3.10364 D14 1.75213 -0.00031 0.00000 -0.00656 -0.00656 1.74557 D15 -1.98061 -0.00004 0.00000 -0.00265 -0.00265 -1.98326 D16 -3.09443 0.00014 0.00000 -0.00115 -0.00115 -3.09558 D17 1.11981 0.00021 0.00000 -0.00045 -0.00046 1.11935 D18 1.64467 0.00035 0.00000 0.00330 0.00330 1.64797 D19 3.09865 -0.00013 0.00000 -0.00100 -0.00100 3.09765 D20 -1.11404 -0.00049 0.00000 -0.00471 -0.00471 -1.11875 D21 -1.64650 0.00020 0.00000 0.00262 0.00262 -1.64388 D22 -0.95742 -0.00020 0.00000 -0.00382 -0.00381 -0.96123 D23 -3.10385 0.00000 0.00000 -0.00209 -0.00209 -3.10594 D24 -3.10343 -0.00014 0.00000 -0.00194 -0.00194 -3.10537 D25 1.03332 0.00006 0.00000 -0.00021 -0.00021 1.03311 D26 -0.15774 -0.00038 0.00000 -0.00076 -0.00078 -0.15851 D27 -2.17176 -0.00051 0.00000 -0.00403 -0.00400 -2.17576 D28 -2.86958 -0.00016 0.00000 -0.00042 -0.00041 -2.86999 D29 -0.31728 -0.00011 0.00000 0.00175 0.00175 -0.31554 D30 0.62895 -0.00007 0.00000 -0.00343 -0.00344 0.62551 D31 -3.10194 -0.00003 0.00000 -0.00126 -0.00128 -3.10322 D32 -1.58843 -0.00009 0.00000 -0.00584 -0.00584 -1.59427 D33 -1.16583 -0.00021 0.00000 -0.00807 -0.00807 -1.17390 D34 2.87577 -0.00008 0.00000 -0.00379 -0.00379 2.87198 D35 0.32453 -0.00028 0.00000 -0.00992 -0.00992 0.31461 D36 1.19596 -0.00020 0.00000 -0.00255 -0.00255 1.19342 D37 1.61856 -0.00032 0.00000 -0.00478 -0.00478 1.61379 D38 -0.62302 -0.00018 0.00000 -0.00050 -0.00050 -0.62352 D39 3.10893 -0.00039 0.00000 -0.00663 -0.00663 3.10230 D40 -1.38952 0.00013 0.00000 0.00227 0.00225 -1.38727 D41 -1.87586 -0.00005 0.00000 0.00090 0.00088 -1.87498 D42 2.31190 0.00015 0.00000 0.00071 0.00071 2.31261 D43 1.82556 -0.00003 0.00000 -0.00066 -0.00067 1.82490 D44 -0.56083 0.00025 0.00000 0.00288 0.00287 -0.55796 D45 1.38531 0.00011 0.00000 -0.00035 -0.00036 1.38495 D46 -2.31687 0.00026 0.00000 0.00468 0.00469 -2.31218 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.020057 0.001800 NO RMS Displacement 0.004777 0.001200 NO Predicted change in Energy=-4.466116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782887 -0.071882 -2.035825 2 1 0 1.377256 -0.045166 -3.031950 3 6 0 1.766979 -1.281434 -1.353017 4 6 0 1.901475 1.127939 -1.344201 5 1 0 2.379256 -1.391132 -0.477270 6 1 0 1.636516 -2.193113 -1.909396 7 1 0 2.522311 1.161811 -0.468134 8 1 0 1.875651 2.052333 -1.894358 9 6 0 0.114059 0.012113 0.309111 10 1 0 0.514650 -0.015574 1.307210 11 6 0 0.134131 1.222432 -0.373254 12 6 0 -0.004795 -1.185741 -0.384010 13 1 0 -0.476968 1.331249 -1.250161 14 1 0 0.262962 2.133931 0.183843 15 1 0 -0.621276 -1.219543 -1.262964 16 1 0 0.019049 -2.110517 0.165587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075879 0.000000 3 C 1.389062 2.121098 0.000000 4 C 1.389956 2.121197 2.413140 0.000000 5 H 2.127245 3.056472 1.074175 2.706578 0.000000 6 H 2.130030 2.437421 1.075982 3.379206 1.801616 7 H 2.127534 3.056321 2.706102 1.074281 2.556964 8 H 2.130941 2.437625 3.379180 1.076031 3.757554 9 C 2.879370 3.572344 2.677327 2.678314 2.778239 10 H 3.575958 4.424169 3.201177 3.203262 2.924600 11 C 2.675405 3.197004 3.145707 2.018706 3.447046 12 C 2.676749 3.197275 2.021711 3.147848 2.394700 13 H 2.773624 2.916751 3.445575 2.388969 4.020788 14 H 3.478895 4.041217 4.035929 2.455945 4.164354 15 H 2.773885 2.915922 2.390753 3.446962 3.106437 16 H 3.480427 4.041614 2.459430 4.038637 2.549776 6 7 8 9 10 6 H 0.000000 7 H 3.757310 0.000000 8 H 4.252202 1.801475 0.000000 9 C 3.478889 2.779495 3.481520 0.000000 10 H 4.043119 2.927249 4.047048 1.075844 0.000000 11 C 4.035200 2.390833 2.456702 1.389568 2.121653 12 C 2.456726 3.450267 4.037617 1.389027 2.121164 13 H 4.162035 3.104183 2.543574 2.126208 3.055713 14 H 4.999160 2.544553 2.631794 2.130722 2.438374 15 H 2.542309 4.023026 4.163949 2.128172 3.057068 16 H 2.632219 4.168459 5.001966 2.129597 2.436741 11 12 13 14 15 11 C 0.000000 12 C 2.412201 0.000000 13 H 1.074360 2.703405 0.000000 14 H 1.076003 3.378515 1.802265 0.000000 15 H 2.706560 1.074128 2.554903 3.757780 0.000000 16 H 3.378186 1.076028 3.754481 4.251489 1.801279 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 -1.412050 -0.016045 0.277564 2 1 0 -1.801482 -0.020986 1.280477 3 6 0 -0.963835 -1.216656 -0.258282 4 6 0 -0.990462 1.196336 -0.255704 5 1 0 -0.809376 -1.286025 -1.319028 6 1 0 -1.276086 -2.140204 0.197013 7 1 0 -0.838126 1.270776 -1.316520 8 1 0 -1.324902 2.111716 0.200445 9 6 0 1.413221 0.015142 -0.277090 10 1 0 1.807643 0.018894 -1.278018 11 6 0 0.962310 1.216728 0.255611 12 6 0 0.990851 -1.195304 0.257531 13 1 0 0.806175 1.285259 1.316353 14 1 0 1.276234 2.140025 -0.199094 15 1 0 0.833371 -1.269499 1.317459 16 1 0 1.326334 -2.111168 -0.196869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901486 4.0338948 2.4713831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7533790805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320109 A.U. after 13 cycles Convg = 0.6802D-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 -0.000031073 0.000079549 0.000092561 2 1 0.000080319 -0.000070124 -0.000039223 3 6 0.000278406 0.000190870 -0.000363869 4 6 -0.000190222 -0.000412898 0.000406465 5 1 -0.000088731 0.000006532 0.000093755 6 1 0.000043007 0.000003843 -0.000010667 7 1 0.000107536 0.000013330 -0.000062369 8 1 -0.000056828 -0.000058985 -0.000002733 9 6 0.000134339 -0.000142403 -0.000063146 10 1 0.000015067 -0.000039886 -0.000012880 11 6 0.000048323 0.000052758 -0.000580706 12 6 -0.000122208 0.000036268 0.000421352 13 1 -0.000090179 0.000251839 0.000176100 14 1 -0.000096538 -0.000016952 -0.000023602 15 1 -0.000122565 0.000139118 0.000044136 16 1 0.000091348 -0.000032859 -0.000075174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580706 RMS 0.000172758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328700 RMS 0.000104837 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 16 17 18 Eigenvalues --- -0.05648 0.00578 0.00827 0.01049 0.01327 Eigenvalues --- 0.01522 0.01619 0.01644 0.01801 0.02015 Eigenvalues --- 0.02096 0.02219 0.02352 0.02659 0.03663 Eigenvalues --- 0.04001 0.05409 0.05711 0.06361 0.07268 Eigenvalues --- 0.08312 0.08943 0.09787 0.10194 0.11702 Eigenvalues --- 0.13350 0.14832 0.17453 0.26163 0.29560 Eigenvalues --- 0.34081 0.36696 0.38746 0.39014 0.39971 Eigenvalues --- 0.40120 0.40260 0.40294 0.40401 0.43921 Eigenvalues --- 0.44151 0.497841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 A7 A13 1 0.44554 -0.33604 -0.20926 -0.18612 -0.18505 D6 D5 R9 D41 D40 1 -0.18284 -0.17845 0.17647 -0.16936 -0.15284 RFO step: Lambda0=3.973784260D-06 Lambda=-9.11185484D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191690 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00006 -0.00006 2.03306 R2 2.62495 -0.00033 0.00000 -0.00030 -0.00030 2.62464 R3 2.62664 -0.00021 0.00000 -0.00105 -0.00105 2.62559 R4 5.24139 0.00006 0.00000 0.00824 0.00824 5.24963 R5 5.24188 -0.00003 0.00000 0.00462 0.00462 5.24650 R6 2.02990 0.00001 0.00000 -0.00005 -0.00005 2.02985 R7 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R8 3.82048 0.00008 0.00000 -0.00399 -0.00399 3.81649 R9 4.51787 0.00017 0.00000 0.00338 0.00338 4.52125 R10 2.03010 0.00001 0.00000 -0.00001 -0.00001 2.03009 R11 2.03340 -0.00005 0.00000 -0.00002 -0.00002 2.03338 R12 4.51450 -0.00008 0.00000 0.00566 0.00567 4.52016 R13 4.52533 -0.00004 0.00000 -0.00568 -0.00567 4.51965 R14 2.03305 -0.00001 0.00000 0.00002 0.00002 2.03307 R15 2.62590 0.00021 0.00000 -0.00017 -0.00017 2.62574 R16 2.62488 -0.00017 0.00000 0.00043 0.00043 2.62531 R17 2.03025 -0.00028 0.00000 0.00015 0.00015 2.03039 R18 2.03335 -0.00004 0.00000 0.00007 0.00007 2.03342 R19 2.02981 0.00003 0.00000 0.00051 0.00051 2.03032 R20 2.03340 -0.00001 0.00000 -0.00007 -0.00007 2.03333 A1 2.06284 0.00003 0.00000 -0.00010 -0.00010 2.06274 A2 2.06171 0.00019 0.00000 0.00127 0.00127 2.06298 A3 1.51328 -0.00006 0.00000 0.00197 0.00197 1.51525 A4 1.51223 0.00005 0.00000 0.00230 0.00230 1.51453 A5 2.10370 -0.00022 0.00000 -0.00063 -0.00063 2.10307 A6 1.86705 0.00015 0.00000 0.00030 0.00029 1.86734 A7 1.86758 -0.00019 0.00000 -0.00113 -0.00113 1.86645 A8 0.95723 0.00003 0.00000 0.00012 0.00011 0.95734 A9 2.07505 0.00000 0.00000 -0.00042 -0.00042 2.07463 A10 2.07717 0.00004 0.00000 -0.00019 -0.00019 2.07698 A11 1.77667 -0.00001 0.00000 0.00075 0.00075 1.77742 A12 1.98685 -0.00002 0.00000 0.00002 0.00002 1.98687 A13 2.14282 -0.00008 0.00000 -0.00162 -0.00162 2.14120 A14 1.75350 0.00006 0.00000 0.00149 0.00149 1.75499 A15 1.49100 0.00008 0.00000 0.00194 0.00194 1.49294 A16 2.07408 0.00007 0.00000 0.00079 0.00079 2.07486 A17 2.07728 -0.00016 0.00000 -0.00060 -0.00060 2.07668 A18 1.98639 0.00003 0.00000 0.00007 0.00007 1.98646 A19 2.14192 0.00019 0.00000 -0.00038 -0.00038 2.14154 A20 1.49384 -0.00027 0.00000 -0.00225 -0.00225 1.49160 A21 2.06305 0.00006 0.00000 -0.00062 -0.00062 2.06243 A22 2.06304 -0.00005 0.00000 -0.00062 -0.00062 2.06242 A23 2.10287 -0.00001 0.00000 0.00103 0.00103 2.10391 A24 2.07238 0.00020 0.00000 0.00371 0.00370 2.07609 A25 2.07753 -0.00005 0.00000 -0.00120 -0.00120 2.07633 A26 1.98766 -0.00016 0.00000 -0.00193 -0.00193 1.98573 A27 1.77726 -0.00008 0.00000 0.00124 0.00124 1.77850 A28 1.75657 -0.00004 0.00000 -0.00215 -0.00215 1.75442 A29 1.57901 -0.00004 0.00000 0.00106 0.00106 1.58007 A30 2.13746 0.00006 0.00000 0.00463 0.00464 2.14209 A31 1.49484 -0.00004 0.00000 -0.00254 -0.00254 1.49230 A32 2.07667 -0.00011 0.00000 -0.00278 -0.00279 2.07389 A33 2.07645 0.00013 0.00000 0.00047 0.00047 2.07692 A34 1.98628 0.00002 0.00000 0.00065 0.00065 1.98692 A35 1.28338 -0.00021 0.00000 -0.00098 -0.00098 1.28240 A36 0.99704 -0.00033 0.00000 0.00036 0.00035 0.99740 A37 1.28443 -0.00007 0.00000 -0.00322 -0.00322 1.28121 D1 2.87310 0.00000 0.00000 -0.00158 -0.00158 2.87152 D2 0.31616 -0.00003 0.00000 -0.00049 -0.00049 0.31567 D3 -1.58889 -0.00010 0.00000 -0.00272 -0.00272 -1.59161 D4 -0.62492 0.00003 0.00000 0.00036 0.00036 -0.62456 D5 3.10133 0.00000 0.00000 0.00145 0.00144 3.10278 D6 1.19628 -0.00007 0.00000 -0.00078 -0.00078 1.19550 D7 -1.74373 0.00002 0.00000 0.00090 0.00090 -1.74283 D8 1.98252 0.00000 0.00000 0.00198 0.00198 1.98450 D9 0.07747 -0.00008 0.00000 -0.00025 -0.00024 0.07723 D10 -2.87260 0.00004 0.00000 0.00235 0.00235 -2.87025 D11 -0.31825 -0.00005 0.00000 0.00284 0.00284 -0.31540 D12 0.62519 0.00004 0.00000 0.00068 0.00068 0.62587 D13 -3.10364 -0.00005 0.00000 0.00118 0.00118 -3.10247 D14 1.74557 0.00001 0.00000 -0.00020 -0.00020 1.74537 D15 -1.98326 -0.00007 0.00000 0.00029 0.00030 -1.98297 D16 -3.09558 0.00004 0.00000 -0.00195 -0.00195 -3.09754 D17 1.11935 0.00002 0.00000 -0.00250 -0.00250 1.11685 D18 1.64797 -0.00007 0.00000 -0.00338 -0.00338 1.64459 D19 3.09765 -0.00003 0.00000 -0.00368 -0.00368 3.09397 D20 -1.11875 0.00017 0.00000 -0.00174 -0.00173 -1.12049 D21 -1.64388 -0.00015 0.00000 -0.00289 -0.00289 -1.64677 D22 -0.96123 0.00013 0.00000 0.00120 0.00120 -0.96002 D23 -3.10594 0.00003 0.00000 0.00105 0.00105 -3.10489 D24 -3.10537 0.00007 0.00000 0.00059 0.00059 -3.10477 D25 1.03311 -0.00002 0.00000 0.00044 0.00044 1.03355 D26 -0.15851 0.00001 0.00000 -0.00367 -0.00367 -0.16218 D27 -2.17576 0.00011 0.00000 -0.00215 -0.00216 -2.17792 D28 -2.86999 0.00006 0.00000 -0.00147 -0.00148 -2.87147 D29 -0.31554 0.00000 0.00000 -0.00105 -0.00105 -0.31659 D30 0.62551 0.00006 0.00000 -0.00071 -0.00071 0.62480 D31 -3.10322 0.00000 0.00000 -0.00028 -0.00028 -3.10351 D32 -1.59427 0.00002 0.00000 0.00207 0.00207 -1.59220 D33 -1.17390 0.00005 0.00000 0.00280 0.00279 -1.17111 D34 2.87198 0.00006 0.00000 -0.00240 -0.00240 2.86958 D35 0.31461 -0.00003 0.00000 0.00046 0.00046 0.31507 D36 1.19342 0.00004 0.00000 0.00130 0.00130 1.19472 D37 1.61379 0.00007 0.00000 0.00203 0.00203 1.61581 D38 -0.62352 0.00008 0.00000 -0.00316 -0.00316 -0.62669 D39 3.10230 -0.00001 0.00000 -0.00030 -0.00031 3.10199 D40 -1.38727 -0.00002 0.00000 0.00241 0.00240 -1.38486 D41 -1.87498 0.00006 0.00000 0.00292 0.00292 -1.87206 D42 2.31261 0.00001 0.00000 0.00189 0.00189 2.31450 D43 1.82490 0.00009 0.00000 0.00240 0.00240 1.82730 D44 -0.55796 0.00006 0.00000 0.00028 0.00027 -0.55769 D45 1.38495 -0.00005 0.00000 0.00321 0.00320 1.38816 D46 -2.31218 0.00007 0.00000 0.00051 0.00051 -2.31167 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.007992 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-2.569455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783312 -0.072564 -2.036058 2 1 0 1.379948 -0.046224 -3.033079 3 6 0 1.766241 -1.281887 -1.353202 4 6 0 1.902208 1.126343 -1.344013 5 1 0 2.377798 -1.391326 -0.476950 6 1 0 1.636887 -2.193552 -1.909884 7 1 0 2.522819 1.160323 -0.467797 8 1 0 1.876182 2.050737 -1.894134 9 6 0 0.114174 0.012633 0.308385 10 1 0 0.516527 -0.014703 1.305798 11 6 0 0.131573 1.223461 -0.372969 12 6 0 -0.003255 -1.185775 -0.384477 13 1 0 -0.478747 1.335478 -1.250112 14 1 0 0.259177 2.134093 0.185897 15 1 0 -0.623688 -1.218708 -1.261008 16 1 0 0.022988 -2.110624 0.164814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.388902 2.120866 0.000000 4 C 1.389403 2.121465 2.412083 0.000000 5 H 2.126820 3.055945 1.074148 2.704929 0.000000 6 H 2.129777 2.436925 1.075992 3.378211 1.801614 7 H 2.127516 3.056564 2.705687 1.074275 2.555784 8 H 2.130064 2.437352 3.378029 1.076018 3.756039 9 C 2.879182 3.573657 2.676934 2.677281 2.777021 10 H 3.574366 4.424064 3.199660 3.200562 2.921920 11 C 2.678392 3.201050 3.147978 2.021758 3.448688 12 C 2.675590 3.197956 2.019600 3.146012 2.391697 13 H 2.777985 2.922810 3.449812 2.391967 4.024064 14 H 3.482729 4.046197 4.038439 2.460840 4.166114 15 H 2.776328 2.920532 2.392541 3.447652 3.107001 16 H 3.477969 4.040991 2.455628 4.035590 2.544481 6 7 8 9 10 6 H 0.000000 7 H 3.756723 0.000000 8 H 4.251058 1.801503 0.000000 9 C 3.479457 2.778709 3.479889 0.000000 10 H 4.042672 2.924301 4.044041 1.075857 0.000000 11 C 4.037828 2.393958 2.458045 1.389479 2.121202 12 C 2.456124 3.448503 4.035636 1.389254 2.120993 13 H 4.167164 3.106782 2.544022 2.128471 3.057161 14 H 5.001889 2.549435 2.635940 2.129935 2.436746 15 H 2.545890 4.023615 4.164068 2.126884 3.055849 16 H 2.629813 4.165148 4.999052 2.130058 2.436866 11 12 13 14 15 11 C 0.000000 12 C 2.413034 0.000000 13 H 1.074438 2.707791 0.000000 14 H 1.076041 3.378716 1.801233 0.000000 15 H 2.706146 1.074397 2.558318 3.756895 0.000000 16 H 3.378924 1.075990 3.758906 4.251336 1.801852 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 -1.412415 0.013856 0.277799 2 1 0 -1.803778 0.017481 1.279932 3 6 0 -0.989368 -1.196176 -0.256898 4 6 0 -0.965087 1.215785 -0.256714 5 1 0 -0.835936 -1.269097 -1.317528 6 1 0 -1.322206 -2.112527 0.198381 7 1 0 -0.811304 1.286569 -1.317566 8 1 0 -1.279477 2.138316 0.199258 9 6 0 1.412616 -0.014637 -0.277246 10 1 0 1.804934 -0.019322 -1.279011 11 6 0 0.990436 1.196913 0.256198 12 6 0 0.963688 -1.215972 0.256875 13 1 0 0.835620 1.272488 1.316735 14 1 0 1.325994 2.112116 -0.199510 15 1 0 0.809609 -1.285698 1.317878 16 1 0 1.277328 -2.138941 -0.198660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902857 4.0329187 2.4711275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7454286078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320690 A.U. after 11 cycles Convg = 0.9261D-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 -0.000012647 0.000621582 -0.000035109 2 1 0.000000747 0.000033007 -0.000001481 3 6 -0.000188682 -0.000299853 0.000186586 4 6 0.000125070 -0.000039628 -0.000203616 5 1 0.000054574 -0.000048278 0.000046989 6 1 0.000038871 -0.000019260 0.000024379 7 1 -0.000091459 -0.000019792 0.000026223 8 1 -0.000005336 0.000005455 0.000034664 9 6 0.000093054 0.000331410 -0.000036319 10 1 -0.000000748 0.000040074 0.000010403 11 6 -0.000165539 -0.000292203 0.000021735 12 6 -0.000094762 -0.000054846 -0.000206498 13 1 0.000019907 -0.000161737 0.000157873 14 1 0.000199992 -0.000005881 -0.000080128 15 1 0.000117270 -0.000093335 0.000048406 16 1 -0.000090311 0.000003283 0.000005892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621582 RMS 0.000147824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000361602 RMS 0.000068881 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 16 17 18 19 Eigenvalues --- -0.05751 0.00219 0.00622 0.01235 0.01393 Eigenvalues --- 0.01609 0.01622 0.01652 0.01802 0.02055 Eigenvalues --- 0.02130 0.02278 0.02586 0.02991 0.03923 Eigenvalues --- 0.04422 0.05698 0.05885 0.06571 0.07309 Eigenvalues --- 0.08311 0.08964 0.09777 0.10183 0.11729 Eigenvalues --- 0.13318 0.14803 0.17276 0.26348 0.30397 Eigenvalues --- 0.34088 0.36762 0.38749 0.39014 0.39974 Eigenvalues --- 0.40120 0.40263 0.40295 0.40414 0.43951 Eigenvalues --- 0.44175 0.497951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 A7 D5 1 0.42734 -0.33655 -0.22192 -0.18052 -0.17811 D6 D41 D34 A13 D40 1 -0.17665 -0.17490 0.16004 -0.15808 -0.15610 RFO step: Lambda0=1.417862274D-07 Lambda=-8.39970660D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00455464 RMS(Int)= 0.00001750 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62464 0.00036 0.00000 0.00119 0.00119 2.62584 R3 2.62559 -0.00017 0.00000 -0.00090 -0.00090 2.62469 R4 5.24963 -0.00013 0.00000 0.00452 0.00452 5.25415 R5 5.24650 0.00008 0.00000 0.01973 0.01973 5.26623 R6 2.02985 0.00003 0.00000 -0.00029 -0.00028 2.02956 R7 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R8 3.81649 -0.00005 0.00000 0.00314 0.00315 3.81964 R9 4.52125 -0.00006 0.00000 0.01033 0.01034 4.53159 R10 2.03009 -0.00003 0.00000 -0.00014 -0.00014 2.02994 R11 2.03338 -0.00001 0.00000 0.00004 0.00004 2.03342 R12 4.52016 -0.00001 0.00000 0.00713 0.00714 4.52730 R13 4.51965 0.00004 0.00000 -0.00899 -0.00899 4.51066 R14 2.03307 0.00001 0.00000 0.00009 0.00009 2.03317 R15 2.62574 -0.00027 0.00000 -0.00128 -0.00129 2.62445 R16 2.62531 0.00012 0.00000 0.00081 0.00081 2.62612 R17 2.03039 -0.00007 0.00000 -0.00054 -0.00055 2.02985 R18 2.03342 -0.00002 0.00000 -0.00010 -0.00010 2.03332 R19 2.03032 -0.00010 0.00000 0.00049 0.00049 2.03080 R20 2.03333 0.00000 0.00000 0.00003 0.00003 2.03335 A1 2.06274 -0.00001 0.00000 -0.00073 -0.00073 2.06200 A2 2.06298 -0.00002 0.00000 0.00105 0.00104 2.06402 A3 1.51525 0.00003 0.00000 0.00782 0.00783 1.52308 A4 1.51453 0.00001 0.00000 0.00905 0.00905 1.52358 A5 2.10307 0.00003 0.00000 0.00158 0.00157 2.10464 A6 1.86734 -0.00009 0.00000 -0.00408 -0.00409 1.86325 A7 1.86645 0.00003 0.00000 -0.00227 -0.00226 1.86419 A8 0.95734 -0.00003 0.00000 -0.00366 -0.00366 0.95368 A9 2.07463 0.00000 0.00000 0.00081 0.00081 2.07544 A10 2.07698 0.00002 0.00000 -0.00037 -0.00038 2.07660 A11 1.77742 -0.00005 0.00000 0.00272 0.00272 1.78014 A12 1.98687 -0.00003 0.00000 0.00043 0.00044 1.98731 A13 2.14120 0.00002 0.00000 -0.00828 -0.00828 2.13293 A14 1.75499 0.00001 0.00000 0.00231 0.00231 1.75729 A15 1.49294 0.00002 0.00000 0.00204 0.00205 1.49499 A16 2.07486 0.00000 0.00000 0.00270 0.00270 2.07756 A17 2.07668 0.00004 0.00000 0.00042 0.00041 2.07709 A18 1.98646 -0.00001 0.00000 0.00001 0.00001 1.98647 A19 2.14154 -0.00009 0.00000 -0.00706 -0.00705 2.13449 A20 1.49160 0.00006 0.00000 0.00210 0.00210 1.49369 A21 2.06243 0.00000 0.00000 0.00062 0.00062 2.06306 A22 2.06242 0.00002 0.00000 0.00043 0.00044 2.06286 A23 2.10391 -0.00001 0.00000 -0.00147 -0.00148 2.10242 A24 2.07609 -0.00004 0.00000 -0.00110 -0.00111 2.07498 A25 2.07633 0.00000 0.00000 0.00217 0.00217 2.07850 A26 1.98573 0.00004 0.00000 0.00193 0.00193 1.98766 A27 1.77850 -0.00004 0.00000 -0.00253 -0.00254 1.77596 A28 1.75442 0.00000 0.00000 -0.00195 -0.00196 1.75246 A29 1.58007 -0.00004 0.00000 -0.00197 -0.00197 1.57809 A30 2.14209 0.00002 0.00000 0.00533 0.00532 2.14741 A31 1.49230 0.00000 0.00000 -0.00396 -0.00396 1.48834 A32 2.07389 0.00003 0.00000 0.00007 0.00007 2.07396 A33 2.07692 0.00001 0.00000 0.00007 0.00007 2.07700 A34 1.98692 -0.00003 0.00000 0.00009 0.00009 1.98702 A35 1.28240 -0.00003 0.00000 -0.00326 -0.00326 1.27913 A36 0.99740 -0.00001 0.00000 -0.00391 -0.00392 0.99348 A37 1.28121 0.00003 0.00000 -0.00469 -0.00469 1.27652 D1 2.87152 0.00001 0.00000 -0.00482 -0.00481 2.86670 D2 0.31567 0.00002 0.00000 -0.00656 -0.00656 0.30911 D3 -1.59161 0.00003 0.00000 -0.01101 -0.01101 -1.60261 D4 -0.62456 0.00000 0.00000 0.00134 0.00133 -0.62322 D5 3.10278 0.00001 0.00000 -0.00040 -0.00041 3.10237 D6 1.19550 0.00002 0.00000 -0.00485 -0.00486 1.19064 D7 -1.74283 0.00000 0.00000 0.00191 0.00191 -1.74092 D8 1.98450 0.00000 0.00000 0.00016 0.00017 1.98467 D9 0.07723 0.00001 0.00000 -0.00429 -0.00428 0.07295 D10 -2.87025 -0.00002 0.00000 0.00345 0.00345 -2.86681 D11 -0.31540 0.00003 0.00000 0.00919 0.00919 -0.30621 D12 0.62587 -0.00001 0.00000 -0.00235 -0.00236 0.62351 D13 -3.10247 0.00004 0.00000 0.00339 0.00339 -3.09908 D14 1.74537 -0.00005 0.00000 -0.00640 -0.00641 1.73896 D15 -1.98297 0.00000 0.00000 -0.00066 -0.00067 -1.98363 D16 -3.09754 0.00005 0.00000 0.00825 0.00823 -3.08930 D17 1.11685 0.00006 0.00000 0.00696 0.00696 1.12381 D18 1.64459 0.00006 0.00000 0.00255 0.00255 1.64714 D19 3.09397 0.00001 0.00000 -0.00593 -0.00592 3.08805 D20 -1.12049 0.00000 0.00000 -0.00220 -0.00220 -1.12269 D21 -1.64677 0.00005 0.00000 -0.00259 -0.00260 -1.64937 D22 -0.96002 0.00000 0.00000 0.00288 0.00288 -0.95714 D23 -3.10489 0.00000 0.00000 0.00443 0.00443 -3.10046 D24 -3.10477 -0.00001 0.00000 0.00145 0.00145 -3.10332 D25 1.03355 -0.00001 0.00000 0.00300 0.00299 1.03654 D26 -0.16218 0.00003 0.00000 0.00187 0.00187 -0.16031 D27 -2.17792 0.00002 0.00000 0.00198 0.00199 -2.17594 D28 -2.87147 0.00008 0.00000 -0.00102 -0.00103 -2.87250 D29 -0.31659 0.00009 0.00000 0.00511 0.00511 -0.31148 D30 0.62480 0.00006 0.00000 0.00020 0.00020 0.62499 D31 -3.10351 0.00006 0.00000 0.00633 0.00633 -3.09717 D32 -1.59220 0.00005 0.00000 0.00298 0.00298 -1.58922 D33 -1.17111 0.00005 0.00000 0.00460 0.00459 -1.16651 D34 2.86958 0.00004 0.00000 -0.00057 -0.00057 2.86901 D35 0.31507 0.00003 0.00000 -0.00104 -0.00104 0.31403 D36 1.19472 0.00007 0.00000 0.00179 0.00179 1.19651 D37 1.61581 0.00007 0.00000 0.00341 0.00340 1.61922 D38 -0.62669 0.00006 0.00000 -0.00175 -0.00176 -0.62844 D39 3.10199 0.00005 0.00000 -0.00222 -0.00223 3.09976 D40 -1.38486 -0.00013 0.00000 -0.00413 -0.00413 -1.38899 D41 -1.87206 -0.00012 0.00000 -0.00360 -0.00359 -1.87566 D42 2.31450 -0.00013 0.00000 -0.01011 -0.01011 2.30439 D43 1.82730 -0.00012 0.00000 -0.00957 -0.00957 1.81772 D44 -0.55769 -0.00009 0.00000 -0.00157 -0.00158 -0.55928 D45 1.38816 -0.00010 0.00000 0.00012 0.00011 1.38827 D46 -2.31167 -0.00008 0.00000 0.00056 0.00055 -2.31112 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.021486 0.001800 NO RMS Displacement 0.004558 0.001200 NO Predicted change in Energy=-4.138562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785277 -0.070711 -2.035859 2 1 0 1.391317 -0.044565 -3.036648 3 6 0 1.764447 -1.281659 -1.354704 4 6 0 1.901903 1.127700 -1.343521 5 1 0 2.370841 -1.393296 -0.475333 6 1 0 1.636464 -2.192113 -1.913699 7 1 0 2.516413 1.163558 -0.463182 8 1 0 1.875590 2.052482 -1.893019 9 6 0 0.115689 0.012446 0.309072 10 1 0 0.523055 -0.014049 1.304524 11 6 0 0.130903 1.221329 -0.374400 12 6 0 -0.005335 -1.186600 -0.382927 13 1 0 -0.483332 1.330855 -1.248765 14 1 0 0.267049 2.133718 0.179459 15 1 0 -0.630751 -1.220070 -1.256207 16 1 0 0.024613 -2.111320 0.166418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389533 2.120982 0.000000 4 C 1.388928 2.121693 2.413302 0.000000 5 H 2.127759 3.055958 1.073998 2.707227 0.000000 6 H 2.130121 2.435791 1.076003 3.378863 1.801753 7 H 2.128683 3.057471 2.709124 1.074200 2.561024 8 H 2.129908 2.437214 3.379147 1.076040 3.758789 9 C 2.879781 3.581106 2.676053 2.676829 2.770760 10 H 3.571354 4.427255 3.196776 3.196397 2.912821 11 C 2.677082 3.206041 3.145538 2.020991 3.444383 12 C 2.680239 3.208912 2.021265 3.149012 2.386939 13 H 2.780376 2.933022 3.448038 2.395745 4.020635 14 H 3.474501 4.043791 4.032451 2.450365 4.158669 15 H 2.786767 2.939480 2.398013 3.454559 3.106337 16 H 3.480523 4.049567 2.455437 4.036754 2.536176 6 7 8 9 10 6 H 0.000000 7 H 3.760165 0.000000 8 H 4.251376 1.801464 0.000000 9 C 3.480452 2.772167 3.479684 0.000000 10 H 4.042350 2.912905 4.040319 1.075906 0.000000 11 C 4.035807 2.387860 2.457835 1.388799 2.121020 12 C 2.459638 3.448027 4.038552 1.389684 2.121689 13 H 4.164970 3.105414 2.549573 2.126943 3.056284 14 H 4.996942 2.532555 2.624723 2.130612 2.438076 15 H 2.552925 4.026811 4.170955 2.127526 3.056648 16 H 2.632769 4.162966 5.000464 2.130499 2.437678 11 12 13 14 15 11 C 0.000000 12 C 2.411795 0.000000 13 H 1.074149 2.704762 0.000000 14 H 1.075988 3.378607 1.802078 0.000000 15 H 2.705203 1.074654 2.555192 3.757003 0.000000 16 H 3.377918 1.076004 3.756238 4.251976 1.802135 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 -1.413689 0.024411 -0.275824 2 1 0 -1.814735 0.032288 -1.274106 3 6 0 -0.954831 1.223483 0.255660 4 6 0 -0.998588 -1.189422 0.256550 5 1 0 -0.793214 1.293796 1.315097 6 1 0 -1.264276 2.147924 -0.199789 7 1 0 -0.839237 -1.266814 1.316042 8 1 0 -1.338489 -2.102804 -0.199590 9 6 0 1.411811 -0.025415 0.278439 10 1 0 1.799445 -0.033438 1.282057 11 6 0 0.955398 -1.222141 -0.258494 12 6 0 1.000123 1.189238 -0.256680 13 1 0 0.802872 -1.290089 -1.319585 14 1 0 1.255424 -2.148785 0.198744 15 1 0 0.853592 1.264599 -1.318627 16 1 0 1.337280 2.102402 0.201841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902405 4.0319778 2.4705804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7353052210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619307195 A.U. after 13 cycles Convg = 0.6220D-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 0.000221481 -0.000364237 -0.000101578 2 1 -0.000242511 0.000168541 0.000135164 3 6 -0.000406182 0.000169643 0.000237935 4 6 -0.000263645 -0.000005731 -0.000012844 5 1 0.000365434 -0.000067425 -0.000090148 6 1 0.000048116 -0.000008729 0.000052426 7 1 0.000200777 -0.000187199 -0.000190705 8 1 0.000106878 -0.000047903 -0.000022907 9 6 -0.000044335 -0.000226405 -0.000071601 10 1 0.000038508 -0.000005753 -0.000050309 11 6 0.000109646 0.000381755 0.000179551 12 6 -0.000016411 0.000232309 -0.000136983 13 1 0.000116713 0.000043998 -0.000136766 14 1 -0.000492871 -0.000060759 0.000166483 15 1 0.000429691 -0.000047369 0.000037222 16 1 -0.000171292 0.000025265 0.000005060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492871 RMS 0.000190787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000326429 RMS 0.000111487 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 16 17 18 19 20 Eigenvalues --- -0.05785 0.00329 0.00952 0.01305 0.01378 Eigenvalues --- 0.01553 0.01642 0.01771 0.01898 0.02112 Eigenvalues --- 0.02137 0.02382 0.02662 0.03235 0.03929 Eigenvalues --- 0.04494 0.05698 0.05977 0.06789 0.07438 Eigenvalues --- 0.08312 0.09029 0.09760 0.10188 0.11755 Eigenvalues --- 0.13294 0.14790 0.17274 0.26352 0.30548 Eigenvalues --- 0.34123 0.36762 0.38750 0.39014 0.39977 Eigenvalues --- 0.40120 0.40264 0.40296 0.40421 0.43967 Eigenvalues --- 0.44214 0.498181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 D41 D34 1 0.40184 -0.32845 -0.23150 -0.18660 0.18250 A7 D11 D5 D30 D6 1 -0.18133 -0.17723 -0.17433 0.16941 -0.16551 RFO step: Lambda0=1.652773985D-06 Lambda=-3.24717993D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413048 RMS(Int)= 0.00001424 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00003 0.00000 -0.00002 -0.00002 2.03305 R2 2.62584 0.00002 0.00000 -0.00029 -0.00029 2.62554 R3 2.62469 -0.00018 0.00000 0.00048 0.00048 2.62517 R4 5.25415 0.00010 0.00000 -0.00621 -0.00621 5.24794 R5 5.26623 -0.00021 0.00000 -0.02082 -0.02082 5.24540 R6 2.02956 0.00007 0.00000 0.00040 0.00040 2.02997 R7 2.03335 -0.00003 0.00000 -0.00002 -0.00002 2.03333 R8 3.81964 -0.00005 0.00000 -0.00249 -0.00249 3.81715 R9 4.53159 -0.00020 0.00000 -0.01212 -0.01212 4.51947 R10 2.02994 -0.00005 0.00000 0.00009 0.00009 2.03003 R11 2.03342 -0.00003 0.00000 -0.00007 -0.00007 2.03335 R12 4.52730 0.00017 0.00000 -0.00650 -0.00649 4.52081 R13 4.51066 0.00023 0.00000 0.00949 0.00949 4.52015 R14 2.03317 -0.00003 0.00000 -0.00010 -0.00010 2.03307 R15 2.62445 0.00002 0.00000 0.00080 0.00080 2.62525 R16 2.62612 -0.00011 0.00000 -0.00066 -0.00066 2.62546 R17 2.02985 -0.00003 0.00000 0.00026 0.00025 2.03010 R18 2.03332 -0.00003 0.00000 0.00003 0.00003 2.03335 R19 2.03080 -0.00013 0.00000 -0.00084 -0.00084 2.02997 R20 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 A1 2.06200 0.00009 0.00000 0.00076 0.00075 2.06276 A2 2.06402 -0.00012 0.00000 -0.00090 -0.00091 2.06311 A3 1.52308 -0.00011 0.00000 -0.00751 -0.00750 1.51558 A4 1.52358 -0.00005 0.00000 -0.00889 -0.00888 1.51470 A5 2.10464 0.00002 0.00000 -0.00161 -0.00161 2.10303 A6 1.86325 0.00000 0.00000 0.00321 0.00321 1.86646 A7 1.86419 0.00009 0.00000 0.00270 0.00270 1.86689 A8 0.95368 0.00003 0.00000 0.00312 0.00312 0.95680 A9 2.07544 0.00000 0.00000 -0.00071 -0.00071 2.07473 A10 2.07660 0.00001 0.00000 0.00041 0.00040 2.07700 A11 1.78014 -0.00002 0.00000 -0.00263 -0.00264 1.77750 A12 1.98731 -0.00004 0.00000 -0.00075 -0.00074 1.98656 A13 2.13293 0.00013 0.00000 0.00836 0.00836 2.14128 A14 1.75729 -0.00005 0.00000 -0.00198 -0.00198 1.75531 A15 1.49499 -0.00004 0.00000 -0.00180 -0.00179 1.49320 A16 2.07756 -0.00023 0.00000 -0.00243 -0.00244 2.07512 A17 2.07709 0.00004 0.00000 -0.00016 -0.00017 2.07692 A18 1.98647 0.00008 0.00000 0.00007 0.00006 1.98653 A19 2.13449 0.00017 0.00000 0.00612 0.00612 2.14061 A20 1.49369 0.00004 0.00000 -0.00113 -0.00113 1.49256 A21 2.06306 -0.00007 0.00000 -0.00011 -0.00011 2.06295 A22 2.06286 0.00001 0.00000 -0.00008 -0.00008 2.06278 A23 2.10242 0.00007 0.00000 0.00069 0.00068 2.10310 A24 2.07498 0.00002 0.00000 -0.00004 -0.00005 2.07493 A25 2.07850 0.00000 0.00000 -0.00147 -0.00147 2.07702 A26 1.98766 -0.00006 0.00000 -0.00125 -0.00125 1.98642 A27 1.77596 0.00015 0.00000 0.00156 0.00155 1.77752 A28 1.75246 0.00004 0.00000 0.00270 0.00270 1.75516 A29 1.57809 0.00014 0.00000 0.00095 0.00096 1.57905 A30 2.14741 -0.00006 0.00000 -0.00661 -0.00662 2.14079 A31 1.48834 0.00006 0.00000 0.00486 0.00486 1.49320 A32 2.07396 -0.00002 0.00000 0.00093 0.00093 2.07489 A33 2.07700 -0.00006 0.00000 0.00020 0.00020 2.07719 A34 1.98702 -0.00002 0.00000 -0.00052 -0.00052 1.98649 A35 1.27913 0.00020 0.00000 0.00247 0.00247 1.28161 A36 0.99348 0.00029 0.00000 0.00259 0.00259 0.99607 A37 1.27652 0.00007 0.00000 0.00587 0.00587 1.28239 D1 2.86670 0.00001 0.00000 0.00471 0.00471 2.87141 D2 0.30911 0.00009 0.00000 0.00688 0.00688 0.31599 D3 -1.60261 0.00017 0.00000 0.01087 0.01088 -1.59174 D4 -0.62322 -0.00004 0.00000 -0.00105 -0.00106 -0.62428 D5 3.10237 0.00004 0.00000 0.00112 0.00111 3.10348 D6 1.19064 0.00011 0.00000 0.00511 0.00511 1.19575 D7 -1.74092 -0.00008 0.00000 -0.00212 -0.00212 -1.74304 D8 1.98467 0.00000 0.00000 0.00005 0.00006 1.98473 D9 0.07295 0.00007 0.00000 0.00404 0.00405 0.07700 D10 -2.86681 0.00009 0.00000 -0.00409 -0.00409 -2.87090 D11 -0.30621 -0.00009 0.00000 -0.00877 -0.00876 -0.31498 D12 0.62351 0.00010 0.00000 0.00135 0.00135 0.62487 D13 -3.09908 -0.00007 0.00000 -0.00332 -0.00332 -3.10239 D14 1.73896 0.00014 0.00000 0.00527 0.00527 1.74422 D15 -1.98363 -0.00003 0.00000 0.00060 0.00060 -1.98304 D16 -3.08930 -0.00013 0.00000 -0.00643 -0.00645 -3.09575 D17 1.12381 -0.00019 0.00000 -0.00520 -0.00520 1.11861 D18 1.64714 -0.00014 0.00000 -0.00076 -0.00076 1.64638 D19 3.08805 0.00016 0.00000 0.00639 0.00640 3.09444 D20 -1.12269 0.00003 0.00000 0.00291 0.00291 -1.11977 D21 -1.64937 0.00005 0.00000 0.00339 0.00338 -1.64599 D22 -0.95714 -0.00004 0.00000 -0.00329 -0.00329 -0.96043 D23 -3.10046 -0.00005 0.00000 -0.00504 -0.00505 -3.10551 D24 -3.10332 -0.00002 0.00000 -0.00203 -0.00204 -3.10536 D25 1.03654 -0.00003 0.00000 -0.00379 -0.00379 1.03275 D26 -0.16031 0.00013 0.00000 -0.00023 -0.00023 -0.16054 D27 -2.17594 -0.00003 0.00000 -0.00088 -0.00088 -2.17681 D28 -2.87250 -0.00008 0.00000 0.00211 0.00210 -2.87040 D29 -0.31148 -0.00018 0.00000 -0.00341 -0.00341 -0.31489 D30 0.62499 -0.00011 0.00000 0.00056 0.00056 0.62556 D31 -3.09717 -0.00021 0.00000 -0.00496 -0.00495 -3.10213 D32 -1.58922 -0.00006 0.00000 -0.00294 -0.00294 -1.59216 D33 -1.16651 -0.00008 0.00000 -0.00463 -0.00463 -1.17114 D34 2.86901 -0.00010 0.00000 0.00239 0.00239 2.87140 D35 0.31403 0.00007 0.00000 0.00145 0.00145 0.31548 D36 1.19651 -0.00004 0.00000 -0.00141 -0.00140 1.19511 D37 1.61922 -0.00006 0.00000 -0.00309 -0.00310 1.61612 D38 -0.62844 -0.00008 0.00000 0.00393 0.00393 -0.62452 D39 3.09976 0.00009 0.00000 0.00299 0.00298 3.10275 D40 -1.38899 0.00019 0.00000 0.00233 0.00234 -1.38665 D41 -1.87566 0.00025 0.00000 0.00180 0.00180 -1.87386 D42 2.30439 0.00027 0.00000 0.00768 0.00768 2.31207 D43 1.81772 0.00033 0.00000 0.00714 0.00714 1.82487 D44 -0.55928 -0.00001 0.00000 0.00152 0.00150 -0.55777 D45 1.38827 0.00014 0.00000 -0.00184 -0.00186 1.38641 D46 -2.31112 -0.00003 0.00000 -0.00075 -0.00076 -2.31188 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.021526 0.001800 NO RMS Displacement 0.004130 0.001200 NO Predicted change in Energy=-1.544111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783022 -0.071839 -2.035985 2 1 0 1.379926 -0.045509 -3.033113 3 6 0 1.765951 -1.281604 -1.352941 4 6 0 1.901983 1.126818 -1.343963 5 1 0 2.377366 -1.391114 -0.476522 6 1 0 1.637193 -2.193307 -1.909699 7 1 0 2.521827 1.160745 -0.467238 8 1 0 1.875916 2.051380 -1.893773 9 6 0 0.114659 0.012533 0.308656 10 1 0 0.517328 -0.014773 1.305938 11 6 0 0.132230 1.222631 -0.373464 12 6 0 -0.003979 -1.185823 -0.384251 13 1 0 -0.479521 1.333399 -1.249578 14 1 0 0.261984 2.133865 0.183854 15 1 0 -0.623077 -1.218847 -1.261497 16 1 0 0.021334 -2.110850 0.164785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389378 2.121303 0.000000 4 C 1.389182 2.121349 2.412278 0.000000 5 H 2.127359 3.056419 1.074212 2.705259 0.000000 6 H 2.130221 2.437475 1.075993 3.378373 1.801490 7 H 2.127454 3.056583 2.705714 1.074246 2.555962 8 H 2.130003 2.437426 3.378368 1.076004 3.756436 9 C 2.878870 3.573750 2.676277 2.677182 2.776072 10 H 3.574029 4.424068 3.198993 3.200386 2.920825 11 C 2.676704 3.199791 3.146366 2.020662 3.447162 12 C 2.676295 3.198746 2.019947 3.146751 2.391959 13 H 2.777090 2.922315 3.448343 2.392309 4.022734 14 H 3.479421 4.043308 4.035973 2.457226 4.163702 15 H 2.775747 2.920166 2.391602 3.447445 3.106207 16 H 3.479152 4.042024 2.456589 4.036788 2.545621 6 7 8 9 10 6 H 0.000000 7 H 3.756719 0.000000 8 H 4.251424 1.801508 0.000000 9 C 3.479216 2.777563 3.479887 0.000000 10 H 4.042329 2.923014 4.043872 1.075852 0.000000 11 C 4.036529 2.392237 2.457358 1.389220 2.121287 12 C 2.456718 3.448618 4.036352 1.389335 2.121287 13 H 4.165801 3.106438 2.545303 2.127400 3.056458 14 H 4.999858 2.545147 2.632131 2.130100 2.437400 15 H 2.545302 4.022900 4.164027 2.127424 3.056475 16 H 2.630833 4.165964 5.000129 2.130297 2.437576 11 12 13 14 15 11 C 0.000000 12 C 2.412326 0.000000 13 H 1.074283 2.705810 0.000000 14 H 1.076004 3.378432 1.801473 0.000000 15 H 2.705533 1.074212 2.556308 3.756734 0.000000 16 H 3.378476 1.075991 3.756877 4.251573 1.801448 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 -1.412296 -0.002384 0.277767 2 1 0 -1.804089 -0.003601 1.279735 3 6 0 -0.974656 -1.207628 -0.257238 4 6 0 -0.979326 1.204645 -0.256504 5 1 0 -0.819995 -1.278601 -1.317885 6 1 0 -1.297096 -2.127972 0.197473 7 1 0 -0.825338 1.277355 -1.317166 8 1 0 -1.304513 2.123446 0.199392 9 6 0 1.412500 0.002136 -0.277573 10 1 0 1.804674 0.002356 -1.279400 11 6 0 0.975146 1.207746 0.256431 12 6 0 0.978700 -1.204578 0.257134 13 1 0 0.820983 1.279958 1.317141 14 1 0 1.297230 2.127678 -0.199389 15 1 0 0.823845 -1.276348 1.317700 16 1 0 1.303885 -2.123890 -0.197704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907334 4.0342103 2.4718877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651588898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322380 A.U. after 12 cycles Convg = 0.6149D-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 0.000095373 -0.000041330 0.000056033 2 1 0.000001141 0.000021788 0.000005044 3 6 -0.000080124 0.000015090 -0.000013492 4 6 0.000009659 0.000010902 -0.000078245 5 1 0.000040093 -0.000006612 -0.000004360 6 1 0.000002480 -0.000004403 0.000003014 7 1 -0.000004734 -0.000029720 -0.000014427 8 1 -0.000003241 0.000005081 0.000019635 9 6 -0.000024654 0.000042799 -0.000014335 10 1 0.000008765 0.000005294 -0.000008944 11 6 -0.000099422 0.000025109 0.000051607 12 6 0.000109690 -0.000035924 -0.000055981 13 1 0.000032789 -0.000022352 0.000019891 14 1 -0.000006631 -0.000004723 -0.000001843 15 1 -0.000058566 0.000010038 0.000018173 16 1 -0.000022617 0.000008962 0.000018232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109690 RMS 0.000038226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049574 RMS 0.000015869 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 16 17 18 19 20 21 Eigenvalues --- -0.05888 0.00303 0.00974 0.01172 0.01436 Eigenvalues --- 0.01591 0.01642 0.01743 0.01932 0.02100 Eigenvalues --- 0.02260 0.02427 0.02682 0.03111 0.03950 Eigenvalues --- 0.04482 0.05702 0.06031 0.07080 0.07615 Eigenvalues --- 0.08314 0.09066 0.09790 0.10205 0.11813 Eigenvalues --- 0.13418 0.14914 0.17417 0.26512 0.30338 Eigenvalues --- 0.34117 0.36723 0.38754 0.39016 0.39979 Eigenvalues --- 0.40122 0.40263 0.40295 0.40411 0.44020 Eigenvalues --- 0.44229 0.498491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 D5 A7 1 0.41550 -0.35600 -0.21231 -0.19008 -0.18650 D11 R9 D41 D6 D30 1 -0.17895 0.17289 -0.17071 -0.16941 0.15202 RFO step: Lambda0=1.015518324D-07 Lambda=-3.72671019D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081752 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62554 -0.00001 0.00000 -0.00016 -0.00016 2.62539 R3 2.62517 -0.00003 0.00000 0.00015 0.00015 2.62532 R4 5.24794 0.00003 0.00000 -0.00096 -0.00096 5.24698 R5 5.24540 0.00001 0.00000 0.00254 0.00254 5.24795 R6 2.02997 0.00001 0.00000 0.00005 0.00005 2.03001 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 3.81715 -0.00002 0.00000 0.00097 0.00097 3.81812 R9 4.51947 0.00000 0.00000 0.00104 0.00104 4.52051 R10 2.03003 -0.00002 0.00000 -0.00002 -0.00002 2.03001 R11 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R12 4.52081 0.00003 0.00000 -0.00030 -0.00030 4.52051 R13 4.52015 0.00001 0.00000 0.00067 0.00067 4.52081 R14 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R15 2.62525 -0.00004 0.00000 0.00009 0.00009 2.62533 R16 2.62546 0.00002 0.00000 -0.00013 -0.00013 2.62533 R17 2.03010 -0.00004 0.00000 -0.00005 -0.00005 2.03005 R18 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R19 2.02997 0.00001 0.00000 -0.00002 -0.00002 2.02995 R20 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06276 0.00001 0.00000 0.00016 0.00016 2.06292 A2 2.06311 -0.00003 0.00000 -0.00030 -0.00030 2.06281 A3 1.51558 0.00000 0.00000 -0.00031 -0.00031 1.51528 A4 1.51470 0.00000 0.00000 0.00099 0.00099 1.51569 A5 2.10303 0.00002 0.00000 0.00012 0.00012 2.10315 A6 1.86646 -0.00001 0.00000 -0.00005 -0.00005 1.86641 A7 1.86689 0.00001 0.00000 -0.00054 -0.00054 1.86635 A8 0.95680 -0.00001 0.00000 -0.00027 -0.00027 0.95653 A9 2.07473 -0.00001 0.00000 -0.00004 -0.00004 2.07469 A10 2.07700 0.00001 0.00000 0.00014 0.00014 2.07715 A11 1.77750 0.00001 0.00000 0.00018 0.00018 1.77769 A12 1.98656 0.00000 0.00000 -0.00008 -0.00008 1.98648 A13 2.14128 0.00001 0.00000 -0.00035 -0.00035 2.14094 A14 1.75531 0.00000 0.00000 -0.00011 -0.00011 1.75520 A15 1.49320 0.00000 0.00000 -0.00046 -0.00046 1.49274 A16 2.07512 -0.00003 0.00000 -0.00046 -0.00046 2.07466 A17 2.07692 0.00003 0.00000 0.00013 0.00013 2.07706 A18 1.98653 0.00000 0.00000 0.00003 0.00003 1.98656 A19 2.14061 -0.00001 0.00000 0.00035 0.00035 2.14096 A20 1.49256 0.00001 0.00000 0.00066 0.00066 1.49323 A21 2.06295 -0.00001 0.00000 -0.00006 -0.00006 2.06289 A22 2.06278 0.00000 0.00000 0.00007 0.00007 2.06285 A23 2.10310 0.00001 0.00000 0.00007 0.00007 2.10317 A24 2.07493 0.00001 0.00000 -0.00015 -0.00015 2.07477 A25 2.07702 0.00000 0.00000 0.00017 0.00017 2.07719 A26 1.98642 0.00000 0.00000 0.00013 0.00013 1.98655 A27 1.77752 0.00002 0.00000 0.00022 0.00022 1.77774 A28 1.75516 0.00001 0.00000 0.00032 0.00032 1.75548 A29 1.57905 0.00002 0.00000 0.00075 0.00075 1.57980 A30 2.14079 0.00001 0.00000 -0.00004 -0.00004 2.14075 A31 1.49320 0.00000 0.00000 -0.00015 -0.00015 1.49305 A32 2.07489 -0.00002 0.00000 -0.00008 -0.00008 2.07481 A33 2.07719 -0.00001 0.00000 -0.00017 -0.00017 2.07702 A34 1.98649 0.00001 0.00000 -0.00011 -0.00011 1.98639 A35 1.28161 0.00003 0.00000 0.00053 0.00053 1.28214 A36 0.99607 0.00005 0.00000 -0.00007 -0.00007 0.99600 A37 1.28239 -0.00001 0.00000 -0.00063 -0.00063 1.28177 D1 2.87141 -0.00001 0.00000 -0.00100 -0.00100 2.87041 D2 0.31599 0.00001 0.00000 -0.00102 -0.00102 0.31498 D3 -1.59174 0.00000 0.00000 -0.00106 -0.00106 -1.59280 D4 -0.62428 -0.00002 0.00000 -0.00112 -0.00112 -0.62540 D5 3.10348 0.00000 0.00000 -0.00113 -0.00113 3.10235 D6 1.19575 0.00000 0.00000 -0.00117 -0.00117 1.19458 D7 -1.74304 -0.00001 0.00000 -0.00134 -0.00134 -1.74437 D8 1.98473 0.00000 0.00000 -0.00135 -0.00135 1.98338 D9 0.07700 0.00000 0.00000 -0.00139 -0.00139 0.07560 D10 -2.87090 0.00000 0.00000 -0.00003 -0.00003 -2.87093 D11 -0.31498 0.00001 0.00000 -0.00057 -0.00057 -0.31554 D12 0.62487 0.00000 0.00000 -0.00001 -0.00001 0.62486 D13 -3.10239 0.00001 0.00000 -0.00055 -0.00054 -3.10294 D14 1.74422 0.00001 0.00000 -0.00079 -0.00079 1.74344 D15 -1.98304 0.00001 0.00000 -0.00133 -0.00133 -1.98436 D16 -3.09575 0.00000 0.00000 0.00129 0.00129 -3.09446 D17 1.11861 -0.00001 0.00000 0.00123 0.00123 1.11983 D18 1.64638 -0.00001 0.00000 -0.00014 -0.00014 1.64624 D19 3.09444 0.00001 0.00000 0.00062 0.00062 3.09507 D20 -1.11977 -0.00002 0.00000 0.00056 0.00056 -1.11921 D21 -1.64599 0.00000 0.00000 -0.00044 -0.00044 -1.64643 D22 -0.96043 0.00002 0.00000 0.00135 0.00135 -0.95908 D23 -3.10551 0.00001 0.00000 0.00133 0.00133 -3.10418 D24 -3.10536 0.00000 0.00000 0.00117 0.00117 -3.10419 D25 1.03275 0.00000 0.00000 0.00116 0.00116 1.03391 D26 -0.16054 0.00002 0.00000 0.00197 0.00197 -0.15857 D27 -2.17681 0.00001 0.00000 0.00141 0.00141 -2.17540 D28 -2.87040 -0.00002 0.00000 -0.00075 -0.00075 -2.87115 D29 -0.31489 0.00000 0.00000 -0.00044 -0.00044 -0.31534 D30 0.62556 -0.00002 0.00000 -0.00099 -0.00099 0.62456 D31 -3.10213 0.00000 0.00000 -0.00068 -0.00068 -3.10281 D32 -1.59216 0.00000 0.00000 -0.00053 -0.00053 -1.59269 D33 -1.17114 0.00000 0.00000 -0.00032 -0.00032 -1.17146 D34 2.87140 -0.00002 0.00000 -0.00077 -0.00077 2.87064 D35 0.31548 0.00002 0.00000 -0.00006 -0.00006 0.31542 D36 1.19511 0.00000 0.00000 -0.00031 -0.00031 1.19479 D37 1.61612 0.00000 0.00000 -0.00010 -0.00010 1.61602 D38 -0.62452 -0.00002 0.00000 -0.00055 -0.00055 -0.62507 D39 3.10275 0.00002 0.00000 0.00015 0.00015 3.10290 D40 -1.38665 0.00002 0.00000 0.00024 0.00024 -1.38642 D41 -1.87386 0.00003 0.00000 0.00052 0.00052 -1.87333 D42 2.31207 0.00000 0.00000 -0.00007 -0.00007 2.31199 D43 1.82487 0.00001 0.00000 0.00021 0.00021 1.82508 D44 -0.55777 0.00001 0.00000 -0.00079 -0.00079 -0.55856 D45 1.38641 0.00003 0.00000 0.00020 0.00020 1.38661 D46 -2.31188 -0.00001 0.00000 -0.00049 -0.00049 -2.31237 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002313 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-1.355644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783322 -0.071659 -2.036028 2 1 0 1.380638 -0.044570 -3.033304 3 6 0 1.765941 -1.281740 -1.353720 4 6 0 1.901944 1.126761 -1.343377 5 1 0 2.377760 -1.392055 -0.477654 6 1 0 1.636408 -2.193126 -1.910812 7 1 0 2.521476 1.159829 -0.466414 8 1 0 1.876643 2.051605 -1.892712 9 6 0 0.114775 0.012813 0.308681 10 1 0 0.517565 -0.013898 1.305927 11 6 0 0.131854 1.222689 -0.373937 12 6 0 -0.003790 -1.185824 -0.383611 13 1 0 -0.479529 1.332509 -1.250397 14 1 0 0.260920 2.134302 0.182897 15 1 0 -0.623577 -1.219433 -1.260337 16 1 0 0.021793 -2.110498 0.166009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389295 2.121332 0.000000 4 C 1.389261 2.121233 2.412360 0.000000 5 H 2.127282 3.056356 1.074235 2.705607 0.000000 6 H 2.130231 2.437560 1.075991 3.378482 1.801460 7 H 2.127233 3.056307 2.705439 1.074234 2.555952 8 H 2.130140 2.437400 3.378454 1.075985 3.756633 9 C 2.879035 3.574152 2.676899 2.676592 2.777243 10 H 3.574092 4.424337 3.199935 3.199440 2.922465 11 C 2.676795 3.199631 3.146804 2.020454 3.448440 12 C 2.676867 3.199996 2.020460 3.146589 2.392311 13 H 2.776581 2.921528 3.447768 2.392152 4.022994 14 H 3.479597 4.042919 4.036783 2.457155 4.165636 15 H 2.777093 2.922429 2.392153 3.448156 3.106511 16 H 3.479773 4.043529 2.457329 4.036467 2.545789 6 7 8 9 10 6 H 0.000000 7 H 3.756586 0.000000 8 H 4.251562 1.801499 0.000000 9 C 3.479610 2.776441 3.479508 0.000000 10 H 4.043297 2.921384 4.042855 1.075850 0.000000 11 C 4.036516 2.392237 2.457247 1.389266 2.121288 12 C 2.457082 3.447595 4.036627 1.389264 2.121263 13 H 4.164546 3.106522 2.545823 2.127327 3.056436 14 H 5.000221 2.545842 2.631644 2.130233 2.437586 15 H 2.545334 4.022755 4.165415 2.127302 3.056343 16 H 2.631919 4.164543 5.000190 2.130130 2.437403 11 12 13 14 15 11 C 0.000000 12 C 2.412349 0.000000 13 H 1.074259 2.705484 0.000000 14 H 1.075992 3.378496 1.801519 0.000000 15 H 2.705614 1.074204 2.556024 3.756701 0.000000 16 H 3.378431 1.075992 3.756572 4.251563 1.801378 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 -1.412516 -0.000946 -0.277634 2 1 0 -1.804665 -0.001441 -1.279466 3 6 0 -0.977872 1.205639 0.256575 4 6 0 -0.976194 -1.206720 0.256948 5 1 0 -0.823956 1.277800 1.317275 6 1 0 -1.302013 2.124963 -0.198982 7 1 0 -0.821706 -1.278151 1.317612 8 1 0 -1.299538 -2.126598 -0.198043 9 6 0 1.412456 0.000784 0.277676 10 1 0 1.804522 0.000896 1.279543 11 6 0 0.977811 -1.205579 -0.256957 12 6 0 0.976332 1.206770 -0.256598 13 1 0 0.823288 -1.277268 -1.317624 14 1 0 1.302121 -2.125101 0.198083 15 1 0 0.822170 1.278755 -1.317243 16 1 0 1.299674 2.126462 0.198787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907115 4.0336607 2.4716192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7589638045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322439 A.U. after 13 cycles Convg = 0.9522D-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 0.000003789 -0.000015732 -0.000007374 2 1 -0.000017764 -0.000006371 0.000005857 3 6 -0.000009609 0.000016168 0.000011242 4 6 0.000030034 -0.000013935 -0.000005655 5 1 -0.000008511 -0.000000633 0.000012175 6 1 0.000011656 0.000004738 -0.000010856 7 1 0.000002346 0.000011677 0.000003774 8 1 -0.000006252 0.000007146 0.000003261 9 6 -0.000034341 0.000018246 0.000005903 10 1 0.000009589 0.000003649 -0.000006052 11 6 0.000014363 -0.000015818 -0.000025740 12 6 0.000007848 -0.000013165 0.000008957 13 1 -0.000003074 0.000000211 0.000023298 14 1 -0.000001565 -0.000006307 0.000004593 15 1 -0.000014913 0.000012471 -0.000023988 16 1 0.000016403 -0.000002346 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034341 RMS 0.000012939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018138 RMS 0.000005818 Search for a saddle point. Step number 22 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 16 17 18 19 20 21 22 Eigenvalues --- -0.06071 0.00280 0.00989 0.01277 0.01453 Eigenvalues --- 0.01606 0.01687 0.01726 0.01961 0.02154 Eigenvalues --- 0.02220 0.02448 0.02719 0.03140 0.03956 Eigenvalues --- 0.04544 0.05710 0.06040 0.07058 0.07608 Eigenvalues --- 0.08320 0.09082 0.09797 0.10217 0.11827 Eigenvalues --- 0.13422 0.14904 0.17359 0.26564 0.30367 Eigenvalues --- 0.34095 0.36711 0.38754 0.39016 0.39980 Eigenvalues --- 0.40123 0.40262 0.40295 0.40410 0.44021 Eigenvalues --- 0.44244 0.498231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 D5 A7 1 0.41439 -0.35422 -0.21676 -0.18525 -0.18090 D41 R9 D11 D6 D30 1 -0.17642 0.17551 -0.17242 -0.16171 0.15510 RFO step: Lambda0=6.120277896D-10 Lambda=-8.19972977D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024166 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62539 -0.00001 0.00000 -0.00007 -0.00007 2.62532 R3 2.62532 0.00001 0.00000 0.00003 0.00003 2.62535 R4 5.24698 0.00000 0.00000 0.00035 0.00035 5.24733 R5 5.24795 0.00000 0.00000 -0.00047 -0.00047 5.24748 R6 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 3.81812 0.00000 0.00000 -0.00010 -0.00010 3.81801 R9 4.52051 0.00001 0.00000 0.00012 0.00012 4.52063 R10 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R11 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R12 4.52051 0.00001 0.00000 0.00014 0.00014 4.52065 R13 4.52081 -0.00001 0.00000 -0.00012 -0.00012 4.52070 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.62533 -0.00001 0.00000 -0.00001 -0.00001 2.62532 R16 2.62533 0.00000 0.00000 0.00002 0.00002 2.62535 R17 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.02995 0.00002 0.00000 0.00009 0.00009 2.03004 R20 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A2 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 A3 1.51528 0.00000 0.00000 -0.00015 -0.00015 1.51512 A4 1.51569 -0.00001 0.00000 -0.00052 -0.00052 1.51517 A5 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A6 1.86641 -0.00001 0.00000 -0.00001 -0.00001 1.86640 A7 1.86635 0.00000 0.00000 0.00007 0.00007 1.86641 A8 0.95653 0.00000 0.00000 -0.00004 -0.00004 0.95649 A9 2.07469 0.00001 0.00000 0.00005 0.00005 2.07474 A10 2.07715 -0.00001 0.00000 -0.00009 -0.00009 2.07706 A11 1.77769 0.00001 0.00000 -0.00005 -0.00005 1.77763 A12 1.98648 0.00000 0.00000 0.00004 0.00004 1.98653 A13 2.14094 0.00000 0.00000 0.00002 0.00002 2.14095 A14 1.75520 0.00000 0.00000 0.00006 0.00006 1.75526 A15 1.49274 0.00000 0.00000 0.00019 0.00019 1.49293 A16 2.07466 0.00001 0.00000 0.00009 0.00009 2.07475 A17 2.07706 0.00000 0.00000 0.00005 0.00005 2.07711 A18 1.98656 -0.00001 0.00000 -0.00006 -0.00006 1.98650 A19 2.14096 0.00000 0.00000 0.00001 0.00001 2.14097 A20 1.49323 0.00000 0.00000 -0.00027 -0.00027 1.49295 A21 2.06289 0.00000 0.00000 -0.00004 -0.00004 2.06285 A22 2.06285 0.00000 0.00000 -0.00001 -0.00001 2.06285 A23 2.10317 0.00000 0.00000 -0.00006 -0.00006 2.10310 A24 2.07477 0.00000 0.00000 -0.00006 -0.00006 2.07472 A25 2.07719 -0.00001 0.00000 -0.00010 -0.00010 2.07709 A26 1.98655 0.00000 0.00000 -0.00002 -0.00002 1.98653 A27 1.77774 0.00000 0.00000 -0.00008 -0.00008 1.77766 A28 1.75548 0.00000 0.00000 -0.00024 -0.00024 1.75524 A29 1.57980 0.00000 0.00000 -0.00021 -0.00021 1.57959 A30 2.14075 0.00000 0.00000 0.00014 0.00014 2.14089 A31 1.49305 -0.00001 0.00000 -0.00013 -0.00013 1.49291 A32 2.07481 -0.00001 0.00000 -0.00010 -0.00010 2.07471 A33 2.07702 0.00000 0.00000 0.00004 0.00004 2.07706 A34 1.98639 0.00001 0.00000 0.00019 0.00019 1.98658 A35 1.28214 0.00000 0.00000 -0.00024 -0.00024 1.28189 A36 0.99600 0.00000 0.00000 -0.00010 -0.00010 0.99590 A37 1.28177 0.00000 0.00000 0.00009 0.00009 1.28186 D1 2.87041 0.00001 0.00000 0.00062 0.00062 2.87103 D2 0.31498 0.00001 0.00000 0.00059 0.00059 0.31556 D3 -1.59280 0.00001 0.00000 0.00058 0.00058 -1.59221 D4 -0.62540 0.00001 0.00000 0.00032 0.00032 -0.62508 D5 3.10235 0.00001 0.00000 0.00029 0.00029 3.10264 D6 1.19458 0.00001 0.00000 0.00028 0.00028 1.19486 D7 -1.74437 0.00000 0.00000 0.00040 0.00040 -1.74397 D8 1.98338 0.00001 0.00000 0.00037 0.00037 1.98374 D9 0.07560 0.00000 0.00000 0.00036 0.00036 0.07597 D10 -2.87093 0.00000 0.00000 -0.00014 -0.00014 -2.87107 D11 -0.31554 0.00000 0.00000 0.00000 0.00000 -0.31555 D12 0.62486 0.00000 0.00000 0.00018 0.00018 0.62504 D13 -3.10294 0.00000 0.00000 0.00032 0.00032 -3.10262 D14 1.74344 0.00000 0.00000 0.00045 0.00045 1.74388 D15 -1.98436 0.00001 0.00000 0.00058 0.00058 -1.98378 D16 -3.09446 0.00000 0.00000 -0.00035 -0.00035 -3.09481 D17 1.11983 0.00000 0.00000 -0.00021 -0.00021 1.11962 D18 1.64624 0.00001 0.00000 0.00017 0.00017 1.64642 D19 3.09507 0.00000 0.00000 -0.00018 -0.00018 3.09489 D20 -1.11921 0.00000 0.00000 -0.00034 -0.00034 -1.11955 D21 -1.64643 0.00000 0.00000 0.00000 0.00000 -1.64643 D22 -0.95908 0.00000 0.00000 -0.00037 -0.00037 -0.95945 D23 -3.10418 0.00000 0.00000 -0.00029 -0.00029 -3.10447 D24 -3.10419 0.00001 0.00000 -0.00028 -0.00027 -3.10446 D25 1.03391 0.00001 0.00000 -0.00020 -0.00020 1.03370 D26 -0.15857 -0.00001 0.00000 -0.00053 -0.00053 -0.15910 D27 -2.17540 0.00000 0.00000 -0.00027 -0.00027 -2.17568 D28 -2.87115 0.00000 0.00000 0.00012 0.00012 -2.87103 D29 -0.31534 0.00000 0.00000 -0.00021 -0.00021 -0.31555 D30 0.62456 0.00001 0.00000 0.00046 0.00046 0.62503 D31 -3.10281 0.00000 0.00000 0.00013 0.00013 -3.10268 D32 -1.59269 0.00000 0.00000 0.00038 0.00038 -1.59231 D33 -1.17146 0.00001 0.00000 0.00033 0.00033 -1.17114 D34 2.87064 0.00001 0.00000 0.00035 0.00035 2.87099 D35 0.31542 0.00000 0.00000 0.00005 0.00005 0.31547 D36 1.19479 0.00000 0.00000 0.00003 0.00003 1.19482 D37 1.61602 0.00000 0.00000 -0.00002 -0.00002 1.61600 D38 -0.62507 0.00000 0.00000 0.00000 0.00000 -0.62507 D39 3.10290 -0.00001 0.00000 -0.00030 -0.00030 3.10260 D40 -1.38642 -0.00001 0.00000 -0.00022 -0.00022 -1.38664 D41 -1.87333 -0.00001 0.00000 -0.00031 -0.00031 -1.87365 D42 2.31199 0.00000 0.00000 0.00012 0.00012 2.31212 D43 1.82508 0.00000 0.00000 0.00003 0.00003 1.82510 D44 -0.55856 0.00000 0.00000 0.00030 0.00030 -0.55826 D45 1.38661 0.00000 0.00000 0.00001 0.00001 1.38663 D46 -2.31237 0.00001 0.00000 0.00026 0.00026 -2.31211 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-4.069247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7771 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,6) 1.076 -DE/DX = 0.0 ! ! R8 R(3,12) 2.0205 -DE/DX = 0.0 ! ! R9 R(3,15) 2.3922 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,8) 1.076 -DE/DX = 0.0 ! ! R12 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3923 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(11,14) 1.076 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R20 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1966 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1903 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.819 -DE/DX = 0.0 ! ! A4 A(2,1,15) 86.8428 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.5017 -DE/DX = 0.0 ! ! A6 A(3,1,13) 106.9373 -DE/DX = 0.0 ! ! A7 A(4,1,15) 106.9339 -DE/DX = 0.0 ! ! A8 A(13,1,15) 54.8052 -DE/DX = 0.0 ! ! A9 A(1,3,5) 118.8709 -DE/DX = 0.0 ! ! A10 A(1,3,6) 119.0117 -DE/DX = 0.0 ! ! A11 A(1,3,12) 101.8539 -DE/DX = 0.0 ! ! A12 A(5,3,6) 113.8171 -DE/DX = 0.0 ! ! A13 A(5,3,15) 122.6667 -DE/DX = 0.0 ! ! A14 A(6,3,12) 100.5654 -DE/DX = 0.0 ! ! A15 A(6,3,15) 85.5276 -DE/DX = 0.0 ! ! A16 A(1,4,7) 118.8694 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.0065 -DE/DX = 0.0 ! ! A18 A(7,4,8) 113.8215 -DE/DX = 0.0 ! ! A19 A(7,4,13) 122.6678 -DE/DX = 0.0 ! ! A20 A(8,4,13) 85.5555 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.1949 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.1927 -DE/DX = 0.0 ! ! A23 A(11,9,12) 120.5027 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8758 -DE/DX = 0.0 ! ! A25 A(9,11,14) 119.0142 -DE/DX = 0.0 ! ! A26 A(13,11,14) 113.8208 -DE/DX = 0.0 ! ! A27 A(3,12,9) 101.8569 -DE/DX = 0.0 ! ! A28 A(3,12,16) 100.5816 -DE/DX = 0.0 ! ! A29 A(5,12,9) 90.516 -DE/DX = 0.0 ! ! A30 A(5,12,15) 122.6561 -DE/DX = 0.0 ! ! A31 A(5,12,16) 85.5452 -DE/DX = 0.0 ! ! A32 A(9,12,15) 118.8778 -DE/DX = 0.0 ! ! A33 A(9,12,16) 119.0047 -DE/DX = 0.0 ! ! A34 A(15,12,16) 113.8115 -DE/DX = 0.0 ! ! A35 A(1,13,11) 73.4609 -DE/DX = 0.0 ! ! A36 A(4,13,11) 57.0668 -DE/DX = 0.0 ! ! A37 A(1,15,12) 73.4397 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.4625 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0469 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -91.2606 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) -35.8326 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) 177.7517 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 68.4443 -DE/DX = 0.0 ! ! D7 D(13,1,3,5) -99.9452 -DE/DX = 0.0 ! ! D8 D(13,1,3,6) 113.6391 -DE/DX = 0.0 ! ! D9 D(13,1,3,12) 4.3317 -DE/DX = 0.0 ! ! D10 D(2,1,4,7) -164.492 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -18.0792 -DE/DX = 0.0 ! ! D12 D(3,1,4,7) 35.8018 -DE/DX = 0.0 ! ! D13 D(3,1,4,8) -177.7853 -DE/DX = 0.0 ! ! D14 D(15,1,4,7) 99.8915 -DE/DX = 0.0 ! ! D15 D(15,1,4,8) -113.6957 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) -177.2992 -DE/DX = 0.0 ! ! D17 D(3,1,13,11) 64.1616 -DE/DX = 0.0 ! ! D18 D(15,1,13,11) 94.3226 -DE/DX = 0.0 ! ! D19 D(2,1,15,12) 177.3342 -DE/DX = 0.0 ! ! D20 D(4,1,15,12) -64.126 -DE/DX = 0.0 ! ! D21 D(13,1,15,12) -94.3336 -DE/DX = 0.0 ! ! D22 D(1,3,12,9) -54.9515 -DE/DX = 0.0 ! ! D23 D(1,3,12,16) -177.8563 -DE/DX = 0.0 ! ! D24 D(6,3,12,9) -177.8568 -DE/DX = 0.0 ! ! D25 D(6,3,12,16) 59.2384 -DE/DX = 0.0 ! ! D26 D(7,4,13,11) -9.0854 -DE/DX = 0.0 ! ! D27 D(8,4,13,11) -124.6413 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -164.5047 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) -18.0675 -DE/DX = 0.0 ! ! D30 D(12,9,11,13) 35.7848 -DE/DX = 0.0 ! ! D31 D(12,9,11,14) -177.7779 -DE/DX = 0.0 ! ! D32 D(10,9,12,3) -91.2543 -DE/DX = 0.0 ! ! D33 D(10,9,12,5) -67.1198 -DE/DX = 0.0 ! ! D34 D(10,9,12,15) 164.4753 -DE/DX = 0.0 ! ! D35 D(10,9,12,16) 18.072 -DE/DX = 0.0 ! ! D36 D(11,9,12,3) 68.4567 -DE/DX = 0.0 ! ! D37 D(11,9,12,5) 92.5911 -DE/DX = 0.0 ! ! D38 D(11,9,12,15) -35.8138 -DE/DX = 0.0 ! ! D39 D(11,9,12,16) 177.7829 -DE/DX = 0.0 ! ! D40 D(9,11,13,1) -79.4358 -DE/DX = 0.0 ! ! D41 D(9,11,13,4) -107.3341 -DE/DX = 0.0 ! ! D42 D(14,11,13,1) 132.4675 -DE/DX = 0.0 ! ! D43 D(14,11,13,4) 104.5692 -DE/DX = 0.0 ! ! D44 D(5,12,15,1) -32.0032 -DE/DX = 0.0 ! ! D45 D(9,12,15,1) 79.447 -DE/DX = 0.0 ! ! D46 D(16,12,15,1) -132.4889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783322 -0.071659 -2.036028 2 1 0 1.380638 -0.044570 -3.033304 3 6 0 1.765941 -1.281740 -1.353720 4 6 0 1.901944 1.126761 -1.343377 5 1 0 2.377760 -1.392055 -0.477654 6 1 0 1.636408 -2.193126 -1.910812 7 1 0 2.521476 1.159829 -0.466414 8 1 0 1.876643 2.051605 -1.892712 9 6 0 0.114775 0.012813 0.308681 10 1 0 0.517565 -0.013898 1.305927 11 6 0 0.131854 1.222689 -0.373937 12 6 0 -0.003790 -1.185824 -0.383611 13 1 0 -0.479529 1.332509 -1.250397 14 1 0 0.260920 2.134302 0.182897 15 1 0 -0.623577 -1.219433 -1.260337 16 1 0 0.021793 -2.110498 0.166009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389295 2.121332 0.000000 4 C 1.389261 2.121233 2.412360 0.000000 5 H 2.127282 3.056356 1.074235 2.705607 0.000000 6 H 2.130231 2.437560 1.075991 3.378482 1.801460 7 H 2.127233 3.056307 2.705439 1.074234 2.555952 8 H 2.130140 2.437400 3.378454 1.075985 3.756633 9 C 2.879035 3.574152 2.676899 2.676592 2.777243 10 H 3.574092 4.424337 3.199935 3.199440 2.922465 11 C 2.676795 3.199631 3.146804 2.020454 3.448440 12 C 2.676867 3.199996 2.020460 3.146589 2.392311 13 H 2.776581 2.921528 3.447768 2.392152 4.022994 14 H 3.479597 4.042919 4.036783 2.457155 4.165636 15 H 2.777093 2.922429 2.392153 3.448156 3.106511 16 H 3.479773 4.043529 2.457329 4.036467 2.545789 6 7 8 9 10 6 H 0.000000 7 H 3.756586 0.000000 8 H 4.251562 1.801499 0.000000 9 C 3.479610 2.776441 3.479508 0.000000 10 H 4.043297 2.921384 4.042855 1.075850 0.000000 11 C 4.036516 2.392237 2.457247 1.389266 2.121288 12 C 2.457082 3.447595 4.036627 1.389264 2.121263 13 H 4.164546 3.106522 2.545823 2.127327 3.056436 14 H 5.000221 2.545842 2.631644 2.130233 2.437586 15 H 2.545334 4.022755 4.165415 2.127302 3.056343 16 H 2.631919 4.164543 5.000190 2.130130 2.437403 11 12 13 14 15 11 C 0.000000 12 C 2.412349 0.000000 13 H 1.074259 2.705484 0.000000 14 H 1.075992 3.378496 1.801519 0.000000 15 H 2.705614 1.074204 2.556024 3.756701 0.000000 16 H 3.378431 1.075992 3.756572 4.251563 1.801378 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 -1.412516 -0.000946 -0.277634 2 1 0 -1.804665 -0.001441 -1.279466 3 6 0 -0.977872 1.205639 0.256575 4 6 0 -0.976194 -1.206720 0.256948 5 1 0 -0.823956 1.277800 1.317275 6 1 0 -1.302013 2.124963 -0.198982 7 1 0 -0.821706 -1.278151 1.317612 8 1 0 -1.299538 -2.126598 -0.198043 9 6 0 1.412456 0.000784 0.277676 10 1 0 1.804522 0.000896 1.279543 11 6 0 0.977811 -1.205579 -0.256957 12 6 0 0.976332 1.206770 -0.256598 13 1 0 0.823288 -1.277268 -1.317624 14 1 0 1.302121 -2.125101 0.198083 15 1 0 0.822170 1.278755 -1.317243 16 1 0 1.299674 2.126462 0.198787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907115 4.0336607 2.4716192 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12137 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41956 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61268 1.62736 1.67681 Alpha virt. eigenvalues -- 1.77725 1.95840 2.00054 2.28239 2.30812 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303785 0.407689 0.438449 0.438449 -0.049735 -0.044475 2 H 0.407689 0.468717 -0.042361 -0.042380 0.002274 -0.002378 3 C 0.438449 -0.042361 5.373059 -0.112851 0.397087 0.387637 4 C 0.438449 -0.042380 -0.112851 5.373177 0.000554 0.003385 5 H -0.049735 0.002274 0.397087 0.000554 0.474393 -0.024081 6 H -0.044475 -0.002378 0.387637 0.003385 -0.024081 0.471771 7 H -0.049742 0.002275 0.000557 0.397089 0.001855 -0.000042 8 H -0.044482 -0.002378 0.003385 0.387647 -0.000042 -0.000062 9 C -0.052651 0.000010 -0.055788 -0.055830 -0.006387 0.001084 10 H 0.000010 0.000004 0.000218 0.000215 0.000397 -0.000016 11 C -0.055806 0.000214 -0.018442 0.093295 0.000460 0.000187 12 C -0.055797 0.000218 0.093336 -0.018447 -0.020998 -0.010550 13 H -0.006392 0.000398 0.000461 -0.021009 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010545 -0.000011 0.000000 15 H -0.006386 0.000396 -0.021006 0.000461 0.000959 -0.000563 16 H 0.001083 -0.000016 -0.010540 0.000187 -0.000563 -0.000292 7 8 9 10 11 12 1 C -0.049742 -0.044482 -0.052651 0.000010 -0.055806 -0.055797 2 H 0.002275 -0.002378 0.000010 0.000004 0.000214 0.000218 3 C 0.000557 0.003385 -0.055788 0.000218 -0.018442 0.093336 4 C 0.397089 0.387647 -0.055830 0.000215 0.093295 -0.018447 5 H 0.001855 -0.000042 -0.006387 0.000397 0.000460 -0.020998 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010550 7 H 0.474402 -0.024072 -0.006397 0.000398 -0.021009 0.000461 8 H -0.024072 0.471748 0.001083 -0.000016 -0.010547 0.000187 9 C -0.006397 0.001083 5.303764 0.407688 0.438457 0.438443 10 H 0.000398 -0.000016 0.407688 0.468695 -0.042367 -0.042368 11 C -0.021009 -0.010547 0.438457 -0.042367 5.373135 -0.112846 12 C 0.000461 0.000187 0.438443 -0.042368 -0.112846 5.373077 13 H 0.000959 -0.000562 -0.049729 0.002273 0.397089 0.000556 14 H -0.000562 -0.000292 -0.044474 -0.002376 0.387642 0.003384 15 H -0.000005 -0.000011 -0.049725 0.002274 0.000554 0.397089 16 H -0.000011 0.000000 -0.044487 -0.002379 0.003386 0.387645 13 14 15 16 1 C -0.006392 0.001083 -0.006386 0.001083 2 H 0.000398 -0.000016 0.000396 -0.000016 3 C 0.000461 0.000187 -0.021006 -0.010540 4 C -0.021009 -0.010545 0.000461 0.000187 5 H -0.000005 -0.000011 0.000959 -0.000563 6 H -0.000011 0.000000 -0.000563 -0.000292 7 H 0.000959 -0.000562 -0.000005 -0.000011 8 H -0.000562 -0.000292 -0.000011 0.000000 9 C -0.049729 -0.044474 -0.049725 -0.044487 10 H 0.002273 -0.002376 0.002274 -0.002379 11 C 0.397089 0.387642 0.000554 0.003386 12 C 0.000556 0.003384 0.397089 0.387645 13 H 0.474374 -0.024072 0.001854 -0.000042 14 H -0.024072 0.471730 -0.000042 -0.000062 15 H 0.001854 -0.000042 0.474388 -0.024088 16 H -0.000042 -0.000062 -0.024088 0.471786 Mulliken atomic charges: 1 1 C -0.225082 2 H 0.207335 3 C -0.433387 4 C -0.433397 5 H 0.223844 6 H 0.218407 7 H 0.223843 8 H 0.218414 9 C -0.225061 10 H 0.207350 11 C -0.433401 12 C -0.433391 13 H 0.223856 14 H 0.218426 15 H 0.223852 16 H 0.218393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017748 3 C 0.008863 4 C 0.008861 9 C -0.017711 11 C 0.008880 12 C 0.008854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6419 ZZ= -36.8772 XY= -0.0051 XZ= 2.0262 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3221 ZZ= 2.0868 XY= -0.0051 XZ= 2.0262 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0023 ZZZ= 0.0005 XYY= 0.0010 XXY= -0.0010 XXZ= 0.0003 XZZ= -0.0002 YZZ= 0.0015 YYZ= -0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6379 YYYY= -308.2178 ZZZZ= -86.4953 XXXY= -0.0328 XXXZ= 13.2451 YYYX= -0.0102 YYYZ= 0.0050 ZZZX= 2.6552 ZZZY= 0.0024 XXYY= -111.4809 XXZZ= -73.4626 YYZZ= -68.8260 XXYZ= 0.0038 YYXZ= 4.0252 ZZXY= -0.0014 N-N= 2.317589638045D+02 E-N=-1.001858808148D+03 KE= 2.312267137694D+02 1|1|UNPC-CH-LAPTOP-21|FTS|RHF|3-21G|C6H10|JDP07|11-Dec-2009|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair Normal Optim isation||0,1|C,1.7833224972,-0.0716589631,-2.0360275857|H,1.3806380961 ,-0.0445702952,-3.0333038227|C,1.765940729,-1.2817397378,-1.3537195027 |C,1.9019440024,1.1267608358,-1.3433773062|H,2.3777595686,-1.392054861 4,-0.4776544245|H,1.6364082354,-2.1931261393,-1.9108120426|H,2.5214758 221,1.1598291337,-0.4664140095|H,1.8766429401,2.0516045664,-1.89271161 49|C,0.114775107,0.0128133334,0.3086806097|H,0.5175653195,-0.013897919 4,1.3059265011|C,0.1318539621,1.2226894554,-0.3739373123|C,-0.00379008 08,-1.1858235694,-0.3836106902|H,-0.4795293598,1.3325089474,-1.2503972 867|H,0.260920343,2.1343015591,0.1828968647|H,-0.6235769126,-1.2194334 574,-1.2603373689|H,0.0217929206,-2.1104981381,0.1660093512||Version=I A32W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD=9.522e-009|RMSF=1.294e- 005|Dipole=-0.0000682,0.0001253,0.0000654|Quadrupole=-2.8779605,2.4540 574,0.4239031,0.2907852,2.6946567,-0.143694|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:41:41 2009. 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=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=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=1,18=20,30=1/3; 99//99; ------------------------- Chair Normal Optimisation ------------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jdp07\Desktop\Chair Normal Optimisation.chk Charge = 0 Multiplicity = 1 C,0,1.7833224972,-0.0716589631,-2.0360275857 H,0,1.3806380961,-0.0445702952,-3.0333038227 C,0,1.765940729,-1.2817397378,-1.3537195027 C,0,1.9019440024,1.1267608358,-1.3433773062 H,0,2.3777595686,-1.3920548614,-0.4776544245 H,0,1.6364082354,-2.1931261393,-1.9108120426 H,0,2.5214758221,1.1598291337,-0.4664140095 H,0,1.8766429401,2.0516045664,-1.8927116149 C,0,0.114775107,0.0128133334,0.3086806097 H,0,0.5175653195,-0.0138979194,1.3059265011 C,0,0.1318539621,1.2226894554,-0.3739373123 C,0,-0.0037900808,-1.1858235694,-0.3836106902 H,0,-0.4795293598,1.3325089474,-1.2503972867 H,0,0.260920343,2.1343015591,0.1828968647 H,0,-0.6235769126,-1.2194334574,-1.2603373689 H,0,0.0217929206,-2.1104981381,0.1660093512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7766 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.7771 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,12) 2.0205 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3923 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1966 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1903 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.819 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 86.8428 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.5017 calculate D2E/DX2 analytically ! ! A6 A(3,1,13) 106.9373 calculate D2E/DX2 analytically ! ! A7 A(4,1,15) 106.9339 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 54.8052 calculate D2E/DX2 analytically ! ! A9 A(1,3,5) 118.8709 calculate D2E/DX2 analytically ! ! A10 A(1,3,6) 119.0117 calculate D2E/DX2 analytically ! ! A11 A(1,3,12) 101.8539 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 113.8171 calculate D2E/DX2 analytically ! ! A13 A(5,3,15) 122.6667 calculate D2E/DX2 analytically ! ! A14 A(6,3,12) 100.5654 calculate D2E/DX2 analytically ! ! A15 A(6,3,15) 85.5276 calculate D2E/DX2 analytically ! ! A16 A(1,4,7) 118.8694 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.0065 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 113.8215 calculate D2E/DX2 analytically ! ! A19 A(7,4,13) 122.6678 calculate D2E/DX2 analytically ! ! A20 A(8,4,13) 85.5555 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 118.1949 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.1927 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 120.5027 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.8758 calculate D2E/DX2 analytically ! ! A25 A(9,11,14) 119.0142 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 113.8208 calculate D2E/DX2 analytically ! ! A27 A(3,12,9) 101.8569 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 100.5816 calculate D2E/DX2 analytically ! ! A29 A(5,12,9) 90.516 calculate D2E/DX2 analytically ! ! A30 A(5,12,15) 122.6561 calculate D2E/DX2 analytically ! ! A31 A(5,12,16) 85.5452 calculate D2E/DX2 analytically ! ! A32 A(9,12,15) 118.8778 calculate D2E/DX2 analytically ! ! A33 A(9,12,16) 119.0047 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 113.8115 calculate D2E/DX2 analytically ! ! A35 A(1,13,11) 73.4609 calculate D2E/DX2 analytically ! ! A36 A(4,13,11) 57.0668 calculate D2E/DX2 analytically ! ! A37 A(1,15,12) 73.4397 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.4625 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.0469 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -91.2606 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,5) -35.8326 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,6) 177.7517 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,12) 68.4443 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,5) -99.9452 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,6) 113.6391 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,12) 4.3317 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,7) -164.492 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -18.0792 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,7) 35.8018 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,8) -177.7853 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,7) 99.8915 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,8) -113.6957 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,11) -177.2992 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,11) 64.1616 calculate D2E/DX2 analytically ! ! D18 D(15,1,13,11) 94.3226 calculate D2E/DX2 analytically ! ! D19 D(2,1,15,12) 177.3342 calculate D2E/DX2 analytically ! ! D20 D(4,1,15,12) -64.126 calculate D2E/DX2 analytically ! ! D21 D(13,1,15,12) -94.3336 calculate D2E/DX2 analytically ! ! D22 D(1,3,12,9) -54.9515 calculate D2E/DX2 analytically ! ! D23 D(1,3,12,16) -177.8563 calculate D2E/DX2 analytically ! ! D24 D(6,3,12,9) -177.8568 calculate D2E/DX2 analytically ! ! D25 D(6,3,12,16) 59.2384 calculate D2E/DX2 analytically ! ! D26 D(7,4,13,11) -9.0854 calculate D2E/DX2 analytically ! ! D27 D(8,4,13,11) -124.6413 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -164.5047 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) -18.0675 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,13) 35.7848 calculate D2E/DX2 analytically ! ! D31 D(12,9,11,14) -177.7779 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,3) -91.2543 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,5) -67.1198 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,15) 164.4753 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,16) 18.072 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,3) 68.4567 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,5) 92.5911 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,15) -35.8138 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,16) 177.7829 calculate D2E/DX2 analytically ! ! D40 D(9,11,13,1) -79.4358 calculate D2E/DX2 analytically ! ! D41 D(9,11,13,4) -107.3341 calculate D2E/DX2 analytically ! ! D42 D(14,11,13,1) 132.4675 calculate D2E/DX2 analytically ! ! D43 D(14,11,13,4) 104.5692 calculate D2E/DX2 analytically ! ! D44 D(5,12,15,1) -32.0032 calculate D2E/DX2 analytically ! ! D45 D(9,12,15,1) 79.447 calculate D2E/DX2 analytically ! ! D46 D(16,12,15,1) -132.4889 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 1.783322 -0.071659 -2.036028 2 1 0 1.380638 -0.044570 -3.033304 3 6 0 1.765941 -1.281740 -1.353720 4 6 0 1.901944 1.126761 -1.343377 5 1 0 2.377760 -1.392055 -0.477654 6 1 0 1.636408 -2.193126 -1.910812 7 1 0 2.521476 1.159829 -0.466414 8 1 0 1.876643 2.051605 -1.892712 9 6 0 0.114775 0.012813 0.308681 10 1 0 0.517565 -0.013898 1.305927 11 6 0 0.131854 1.222689 -0.373937 12 6 0 -0.003790 -1.185824 -0.383611 13 1 0 -0.479529 1.332509 -1.250397 14 1 0 0.260920 2.134302 0.182897 15 1 0 -0.623577 -1.219433 -1.260337 16 1 0 0.021793 -2.110498 0.166009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389295 2.121332 0.000000 4 C 1.389261 2.121233 2.412360 0.000000 5 H 2.127282 3.056356 1.074235 2.705607 0.000000 6 H 2.130231 2.437560 1.075991 3.378482 1.801460 7 H 2.127233 3.056307 2.705439 1.074234 2.555952 8 H 2.130140 2.437400 3.378454 1.075985 3.756633 9 C 2.879035 3.574152 2.676899 2.676592 2.777243 10 H 3.574092 4.424337 3.199935 3.199440 2.922465 11 C 2.676795 3.199631 3.146804 2.020454 3.448440 12 C 2.676867 3.199996 2.020460 3.146589 2.392311 13 H 2.776581 2.921528 3.447768 2.392152 4.022994 14 H 3.479597 4.042919 4.036783 2.457155 4.165636 15 H 2.777093 2.922429 2.392153 3.448156 3.106511 16 H 3.479773 4.043529 2.457329 4.036467 2.545789 6 7 8 9 10 6 H 0.000000 7 H 3.756586 0.000000 8 H 4.251562 1.801499 0.000000 9 C 3.479610 2.776441 3.479508 0.000000 10 H 4.043297 2.921384 4.042855 1.075850 0.000000 11 C 4.036516 2.392237 2.457247 1.389266 2.121288 12 C 2.457082 3.447595 4.036627 1.389264 2.121263 13 H 4.164546 3.106522 2.545823 2.127327 3.056436 14 H 5.000221 2.545842 2.631644 2.130233 2.437586 15 H 2.545334 4.022755 4.165415 2.127302 3.056343 16 H 2.631919 4.164543 5.000190 2.130130 2.437403 11 12 13 14 15 11 C 0.000000 12 C 2.412349 0.000000 13 H 1.074259 2.705484 0.000000 14 H 1.075992 3.378496 1.801519 0.000000 15 H 2.705614 1.074204 2.556024 3.756701 0.000000 16 H 3.378431 1.075992 3.756572 4.251563 1.801378 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 -1.412516 -0.000946 -0.277634 2 1 0 -1.804665 -0.001441 -1.279466 3 6 0 -0.977872 1.205639 0.256575 4 6 0 -0.976194 -1.206720 0.256948 5 1 0 -0.823956 1.277800 1.317275 6 1 0 -1.302013 2.124963 -0.198982 7 1 0 -0.821706 -1.278151 1.317612 8 1 0 -1.299538 -2.126598 -0.198043 9 6 0 1.412456 0.000784 0.277676 10 1 0 1.804522 0.000896 1.279543 11 6 0 0.977811 -1.205579 -0.256957 12 6 0 0.976332 1.206770 -0.256598 13 1 0 0.823288 -1.277268 -1.317624 14 1 0 1.302121 -2.125101 0.198083 15 1 0 0.822170 1.278755 -1.317243 16 1 0 1.299674 2.126462 0.198787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907115 4.0336607 2.4716192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7589638045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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: C:\Documents and Settings\jdp07\De sktop\Chair Normal Optimisation.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=4687201. SCF Done: E(RHF) = -231.619322439 A.U. after 1 cycles Convg = 0.1862D-08 -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=4652204. 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= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.15D-12 7.37D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.60D-13 2.56D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.67D-14 6.76D-08. Inverted reduced A of dimension 30 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=4652396. 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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 299 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34112 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53029 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12137 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28951 1.29579 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41956 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61268 1.62736 1.67681 Alpha virt. eigenvalues -- 1.77725 1.95840 2.00054 2.28239 2.30812 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303785 0.407689 0.438449 0.438449 -0.049735 -0.044475 2 H 0.407689 0.468717 -0.042361 -0.042380 0.002274 -0.002378 3 C 0.438449 -0.042361 5.373059 -0.112851 0.397087 0.387637 4 C 0.438449 -0.042380 -0.112851 5.373177 0.000554 0.003385 5 H -0.049735 0.002274 0.397087 0.000554 0.474393 -0.024081 6 H -0.044475 -0.002378 0.387637 0.003385 -0.024081 0.471771 7 H -0.049742 0.002275 0.000557 0.397089 0.001855 -0.000042 8 H -0.044482 -0.002378 0.003385 0.387647 -0.000042 -0.000062 9 C -0.052651 0.000010 -0.055788 -0.055830 -0.006387 0.001084 10 H 0.000010 0.000004 0.000218 0.000215 0.000397 -0.000016 11 C -0.055806 0.000214 -0.018442 0.093295 0.000460 0.000187 12 C -0.055797 0.000218 0.093336 -0.018447 -0.020998 -0.010550 13 H -0.006392 0.000398 0.000461 -0.021009 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010545 -0.000011 0.000000 15 H -0.006386 0.000396 -0.021006 0.000461 0.000959 -0.000563 16 H 0.001083 -0.000016 -0.010540 0.000187 -0.000563 -0.000292 7 8 9 10 11 12 1 C -0.049742 -0.044482 -0.052651 0.000010 -0.055806 -0.055797 2 H 0.002275 -0.002378 0.000010 0.000004 0.000214 0.000218 3 C 0.000557 0.003385 -0.055788 0.000218 -0.018442 0.093336 4 C 0.397089 0.387647 -0.055830 0.000215 0.093295 -0.018447 5 H 0.001855 -0.000042 -0.006387 0.000397 0.000460 -0.020998 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010550 7 H 0.474402 -0.024072 -0.006397 0.000398 -0.021009 0.000461 8 H -0.024072 0.471748 0.001083 -0.000016 -0.010547 0.000187 9 C -0.006397 0.001083 5.303764 0.407688 0.438457 0.438443 10 H 0.000398 -0.000016 0.407688 0.468695 -0.042367 -0.042368 11 C -0.021009 -0.010547 0.438457 -0.042367 5.373135 -0.112846 12 C 0.000461 0.000187 0.438443 -0.042368 -0.112846 5.373077 13 H 0.000959 -0.000562 -0.049729 0.002273 0.397089 0.000556 14 H -0.000562 -0.000292 -0.044474 -0.002376 0.387642 0.003384 15 H -0.000005 -0.000011 -0.049725 0.002274 0.000554 0.397089 16 H -0.000011 0.000000 -0.044487 -0.002379 0.003386 0.387645 13 14 15 16 1 C -0.006392 0.001083 -0.006386 0.001083 2 H 0.000398 -0.000016 0.000396 -0.000016 3 C 0.000461 0.000187 -0.021006 -0.010540 4 C -0.021009 -0.010545 0.000461 0.000187 5 H -0.000005 -0.000011 0.000959 -0.000563 6 H -0.000011 0.000000 -0.000563 -0.000292 7 H 0.000959 -0.000562 -0.000005 -0.000011 8 H -0.000562 -0.000292 -0.000011 0.000000 9 C -0.049729 -0.044474 -0.049725 -0.044487 10 H 0.002273 -0.002376 0.002274 -0.002379 11 C 0.397089 0.387642 0.000554 0.003386 12 C 0.000556 0.003384 0.397089 0.387645 13 H 0.474374 -0.024072 0.001854 -0.000042 14 H -0.024072 0.471730 -0.000042 -0.000062 15 H 0.001854 -0.000042 0.474388 -0.024088 16 H -0.000042 -0.000062 -0.024088 0.471786 Mulliken atomic charges: 1 1 C -0.225082 2 H 0.207335 3 C -0.433387 4 C -0.433397 5 H 0.223844 6 H 0.218407 7 H 0.223843 8 H 0.218414 9 C -0.225061 10 H 0.207350 11 C -0.433401 12 C -0.433391 13 H 0.223856 14 H 0.218426 15 H 0.223852 16 H 0.218393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017748 3 C 0.008863 4 C 0.008861 9 C -0.017711 11 C 0.008880 12 C 0.008854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212464 2 H 0.027442 3 C 0.084238 4 C 0.084234 5 H -0.009729 6 H 0.018005 7 H -0.009737 8 H 0.018027 9 C -0.212403 10 H 0.027452 11 C 0.084139 12 C 0.084175 13 H -0.009708 14 H 0.018053 15 H -0.009724 16 H 0.018000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185022 2 H 0.000000 3 C 0.092515 4 C 0.092523 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184951 10 H 0.000000 11 C 0.092485 12 C 0.092451 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3728 YY= -35.6419 ZZ= -36.8772 XY= -0.0051 XZ= 2.0262 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4089 YY= 3.3221 ZZ= 2.0868 XY= -0.0051 XZ= 2.0262 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0023 ZZZ= 0.0005 XYY= 0.0010 XXY= -0.0010 XXZ= 0.0003 XZZ= -0.0002 YZZ= 0.0015 YYZ= -0.0012 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6379 YYYY= -308.2178 ZZZZ= -86.4953 XXXY= -0.0328 XXXZ= 13.2451 YYYX= -0.0102 YYYZ= 0.0050 ZZZX= 2.6552 ZZZY= 0.0024 XXYY= -111.4809 XXZZ= -73.4626 YYZZ= -68.8260 XXYZ= 0.0038 YYXZ= 4.0252 ZZXY= -0.0014 N-N= 2.317589638045D+02 E-N=-1.001858808033D+03 KE= 2.312267137316D+02 Exact polarizability: 64.163 -0.005 70.941 5.804 0.004 49.761 Approx polarizability: 63.867 -0.005 69.192 7.400 0.005 45.873 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 --- -817.9912 -2.0647 -0.0011 -0.0010 -0.0007 0.6774 Low frequencies --- 2.2050 209.5356 395.9801 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0430465 2.5569225 0.4526963 Diagonal vibrational hyperpolarizability: 0.0089692 0.0145673 -0.0009067 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 -- -817.9912 209.5356 395.9801 Red. masses -- 9.8836 2.2189 6.7657 Frc consts -- 3.8964 0.0574 0.6250 IR Inten -- 5.8558 1.5748 0.0000 Raman Activ -- 0.0000 0.0000 16.9125 Depolar (P) -- 0.5009 0.3442 0.3838 Depolar (U) -- 0.6675 0.5122 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1996 422.0131 497.0570 Red. masses -- 4.3760 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0003 6.3521 0.0000 Raman Activ -- 17.2199 0.0009 3.8829 Depolar (P) -- 0.7500 0.7473 0.5423 Depolar (U) -- 0.8571 0.8553 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 12 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0881 574.8162 876.1932 Red. masses -- 1.5774 2.6373 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2930 0.0000 171.7218 Raman Activ -- 0.0000 36.2090 0.0001 Depolar (P) -- 0.7418 0.7495 0.7035 Depolar (U) -- 0.8518 0.8568 0.8259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6234 905.2353 909.6284 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0009 30.2113 0.0018 Raman Activ -- 9.7526 0.0001 0.7402 Depolar (P) -- 0.7223 0.7026 0.7500 Depolar (U) -- 0.8388 0.8253 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.16 -0.21 -0.11 0.26 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 12 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.19 -0.07 14 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.20 0.11 0.25 15 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 16 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1401 1087.1527 1097.1023 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4807 0.0000 38.3955 Raman Activ -- 0.0000 36.3933 0.0000 Depolar (P) -- 0.5142 0.1282 0.4415 Depolar (U) -- 0.6792 0.2272 0.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 6 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4091 1135.3244 1137.2852 Red. masses -- 1.0524 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0001 4.2912 2.7780 Raman Activ -- 3.5604 0.0000 0.0000 Depolar (P) -- 0.7500 0.7234 0.4581 Depolar (U) -- 0.8571 0.8395 0.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 4 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 6 1 0.26 0.16 0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 8 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 12 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 14 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9064 1221.9434 1247.3457 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9806 12.6135 7.7108 Depolar (P) -- 0.6644 0.0864 0.7500 Depolar (U) -- 0.7984 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 5 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 7 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 13 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 15 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1415 1367.8121 1391.5429 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6088 2.1357 IR Inten -- 6.2026 2.9377 0.0000 Raman Activ -- 0.0000 0.0000 23.8858 Depolar (P) -- 0.7110 0.5373 0.2108 Depolar (U) -- 0.8311 0.6990 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 13 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8543 1414.4091 1575.2125 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0000 1.1714 4.9106 Raman Activ -- 26.1093 0.0006 0.0000 Depolar (P) -- 0.7500 0.7479 0.7494 Depolar (U) -- 0.8571 0.8558 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9556 1677.7042 1679.4537 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1979 11.5299 Raman Activ -- 18.3200 0.0000 0.0029 Depolar (P) -- 0.7500 0.6829 0.7471 Depolar (U) -- 0.8571 0.8116 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 6 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 13 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 14 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 15 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6981 1731.9764 3299.2283 Red. masses -- 1.2185 2.5164 1.0604 Frc consts -- 2.0280 4.4475 6.8008 IR Inten -- 0.0018 0.0000 18.8908 Raman Activ -- 18.7504 3.3313 0.2682 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 4 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.01 0.03 -0.01 5 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.23 6 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.10 0.30 -0.15 7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.28 8 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.12 -0.34 -0.18 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.01 -0.03 -0.01 12 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 13 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.28 14 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.12 0.35 -0.18 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.23 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.10 -0.29 -0.15 34 35 36 A A A Frequencies -- 3299.7310 3304.0264 3306.0945 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8398 6.8076 IR Inten -- 0.1019 0.0128 42.1512 Raman Activ -- 48.4683 148.8027 0.0424 Depolar (P) -- 0.7496 0.2697 0.4649 Depolar (U) -- 0.8568 0.4248 0.6347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 1 0.06 0.01 0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 6 1 -0.12 0.35 -0.18 -0.10 0.28 -0.15 0.11 -0.31 0.16 7 1 -0.05 0.01 -0.30 0.04 -0.01 0.24 0.05 -0.01 0.33 8 1 0.10 0.29 0.15 -0.11 -0.30 -0.16 -0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 13 1 -0.05 -0.01 -0.30 -0.04 -0.01 -0.23 -0.05 -0.01 -0.33 14 1 0.10 -0.30 0.16 0.10 -0.30 0.15 0.11 -0.30 0.16 15 1 0.06 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 16 1 -0.12 -0.34 -0.18 0.10 0.29 0.15 -0.11 -0.32 -0.17 37 38 39 A A A Frequencies -- 3316.9142 3319.4991 3372.5409 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4695 IR Inten -- 26.5819 0.0007 6.2342 Raman Activ -- 0.0004 320.3306 0.0107 Depolar (P) -- 0.7141 0.1411 0.4801 Depolar (U) -- 0.8332 0.2473 0.6487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 6 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 7 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.37 14 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 15 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1551 3378.5467 3383.0486 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4893 7.4997 IR Inten -- 0.0007 0.0066 43.2832 Raman Activ -- 123.5575 94.3886 0.0157 Depolar (P) -- 0.6467 0.7444 0.7462 Depolar (U) -- 0.7855 0.8535 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.01 0.00 0.03 -0.06 0.00 -0.16 3 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 4 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 5 1 0.07 0.03 0.42 -0.04 -0.02 -0.29 -0.06 -0.03 -0.37 6 1 0.11 -0.33 0.16 -0.07 0.21 -0.10 -0.09 0.27 -0.13 7 1 0.05 -0.02 0.26 0.07 -0.03 0.44 -0.06 0.03 -0.36 8 1 0.07 0.22 0.11 0.11 0.33 0.16 -0.09 -0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.06 -0.03 -0.35 14 1 -0.11 0.33 -0.16 0.08 -0.22 0.11 -0.09 0.26 -0.13 15 1 -0.05 0.02 -0.27 -0.07 0.03 -0.43 -0.06 0.03 -0.37 16 1 -0.07 -0.23 -0.11 -0.11 -0.33 -0.16 -0.09 -0.27 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12886 447.42018 730.18579 X 0.99990 -0.00034 0.01382 Y 0.00034 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59071 4.03366 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77205 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.73 603.13 607.18 715.15 (Kelvin) 759.80 827.03 1260.65 1261.26 1302.43 1308.75 1466.31 1564.17 1578.48 1593.31 1633.48 1636.30 1676.04 1758.10 1794.65 1823.13 1967.97 2002.12 2031.34 2035.02 2266.38 2310.61 2413.84 2416.36 2418.15 2491.92 4746.85 4747.57 4753.75 4756.73 4772.29 4776.01 4852.33 4860.41 4860.97 4867.45 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 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 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813746D-57 -57.089511 -131.453457 Total V=0 0.129362D+14 13.111806 30.191049 Vib (Bot) 0.217022D-69 -69.663497 -160.406129 Vib (Bot) 1 0.948064D+00 -0.023162 -0.053333 Vib (Bot) 2 0.451435D+00 -0.345405 -0.795324 Vib (Bot) 3 0.419124D+00 -0.377657 -0.869588 Vib (Bot) 4 0.415435D+00 -0.381497 -0.878430 Vib (Bot) 5 0.331515D+00 -0.479497 -1.104082 Vib (Bot) 6 0.303384D+00 -0.518007 -1.192755 Vib (Bot) 7 0.266472D+00 -0.574348 -1.322485 Vib (V=0) 0.345001D+01 0.537820 1.238377 Vib (V=0) 1 0.157183D+01 0.196406 0.452243 Vib (V=0) 2 0.117364D+01 0.069536 0.160112 Vib (V=0) 3 0.115243D+01 0.061615 0.141873 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109992D+01 0.041361 0.095236 Vib (V=0) 6 0.108484D+01 0.035367 0.081436 Vib (V=0) 7 0.106658D+01 0.027991 0.064453 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108188 11.762038 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003785 -0.000015752 -0.000007375 2 1 -0.000017763 -0.000006371 0.000005858 3 6 -0.000009591 0.000016178 0.000011226 4 6 0.000030021 -0.000013923 -0.000005641 5 1 -0.000008514 -0.000000633 0.000012177 6 1 0.000011654 0.000004737 -0.000010855 7 1 0.000002348 0.000011678 0.000003773 8 1 -0.000006249 0.000007145 0.000003261 9 6 -0.000034341 0.000018223 0.000005903 10 1 0.000009589 0.000003649 -0.000006050 11 6 0.000014378 -0.000015807 -0.000025757 12 6 0.000007830 -0.000013155 0.000008972 13 1 -0.000003076 0.000000211 0.000023299 14 1 -0.000001567 -0.000006307 0.000004595 15 1 -0.000014909 0.000012471 -0.000023989 16 1 0.000016405 -0.000002346 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034341 RMS 0.000012938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018137 RMS 0.000005817 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. Eigenvalues --- -0.07754 0.00573 0.01100 0.01314 0.01400 Eigenvalues --- 0.01499 0.01582 0.01927 0.02149 0.02658 Eigenvalues --- 0.02911 0.03098 0.03474 0.04003 0.04600 Eigenvalues --- 0.05219 0.06428 0.07188 0.07717 0.08137 Eigenvalues --- 0.09083 0.09524 0.10472 0.11208 0.12852 Eigenvalues --- 0.15038 0.16655 0.18197 0.29072 0.30217 Eigenvalues --- 0.36519 0.38728 0.38948 0.39225 0.39286 Eigenvalues --- 0.39341 0.39439 0.39761 0.40836 0.44682 Eigenvalues --- 0.47900 0.504941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R12 A36 D41 R9 1 0.39953 -0.32421 -0.23701 -0.18227 0.17626 R15 R3 R16 A35 R2 1 0.16970 0.16878 -0.15685 -0.15618 -0.15335 Angle between quadratic step and forces= 58.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026673 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R3 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R4 5.24698 0.00000 0.00000 0.00055 0.00055 5.24753 R5 5.24795 0.00000 0.00000 -0.00042 -0.00042 5.24753 R6 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R8 3.81812 0.00000 0.00000 -0.00005 -0.00005 3.81806 R9 4.52051 0.00001 0.00000 0.00019 0.00019 4.52070 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 4.52051 0.00001 0.00000 0.00019 0.00019 4.52070 R13 4.52081 -0.00001 0.00000 -0.00011 -0.00011 4.52070 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R16 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R20 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A2 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A3 1.51528 0.00000 0.00000 -0.00008 -0.00008 1.51520 A4 1.51569 -0.00001 0.00000 -0.00049 -0.00049 1.51520 A5 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A6 1.86641 -0.00001 0.00000 0.00000 0.00000 1.86640 A7 1.86635 0.00000 0.00000 0.00006 0.00006 1.86640 A8 0.95653 0.00000 0.00000 -0.00002 -0.00002 0.95651 A9 2.07469 0.00001 0.00000 0.00006 0.00006 2.07474 A10 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A11 1.77769 0.00001 0.00000 -0.00006 -0.00006 1.77762 A12 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A13 2.14094 0.00000 0.00000 -0.00002 -0.00002 2.14092 A14 1.75520 0.00000 0.00000 0.00009 0.00009 1.75528 A15 1.49274 0.00000 0.00000 0.00024 0.00024 1.49297 A16 2.07466 0.00001 0.00000 0.00008 0.00008 2.07474 A17 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A18 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A19 2.14096 0.00000 0.00000 -0.00004 -0.00004 2.14092 A20 1.49323 0.00000 0.00000 -0.00025 -0.00025 1.49297 A21 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A22 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A23 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A24 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A25 2.07719 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A26 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A27 1.77774 0.00000 0.00000 -0.00011 -0.00011 1.77762 A28 1.75548 0.00000 0.00000 -0.00020 -0.00020 1.75528 A29 1.57980 0.00000 0.00000 -0.00027 -0.00027 1.57954 A30 2.14075 0.00000 0.00000 0.00016 0.00016 2.14092 A31 1.49305 -0.00001 0.00000 -0.00007 -0.00007 1.49297 A32 2.07481 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A33 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A34 1.98639 0.00001 0.00000 0.00013 0.00013 1.98651 A35 1.28214 0.00000 0.00000 -0.00028 -0.00028 1.28185 A36 0.99600 0.00000 0.00000 -0.00011 -0.00011 0.99590 A37 1.28177 0.00000 0.00000 0.00009 0.00009 1.28185 D1 2.87041 0.00001 0.00000 0.00062 0.00062 2.87103 D2 0.31498 0.00001 0.00000 0.00059 0.00059 0.31556 D3 -1.59280 0.00001 0.00000 0.00055 0.00055 -1.59224 D4 -0.62540 0.00001 0.00000 0.00037 0.00037 -0.62503 D5 3.10235 0.00001 0.00000 0.00033 0.00033 3.10268 D6 1.19458 0.00001 0.00000 0.00030 0.00030 1.19487 D7 -1.74437 0.00000 0.00000 0.00050 0.00050 -1.74388 D8 1.98338 0.00001 0.00000 0.00046 0.00046 1.98384 D9 0.07560 0.00000 0.00000 0.00043 0.00043 0.07603 D10 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 D11 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D12 0.62486 0.00000 0.00000 0.00017 0.00017 0.62503 D13 -3.10294 0.00000 0.00000 0.00026 0.00026 -3.10268 D14 1.74344 0.00000 0.00000 0.00044 0.00044 1.74388 D15 -1.98436 0.00001 0.00000 0.00052 0.00052 -1.98384 D16 -3.09446 0.00000 0.00000 -0.00040 -0.00040 -3.09486 D17 1.11983 0.00000 0.00000 -0.00028 -0.00028 1.11955 D18 1.64624 0.00001 0.00000 0.00015 0.00015 1.64639 D19 3.09507 0.00000 0.00000 -0.00021 -0.00021 3.09486 D20 -1.11921 0.00000 0.00000 -0.00034 -0.00034 -1.11955 D21 -1.64643 0.00000 0.00000 0.00004 0.00004 -1.64639 D22 -0.95908 0.00000 0.00000 -0.00041 -0.00041 -0.95950 D23 -3.10418 0.00000 0.00000 -0.00036 -0.00036 -3.10453 D24 -3.10419 0.00001 0.00000 -0.00035 -0.00035 -3.10453 D25 1.03391 0.00001 0.00000 -0.00029 -0.00029 1.03362 D26 -0.15857 -0.00001 0.00000 -0.00061 -0.00061 -0.15918 D27 -2.17540 0.00000 0.00000 -0.00038 -0.00038 -2.17578 D28 -2.87115 0.00000 0.00000 0.00011 0.00011 -2.87103 D29 -0.31534 0.00000 0.00000 -0.00023 -0.00023 -0.31556 D30 0.62456 0.00001 0.00000 0.00047 0.00047 0.62503 D31 -3.10281 0.00000 0.00000 0.00013 0.00013 -3.10268 D32 -1.59269 0.00000 0.00000 0.00044 0.00044 -1.59224 D33 -1.17146 0.00001 0.00000 0.00038 0.00038 -1.17108 D34 2.87064 0.00001 0.00000 0.00040 0.00040 2.87103 D35 0.31542 0.00000 0.00000 0.00015 0.00015 0.31556 D36 1.19479 0.00000 0.00000 0.00008 0.00008 1.19487 D37 1.61602 0.00000 0.00000 0.00002 0.00002 1.61604 D38 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D39 3.10290 -0.00001 0.00000 -0.00021 -0.00021 3.10268 D40 -1.38642 -0.00001 0.00000 -0.00020 -0.00020 -1.38661 D41 -1.87333 -0.00001 0.00000 -0.00029 -0.00029 -1.87362 D42 2.31199 0.00000 0.00000 0.00015 0.00015 2.31215 D43 1.82508 0.00000 0.00000 0.00006 0.00006 1.82514 D44 -0.55856 0.00000 0.00000 0.00031 0.00031 -0.55825 D45 1.38661 0.00000 0.00000 0.00000 0.00000 1.38661 D46 -2.31237 0.00001 0.00000 0.00022 0.00022 -2.31215 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.888209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7766 -DE/DX = 0.0 ! ! R5 R(1,15) 2.7771 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(3,6) 1.076 -DE/DX = 0.0 ! ! R8 R(3,12) 2.0205 -DE/DX = 0.0 ! ! R9 R(3,15) 2.3922 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,8) 1.076 -DE/DX = 0.0 ! ! R12 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3923 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(11,14) 1.076 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R20 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1966 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1903 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.819 -DE/DX = 0.0 ! ! A4 A(2,1,15) 86.8428 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.5017 -DE/DX = 0.0 ! ! A6 A(3,1,13) 106.9373 -DE/DX = 0.0 ! ! A7 A(4,1,15) 106.9339 -DE/DX = 0.0 ! ! A8 A(13,1,15) 54.8052 -DE/DX = 0.0 ! ! A9 A(1,3,5) 118.8709 -DE/DX = 0.0 ! ! A10 A(1,3,6) 119.0117 -DE/DX = 0.0 ! ! A11 A(1,3,12) 101.8539 -DE/DX = 0.0 ! ! A12 A(5,3,6) 113.8171 -DE/DX = 0.0 ! ! A13 A(5,3,15) 122.6667 -DE/DX = 0.0 ! ! A14 A(6,3,12) 100.5654 -DE/DX = 0.0 ! ! A15 A(6,3,15) 85.5276 -DE/DX = 0.0 ! ! A16 A(1,4,7) 118.8694 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.0065 -DE/DX = 0.0 ! ! A18 A(7,4,8) 113.8215 -DE/DX = 0.0 ! ! A19 A(7,4,13) 122.6678 -DE/DX = 0.0 ! ! A20 A(8,4,13) 85.5555 -DE/DX = 0.0 ! ! A21 A(10,9,11) 118.1949 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.1927 -DE/DX = 0.0 ! ! A23 A(11,9,12) 120.5027 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8758 -DE/DX = 0.0 ! ! A25 A(9,11,14) 119.0142 -DE/DX = 0.0 ! ! A26 A(13,11,14) 113.8208 -DE/DX = 0.0 ! ! A27 A(3,12,9) 101.8569 -DE/DX = 0.0 ! ! A28 A(3,12,16) 100.5816 -DE/DX = 0.0 ! ! A29 A(5,12,9) 90.516 -DE/DX = 0.0 ! ! A30 A(5,12,15) 122.6561 -DE/DX = 0.0 ! ! A31 A(5,12,16) 85.5452 -DE/DX = 0.0 ! ! A32 A(9,12,15) 118.8778 -DE/DX = 0.0 ! ! A33 A(9,12,16) 119.0047 -DE/DX = 0.0 ! ! A34 A(15,12,16) 113.8115 -DE/DX = 0.0 ! ! A35 A(1,13,11) 73.4609 -DE/DX = 0.0 ! ! A36 A(4,13,11) 57.0668 -DE/DX = 0.0 ! ! A37 A(1,15,12) 73.4397 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.4625 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0469 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -91.2606 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) -35.8326 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) 177.7517 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 68.4443 -DE/DX = 0.0 ! ! D7 D(13,1,3,5) -99.9452 -DE/DX = 0.0 ! ! D8 D(13,1,3,6) 113.6391 -DE/DX = 0.0 ! ! D9 D(13,1,3,12) 4.3317 -DE/DX = 0.0 ! ! D10 D(2,1,4,7) -164.492 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -18.0792 -DE/DX = 0.0 ! ! D12 D(3,1,4,7) 35.8018 -DE/DX = 0.0 ! ! D13 D(3,1,4,8) -177.7853 -DE/DX = 0.0 ! ! D14 D(15,1,4,7) 99.8915 -DE/DX = 0.0 ! ! D15 D(15,1,4,8) -113.6957 -DE/DX = 0.0 ! ! D16 D(2,1,13,11) -177.2992 -DE/DX = 0.0 ! ! D17 D(3,1,13,11) 64.1616 -DE/DX = 0.0 ! ! D18 D(15,1,13,11) 94.3226 -DE/DX = 0.0 ! ! D19 D(2,1,15,12) 177.3342 -DE/DX = 0.0 ! ! D20 D(4,1,15,12) -64.126 -DE/DX = 0.0 ! ! D21 D(13,1,15,12) -94.3336 -DE/DX = 0.0 ! ! D22 D(1,3,12,9) -54.9515 -DE/DX = 0.0 ! ! D23 D(1,3,12,16) -177.8563 -DE/DX = 0.0 ! ! D24 D(6,3,12,9) -177.8568 -DE/DX = 0.0 ! ! D25 D(6,3,12,16) 59.2384 -DE/DX = 0.0 ! ! D26 D(7,4,13,11) -9.0854 -DE/DX = 0.0 ! ! D27 D(8,4,13,11) -124.6413 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -164.5047 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) -18.0675 -DE/DX = 0.0 ! ! D30 D(12,9,11,13) 35.7848 -DE/DX = 0.0 ! ! D31 D(12,9,11,14) -177.7779 -DE/DX = 0.0 ! ! D32 D(10,9,12,3) -91.2543 -DE/DX = 0.0 ! ! D33 D(10,9,12,5) -67.1198 -DE/DX = 0.0 ! ! D34 D(10,9,12,15) 164.4753 -DE/DX = 0.0 ! ! D35 D(10,9,12,16) 18.072 -DE/DX = 0.0 ! ! D36 D(11,9,12,3) 68.4567 -DE/DX = 0.0 ! ! D37 D(11,9,12,5) 92.5911 -DE/DX = 0.0 ! ! D38 D(11,9,12,15) -35.8138 -DE/DX = 0.0 ! ! D39 D(11,9,12,16) 177.7829 -DE/DX = 0.0 ! ! D40 D(9,11,13,1) -79.4358 -DE/DX = 0.0 ! ! D41 D(9,11,13,4) -107.3341 -DE/DX = 0.0 ! ! D42 D(14,11,13,1) 132.4675 -DE/DX = 0.0 ! ! D43 D(14,11,13,4) 104.5692 -DE/DX = 0.0 ! ! D44 D(5,12,15,1) -32.0032 -DE/DX = 0.0 ! ! D45 D(9,12,15,1) 79.447 -DE/DX = 0.0 ! ! D46 D(16,12,15,1) -132.4889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-21|Freq|RHF|3-21G|C6H10|JDP07|11-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair Normal Optimisation||0,1|C,1.7833224972,-0.0716589631,-2.0360275857|H,1.3806 380961,-0.0445702952,-3.0333038227|C,1.765940729,-1.2817397378,-1.3537 195027|C,1.9019440024,1.1267608358,-1.3433773062|H,2.3777595686,-1.392 0548614,-0.4776544245|H,1.6364082354,-2.1931261393,-1.9108120426|H,2.5 214758221,1.1598291337,-0.4664140095|H,1.8766429401,2.0516045664,-1.89 27116149|C,0.114775107,0.0128133334,0.3086806097|H,0.5175653195,-0.013 8979194,1.3059265011|C,0.1318539621,1.2226894554,-0.3739373123|C,-0.00 37900808,-1.1858235694,-0.3836106902|H,-0.4795293598,1.3325089474,-1.2 503972867|H,0.260920343,2.1343015591,0.1828968647|H,-0.6235769126,-1.2 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:42:13 2009.