Entering Link 1 = C:\G09W\l1.exe PID= 4584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\diels_alder_ts_v7.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ----------------- diels_alder_ts_v7 ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.32075 0.76819 0. C 0.09542 0.60663 -0.27437 C -0.85308 3.23013 -0.27429 C -1.83849 2.20044 0.00078 H -1.69408 0.22051 0.90259 H -2.4762 2.38266 -0.9015 H -1.06656 4.20214 0.11879 H 0.55255 -0.27729 0.11884 C 0.89546 3.12973 0.70528 H 1.75186 3.85114 0.71814 H 0.2815 3.32049 1.62215 C 1.33467 1.91265 0.70568 H 2.45438 1.9047 0.7196 H 0.98335 1.37382 1.62232 H -0.1066 0.07345 -1.1798 H -1.34978 3.51068 -1.17954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4515 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.0499 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2303 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.0067 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.2118 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,9) 2.3116 calculate D2E/DX2 analytically ! ! R15 R(8,12) 2.3983 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.2939 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.0351 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 116.0602 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 115.3749 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 100.917 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 91.7886 calculate D2E/DX2 analytically ! ! A8 A(8,2,14) 78.5546 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 88.853 calculate D2E/DX2 analytically ! ! A10 A(12,2,15) 146.7401 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 116.0628 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 117.6152 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 102.4003 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 91.7868 calculate D2E/DX2 analytically ! ! A15 A(7,3,11) 75.5369 calculate D2E/DX2 analytically ! ! A16 A(7,3,16) 88.8537 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 146.158 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 162.331 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 115.8643 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A21 A(3,4,6) 96.8043 calculate D2E/DX2 analytically ! ! A22 A(3,9,10) 129.7716 calculate D2E/DX2 analytically ! ! A23 A(3,9,12) 110.0585 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 110.6796 calculate D2E/DX2 analytically ! ! A25 A(7,9,11) 70.3273 calculate D2E/DX2 analytically ! ! A26 A(7,9,12) 136.4328 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 110.2657 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 110.2481 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 113.1998 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 127.2942 calculate D2E/DX2 analytically ! ! A32 A(8,12,9) 138.4285 calculate D2E/DX2 analytically ! ! A33 A(8,12,13) 108.8222 calculate D2E/DX2 analytically ! ! A34 A(8,12,14) 70.0382 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 110.2484 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 110.2657 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A38 L(14,2,15,1,-1) 192.7056 calculate D2E/DX2 analytically ! ! A39 L(14,2,15,1,-2) 187.909 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 154.6132 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 44.387 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 72.1197 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -115.7893 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) 23.9768 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -86.2493 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -58.5166 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 113.5744 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0592 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 108.6773 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 132.9303 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -118.4515 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -43.2751 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 173.6186 calculate D2E/DX2 analytically ! ! D15 D(15,2,12,9) 98.551 calculate D2E/DX2 analytically ! ! D16 D(15,2,12,13) -44.5553 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) -154.6793 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,6) 88.876 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,1) -46.8569 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) -163.3016 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,1) -74.8821 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,6) 168.6732 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 115.7231 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,6) -0.7216 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,10) -174.1192 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,12) 44.2838 calculate D2E/DX2 analytically ! ! D27 D(16,3,9,10) 38.3814 calculate D2E/DX2 analytically ! ! D28 D(16,3,9,12) -103.2157 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,2) 0.0506 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,8) -9.6411 calculate D2E/DX2 analytically ! ! D31 D(3,9,12,13) 149.4505 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,14) -92.0473 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,2) 9.7724 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,8) 0.0806 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,13) 159.1723 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,14) -82.3255 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,2) -149.3554 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,8) -159.0471 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0445 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.5467 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 92.1397 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,8) 82.4479 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -118.4605 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 0.0418 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 -1.320755 0.768194 0.000000 2 6 0 0.095416 0.606628 -0.274368 3 6 0 -0.853075 3.230127 -0.274291 4 6 0 -1.838493 2.200436 0.000781 5 1 0 -1.694079 0.220510 0.902587 6 1 0 -2.476200 2.382658 -0.901503 7 1 0 -1.066555 4.202144 0.118785 8 1 0 0.552554 -0.277293 0.118836 9 6 0 0.895464 3.129729 0.705279 10 1 0 1.751857 3.851142 0.718135 11 1 0 0.281502 3.320489 1.622149 12 6 0 1.334669 1.912655 0.705683 13 1 0 2.454379 1.904704 0.719598 14 1 0 0.983346 1.373817 1.622320 15 1 0 -0.106600 0.073450 -1.179801 16 1 0 -1.349780 3.510677 -1.179540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451524 0.000000 3 C 2.520927 2.789692 0.000000 4 C 1.522948 2.521098 1.451542 0.000000 5 H 1.119818 2.176374 3.339180 2.180417 0.000000 6 H 2.180425 3.187599 1.935492 1.119818 2.922557 7 H 3.445394 3.799011 1.070000 2.148639 4.106281 8 H 2.148592 1.070000 3.798991 3.445313 2.430932 9 C 3.314497 2.822379 2.006746 2.972276 3.899772 10 H 4.411489 3.775676 2.855914 4.016222 5.008991 11 H 3.422398 3.316089 2.211768 2.894431 3.745739 12 C 2.976416 2.049866 2.735381 3.263229 3.474973 13 H 4.007632 2.870135 3.699164 4.362672 4.481038 14 H 2.882288 2.230341 3.227300 3.357895 3.002788 15 H 1.829965 1.070000 3.367757 2.986184 2.622605 16 H 2.985527 3.367704 1.070000 1.829954 3.908836 6 7 8 9 10 6 H 0.000000 7 H 2.517661 0.000000 8 H 4.158098 4.763073 0.000000 9 C 3.808934 2.311616 3.474090 0.000000 10 H 4.759846 2.902735 4.340676 1.119826 0.000000 11 H 3.853994 2.203333 3.908639 1.119817 1.805762 12 C 4.162532 3.369286 2.398325 1.293898 1.982911 13 H 5.212199 4.246903 2.956174 1.982702 2.069339 14 H 4.399534 3.802913 2.274249 1.982906 2.746871 15 H 3.320376 4.433278 1.497986 3.728070 4.618115 16 H 1.618195 1.497996 4.433212 2.956144 3.652019 11 12 13 14 15 11 H 0.000000 12 C 1.982692 0.000000 13 H 2.745987 1.119825 0.000000 14 H 2.069328 1.119820 1.805737 0.000000 15 H 4.306369 3.002496 3.676931 3.275793 0.000000 16 H 3.247571 3.648837 4.545053 4.226118 3.655138 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 -1.454574 -0.724051 0.258218 2 6 0 -0.355985 -1.385902 -0.421470 3 6 0 -0.224680 1.398889 -0.321060 4 6 0 -1.382601 0.796183 0.313716 5 1 0 -1.704754 -1.137464 1.268412 6 1 0 -2.153660 1.245767 -0.362549 7 1 0 0.066293 2.360318 0.047570 8 1 0 -0.158171 -2.394384 -0.123588 9 6 0 1.574960 0.609292 0.084967 10 1 0 2.595304 0.959941 -0.214958 11 1 0 1.389248 0.969255 1.128963 12 6 0 1.513469 -0.682328 0.039050 13 1 0 2.497313 -1.105797 -0.287650 14 1 0 1.290178 -1.096386 1.055266 15 1 0 -1.008468 -1.761234 -1.181925 16 1 0 -0.836822 1.887490 -1.050067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6794139 3.4618776 2.2015517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6614868926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.435216675847 A.U. after 16 cycles Convg = 0.4223D-08 -V/T = 1.0205 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=9.10D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.02D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.88D-04 Max=9.22D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.76D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 48 RMS=3.52D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 43 RMS=6.54D-06 Max=4.76D-05 LinEq1: Iter= 6 NonCon= 4 RMS=1.19D-06 Max=9.93D-06 LinEq1: Iter= 7 NonCon= 0 RMS=2.25D-07 Max=1.58D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) Virtual (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 -- -1.34626 -1.22373 -1.12322 -0.86767 -0.79450 Alpha occ. eigenvalues -- -0.66783 -0.60491 -0.56175 -0.52001 -0.51606 Alpha occ. eigenvalues -- -0.48200 -0.46805 -0.43827 -0.40678 -0.39034 Alpha occ. eigenvalues -- -0.34830 -0.29160 Alpha virt. eigenvalues -- -0.02698 0.02706 0.06367 0.12942 0.14227 Alpha virt. eigenvalues -- 0.15214 0.16517 0.16726 0.17039 0.17294 Alpha virt. eigenvalues -- 0.17783 0.18700 0.19109 0.19784 0.20049 Alpha virt. eigenvalues -- 0.20412 0.21280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154070 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198793 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.199559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164436 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855035 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857346 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.927705 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.951585 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.133222 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899913 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924203 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103725 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.904557 0.000000 0.000000 0.000000 14 H 0.000000 0.931828 0.000000 0.000000 15 H 0.000000 0.000000 0.893413 0.000000 16 H 0.000000 0.000000 0.000000 0.900609 Mulliken atomic charges: 1 1 C -0.154070 2 C -0.198793 3 C -0.199559 4 C -0.164436 5 H 0.144965 6 H 0.142654 7 H 0.072295 8 H 0.048415 9 C -0.133222 10 H 0.100087 11 H 0.075797 12 C -0.103725 13 H 0.095443 14 H 0.068172 15 H 0.106587 16 H 0.099391 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009105 2 C -0.043792 3 C -0.027874 4 C -0.021782 9 C 0.042663 12 C 0.059889 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.154070 2 C -0.198793 3 C -0.199559 4 C -0.164436 5 H 0.144965 6 H 0.142654 7 H 0.072295 8 H 0.048415 9 C -0.133222 10 H 0.100087 11 H 0.075797 12 C -0.103725 13 H 0.095443 14 H 0.068172 15 H 0.106587 16 H 0.099391 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009105 2 C -0.043792 3 C -0.027874 4 C -0.021782 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.042663 10 H 0.000000 11 H 0.000000 12 C 0.059889 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9129 Y= 0.0448 Z= 0.1370 Tot= 0.9242 N-N= 1.406614868926D+02 E-N=-2.371681032924D+02 KE=-2.118187983453D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.537 2.514 71.771 4.898 6.192 26.216 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 -0.024190389 0.147097110 0.076692704 2 6 0.014046529 0.009751974 0.045127212 3 6 0.040629316 0.013605007 0.057540186 4 6 0.073390573 -0.134328988 -0.039357927 5 1 -0.013545891 -0.012997940 -0.027709846 6 1 -0.048282264 -0.012913521 0.030144875 7 1 -0.003915523 0.030185290 0.038387427 8 1 0.022311353 -0.019538391 0.039845880 9 6 -0.130586132 0.179458343 -0.019835410 10 1 -0.018693862 0.018376557 -0.024735851 11 1 -0.002937672 0.012971224 0.004432121 12 6 0.025373167 -0.224675224 -0.012016312 13 1 -0.002181159 -0.026108916 -0.024017698 14 1 0.005109041 -0.012695653 0.002501085 15 1 0.021527697 0.017376049 -0.070540316 16 1 0.041945219 0.014437079 -0.076458130 ------------------------------------------------------------------- Cartesian Forces: Max 0.224675224 RMS 0.062479963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.227626243 RMS 0.032697181 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02875 -0.01528 -0.00197 -0.00163 0.00085 Eigenvalues --- 0.01158 0.01293 0.01311 0.01848 0.02259 Eigenvalues --- 0.02581 0.02630 0.02703 0.03032 0.03762 Eigenvalues --- 0.03955 0.04753 0.05365 0.06408 0.07162 Eigenvalues --- 0.07344 0.07919 0.08474 0.08687 0.09523 Eigenvalues --- 0.11310 0.13829 0.15876 0.25594 0.28069 Eigenvalues --- 0.28637 0.31117 0.32372 0.33157 0.33271 Eigenvalues --- 0.35362 0.35982 0.38499 0.39512 0.48130 Eigenvalues --- 0.53628 0.96228 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D32 1 0.55778 0.51067 0.21730 0.18738 0.16562 R6 D41 R11 D40 D43 1 0.16482 -0.15662 0.15306 0.12509 -0.11479 RFO step: Lambda0=9.017400415D-02 Lambda=-1.77898852D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03992564 RMS(Int)= 0.00134759 Iteration 2 RMS(Cart)= 0.00133493 RMS(Int)= 0.00052267 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00052266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74298 0.01508 0.00000 -0.00983 -0.00987 2.73311 R2 2.87795 -0.09663 0.00000 -0.05812 -0.05805 2.81990 R3 2.11615 -0.01146 0.00000 -0.00358 -0.00358 2.11257 R4 2.02201 0.04261 0.00000 0.00850 0.00889 2.03090 R5 3.87369 -0.05750 0.00000 0.20367 0.20343 4.07712 R6 4.21473 -0.01150 0.00000 0.06784 0.06805 4.28279 R7 2.02201 0.04697 0.00000 0.01749 0.01749 2.03949 R8 2.74302 0.04727 0.00000 0.00610 0.00621 2.74922 R9 2.02201 0.04034 0.00000 0.01732 0.01735 2.03936 R10 3.79220 -0.06272 0.00000 0.01886 0.01901 3.81121 R11 4.17964 -0.00888 0.00000 0.00855 0.00857 4.18821 R12 2.02201 0.04900 0.00000 0.01832 0.01832 2.04033 R13 2.11615 0.00111 0.00000 -0.00076 -0.00076 2.11538 R14 4.36832 -0.00602 0.00000 0.01693 0.01700 4.38533 R15 4.53218 -0.01198 0.00000 0.10136 0.10091 4.63308 R16 2.11617 -0.00274 0.00000 -0.00636 -0.00636 2.10981 R17 2.11615 0.00672 0.00000 0.00098 0.00098 2.11713 R18 2.44511 0.22763 0.00000 0.04328 0.04321 2.48833 R19 2.11616 -0.00229 0.00000 -0.00710 -0.00710 2.10906 R20 2.11615 0.01018 0.00000 -0.01021 -0.01018 2.10597 A1 2.02245 0.03681 0.00000 0.00798 0.00727 2.02972 A2 2.00774 -0.01185 0.00000 0.00885 0.00942 2.01716 A3 1.92432 0.00083 0.00000 -0.00075 -0.00093 1.92339 A4 2.02563 -0.00706 0.00000 0.03492 0.03386 2.05949 A5 2.01367 -0.02148 0.00000 -0.04846 -0.04883 1.96484 A6 1.76133 -0.01271 0.00000 -0.03741 -0.03676 1.72457 A7 1.60201 0.03450 0.00000 0.03817 0.03801 1.64003 A8 1.37104 -0.00769 0.00000 -0.03793 -0.03709 1.33394 A9 1.55078 0.01202 0.00000 0.04155 0.04028 1.59106 A10 2.56110 -0.02474 0.00000 0.01141 0.01171 2.57281 A11 2.02568 -0.01496 0.00000 -0.01478 -0.01463 2.01104 A12 2.05277 -0.02230 0.00000 -0.01222 -0.01320 2.03958 A13 1.78722 -0.01177 0.00000 -0.02852 -0.02927 1.75795 A14 1.60198 0.05789 0.00000 0.04738 0.04696 1.64894 A15 1.31837 -0.00416 0.00000 0.00449 0.00470 1.32307 A16 1.55079 0.01076 0.00000 0.02686 0.02791 1.57870 A17 2.55094 -0.04936 0.00000 -0.04447 -0.04338 2.50756 A18 2.83321 -0.02084 0.00000 0.00975 0.00773 2.84094 A19 2.02221 0.03120 0.00000 0.01710 0.01652 2.03873 A20 1.92433 -0.01801 0.00000 0.00286 0.00215 1.92648 A21 1.68955 0.02702 0.00000 0.02339 0.02373 1.71329 A22 2.26494 -0.02598 0.00000 -0.02365 -0.02347 2.24147 A23 1.92088 -0.00960 0.00000 -0.00447 -0.00457 1.91632 A24 1.93172 -0.02041 0.00000 -0.02735 -0.02733 1.90439 A25 1.22744 -0.00110 0.00000 0.00259 0.00281 1.23026 A26 2.38120 -0.00457 0.00000 0.00170 0.00145 2.38265 A27 1.87565 -0.01185 0.00000 0.01144 0.01140 1.88705 A28 1.92450 0.02609 0.00000 0.01699 0.01685 1.94135 A29 1.92419 -0.00057 0.00000 0.00564 0.00526 1.92945 A30 1.97571 -0.01428 0.00000 -0.03141 -0.03144 1.94427 A31 2.22170 -0.02055 0.00000 0.00175 0.00216 2.22386 A32 2.41603 -0.00727 0.00000 -0.03561 -0.03575 2.38028 A33 1.89931 -0.01909 0.00000 0.00287 0.00293 1.90223 A34 1.22240 -0.00197 0.00000 -0.04752 -0.04696 1.17544 A35 1.92420 0.02667 0.00000 0.02674 0.02646 1.95066 A36 1.92450 0.00146 0.00000 0.03414 0.03338 1.95788 A37 1.87561 -0.01149 0.00000 0.02006 0.01825 1.89386 A38 3.36335 0.02179 0.00000 0.00076 0.00125 3.36460 A39 3.27963 -0.01457 0.00000 -0.01043 -0.01034 3.26929 D1 2.69851 0.00849 0.00000 -0.02321 -0.02407 2.67444 D2 0.77470 0.01524 0.00000 0.05158 0.05112 0.82582 D3 1.25873 0.02397 0.00000 0.03226 0.03252 1.29125 D4 -2.02090 0.03854 0.00000 0.04268 0.04286 -1.97804 D5 0.41847 -0.01843 0.00000 -0.03950 -0.04033 0.37815 D6 -1.50533 -0.01168 0.00000 0.03529 0.03486 -1.47047 D7 -1.02131 -0.00294 0.00000 0.01596 0.01627 -1.00504 D8 1.98225 0.01162 0.00000 0.02639 0.02661 2.00885 D9 0.00103 -0.01311 0.00000 -0.03307 -0.03392 -0.03288 D10 1.89678 0.02622 0.00000 0.00722 0.00670 1.90348 D11 2.32007 0.00547 0.00000 -0.01326 -0.01388 2.30619 D12 -2.06737 0.04481 0.00000 0.02703 0.02674 -2.04063 D13 -0.75529 0.01354 0.00000 -0.02002 -0.01912 -0.77441 D14 3.03022 0.01831 0.00000 -0.02241 -0.02159 3.00863 D15 1.72004 -0.00678 0.00000 -0.01334 -0.01363 1.70641 D16 -0.77764 -0.00200 0.00000 -0.01573 -0.01609 -0.79373 D17 -2.69966 0.00893 0.00000 -0.02310 -0.02328 -2.72294 D18 1.55118 0.00213 0.00000 -0.04690 -0.04726 1.50392 D19 -0.81781 0.00533 0.00000 -0.04821 -0.04830 -0.86611 D20 -2.85015 -0.00146 0.00000 -0.07201 -0.07229 -2.92243 D21 -1.30694 -0.00314 0.00000 -0.03312 -0.03296 -1.33990 D22 2.94390 -0.00994 0.00000 -0.05692 -0.05694 2.88696 D23 2.01975 -0.03094 0.00000 -0.07577 -0.07597 1.94378 D24 -0.01259 -0.03774 0.00000 -0.09957 -0.09995 -0.11255 D25 -3.03895 -0.02307 0.00000 0.03718 0.03734 -3.00162 D26 0.77290 -0.01782 0.00000 0.04844 0.04820 0.82110 D27 0.66988 0.00253 0.00000 0.04994 0.05012 0.72000 D28 -1.80145 0.00778 0.00000 0.06120 0.06099 -1.74046 D29 0.00088 -0.00451 0.00000 -0.01788 -0.01813 -0.01724 D30 -0.16827 -0.02308 0.00000 -0.00168 -0.00130 -0.16957 D31 2.60840 -0.02334 0.00000 -0.02105 -0.02122 2.58718 D32 -1.60653 -0.02005 0.00000 0.04147 0.04217 -1.56436 D33 0.17056 0.01993 0.00000 -0.03218 -0.03261 0.13795 D34 0.00141 0.00136 0.00000 -0.01598 -0.01578 -0.01437 D35 2.77808 0.00109 0.00000 -0.03535 -0.03570 2.74238 D36 -1.43685 0.00438 0.00000 0.02717 0.02769 -1.40916 D37 -2.60674 0.01789 0.00000 0.00587 0.00557 -2.60118 D38 -2.77590 -0.00068 0.00000 0.02206 0.02240 -2.75350 D39 0.00078 -0.00094 0.00000 0.00270 0.00247 0.00325 D40 2.06903 0.00234 0.00000 0.06521 0.06586 2.13489 D41 1.60814 0.01668 0.00000 -0.02228 -0.02279 1.58535 D42 1.43899 -0.00189 0.00000 -0.00608 -0.00596 1.43303 D43 -2.06753 -0.00215 0.00000 -0.02544 -0.02589 -2.09341 D44 0.00073 0.00113 0.00000 0.03707 0.03751 0.03823 Item Value Threshold Converged? Maximum Force 0.227626 0.000450 NO RMS Force 0.032697 0.000300 NO Maximum Displacement 0.135858 0.001800 NO RMS Displacement 0.040366 0.001200 NO Predicted change in Energy=-2.331470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333913 0.779408 0.021946 2 6 0 0.057413 0.579390 -0.318632 3 6 0 -0.838712 3.220780 -0.288079 4 6 0 -1.819572 2.190384 0.016419 5 1 0 -1.685503 0.253710 0.943780 6 1 0 -2.505938 2.363006 -0.850869 7 1 0 -1.070976 4.203635 0.092299 8 1 0 0.554007 -0.287820 0.076755 9 6 0 0.897679 3.156964 0.735827 10 1 0 1.723726 3.907947 0.748565 11 1 0 0.254658 3.330978 1.636603 12 6 0 1.370472 1.928006 0.735880 13 1 0 2.486333 1.913894 0.751965 14 1 0 0.996615 1.333470 1.601165 15 1 0 -0.164752 0.060000 -1.238231 16 1 0 -1.277887 3.476318 -1.240744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446302 0.000000 3 C 2.510306 2.789428 0.000000 4 C 1.492229 2.496124 1.454827 0.000000 5 H 1.117924 2.176582 3.322354 2.151436 0.000000 6 H 2.154816 3.167859 1.957588 1.119413 2.888427 7 H 3.435027 3.818020 1.079184 2.149264 4.087123 8 H 2.169382 1.074704 3.792498 3.432056 2.461786 9 C 3.338024 2.908920 2.016807 2.972420 3.891653 10 H 4.434511 3.872311 2.848319 4.005125 5.001440 11 H 3.411918 3.381284 2.216304 2.868516 3.703216 12 C 3.023686 2.157517 2.756855 3.280678 3.490770 13 H 4.051452 2.970981 3.720963 4.377019 4.494133 14 H 2.869195 2.266353 3.240309 3.343147 2.965097 15 H 1.863473 1.079253 3.368611 2.975082 2.666717 16 H 2.978397 3.320468 1.079697 1.878166 3.914524 6 7 8 9 10 6 H 0.000000 7 H 2.517259 0.000000 8 H 4.153387 4.776397 0.000000 9 C 3.838304 2.320614 3.524063 0.000000 10 H 4.778607 2.885910 4.407270 1.116463 0.000000 11 H 3.839971 2.214432 3.952016 1.120337 1.810985 12 C 4.211122 3.399022 2.451723 1.316765 2.011247 13 H 5.262466 4.281649 3.006217 2.017252 2.134906 14 H 4.397760 3.845706 2.268988 2.020824 2.807765 15 H 3.306817 4.445364 1.538435 3.823199 4.724447 16 H 1.702813 1.532581 4.388664 2.956671 3.626753 11 12 13 14 15 11 H 0.000000 12 C 2.006159 0.000000 13 H 2.787667 1.116066 0.000000 14 H 2.131148 1.114432 1.810329 0.000000 15 H 4.374914 3.121453 3.798164 3.321546 0.000000 16 H 3.263272 3.649399 4.536674 4.223932 3.593091 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 -1.488392 -0.638989 0.292616 2 6 0 -0.485082 -1.375247 -0.444326 3 6 0 -0.160475 1.393472 -0.345641 4 6 0 -1.327803 0.844180 0.326776 5 1 0 -1.716445 -1.026289 1.316209 6 1 0 -2.116613 1.336150 -0.296787 7 1 0 0.162537 2.359967 0.009587 8 1 0 -0.291333 -2.391969 -0.154969 9 6 0 1.621528 0.557313 0.093466 10 1 0 2.641026 0.897777 -0.208525 11 1 0 1.424037 0.927514 1.132266 12 6 0 1.522814 -0.754808 0.043821 13 1 0 2.478018 -1.229539 -0.284538 14 1 0 1.229762 -1.192104 1.026090 15 1 0 -1.176261 -1.700788 -1.206613 16 1 0 -0.730263 1.863755 -1.132992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6536415 3.3728446 2.1793600 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1221530919 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.411952592787 A.U. after 15 cycles Convg = 0.7245D-08 -V/T = 1.0195 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 -0.010376082 0.130807948 0.072799959 2 6 0.010796600 -0.001535046 0.039005527 3 6 0.031201082 0.020106972 0.052029701 4 6 0.064592855 -0.114484862 -0.043825474 5 1 -0.015049052 -0.014786430 -0.025228300 6 1 -0.044049217 -0.007228699 0.032539784 7 1 -0.004449735 0.023946924 0.032528073 8 1 0.019585208 -0.013803428 0.035113141 9 6 -0.116805782 0.133189960 -0.018834216 10 1 -0.017297671 0.015057515 -0.024282517 11 1 -0.001579762 0.010685692 0.003260444 12 6 0.017899898 -0.176045008 -0.008869958 13 1 -0.002441650 -0.022097216 -0.024068274 14 1 0.003551814 -0.010349502 0.001092650 15 1 0.019733569 0.020628780 -0.060252941 16 1 0.044687925 0.005906401 -0.063007599 ------------------------------------------------------------------- Cartesian Forces: Max 0.176045008 RMS 0.052250980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.177583451 RMS 0.027196991 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02898 -0.01404 -0.00234 -0.00166 0.00092 Eigenvalues --- 0.01162 0.01299 0.01317 0.01848 0.02259 Eigenvalues --- 0.02594 0.02630 0.02703 0.03036 0.03763 Eigenvalues --- 0.03952 0.04753 0.05363 0.06407 0.07158 Eigenvalues --- 0.07331 0.07910 0.08457 0.08681 0.09508 Eigenvalues --- 0.11289 0.13735 0.15853 0.25732 0.28048 Eigenvalues --- 0.28602 0.31121 0.32388 0.33153 0.33268 Eigenvalues --- 0.35355 0.35965 0.38489 0.39515 0.48107 Eigenvalues --- 0.53615 0.96064 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D32 1 -0.53534 -0.53433 -0.20525 -0.19607 -0.16865 D41 R11 R6 D40 D43 1 0.16001 -0.15825 -0.15260 -0.12600 0.11959 RFO step: Lambda0=8.368387459D-02 Lambda=-1.45810233D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.03776200 RMS(Int)= 0.00131960 Iteration 2 RMS(Cart)= 0.00139702 RMS(Int)= 0.00041910 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00041909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73311 0.01229 0.00000 0.00145 0.00149 2.73460 R2 2.81990 -0.08058 0.00000 -0.05990 -0.05986 2.76004 R3 2.11257 -0.00912 0.00000 -0.00169 -0.00169 2.11088 R4 2.03090 0.03520 0.00000 0.01459 0.01469 2.04559 R5 4.07712 -0.05226 0.00000 0.02480 0.02504 4.10215 R6 4.28279 -0.01083 0.00000 0.00732 0.00731 4.29009 R7 2.03949 0.03735 0.00000 0.01263 0.01263 2.05213 R8 2.74922 0.03658 0.00000 -0.00347 -0.00347 2.74575 R9 2.03936 0.03278 0.00000 0.00282 0.00305 2.04241 R10 3.81121 -0.05930 0.00000 0.20761 0.20731 4.01852 R11 4.18821 -0.00903 0.00000 0.07144 0.07171 4.25992 R12 2.04033 0.03882 0.00000 0.01421 0.01421 2.05454 R13 2.11538 0.00068 0.00000 0.00010 0.00010 2.11548 R14 4.38533 -0.00651 0.00000 0.10131 0.10105 4.48638 R15 4.63308 -0.01183 0.00000 0.00763 0.00753 4.64062 R16 2.10981 -0.00295 0.00000 -0.00718 -0.00718 2.10263 R17 2.11713 0.00572 0.00000 -0.01282 -0.01278 2.10435 R18 2.48833 0.17758 0.00000 0.03154 0.03150 2.51983 R19 2.10906 -0.00251 0.00000 -0.00531 -0.00531 2.10375 R20 2.10597 0.00875 0.00000 0.00207 0.00202 2.10799 A1 2.02972 0.02996 0.00000 0.02603 0.02572 2.05544 A2 2.01716 -0.00935 0.00000 -0.00749 -0.00785 2.00932 A3 1.92339 0.00206 0.00000 0.00034 0.00051 1.92390 A4 2.05949 -0.00947 0.00000 -0.00746 -0.00755 2.05194 A5 1.96484 -0.01884 0.00000 -0.01318 -0.01367 1.95117 A6 1.72457 -0.01150 0.00000 -0.02240 -0.02275 1.70183 A7 1.64003 0.03141 0.00000 0.03872 0.03893 1.67896 A8 1.33394 -0.00593 0.00000 -0.00704 -0.00703 1.32691 A9 1.59106 0.01049 0.00000 0.02341 0.02354 1.61460 A10 2.57281 -0.02388 0.00000 -0.03167 -0.03143 2.54138 A11 2.01104 -0.01607 0.00000 0.03572 0.03466 2.04571 A12 2.03958 -0.01961 0.00000 -0.04671 -0.04690 1.99268 A13 1.75795 -0.01138 0.00000 -0.02975 -0.02929 1.72866 A14 1.64894 0.04902 0.00000 0.04418 0.04338 1.69232 A15 1.32307 -0.00237 0.00000 -0.03776 -0.03701 1.28607 A16 1.57870 0.01230 0.00000 0.05033 0.04896 1.62766 A17 2.50756 -0.04283 0.00000 -0.00587 -0.00542 2.50214 A18 2.84094 -0.02109 0.00000 0.00074 -0.00049 2.84045 A19 2.03873 0.02582 0.00000 0.00394 0.00348 2.04221 A20 1.92648 -0.01463 0.00000 0.00869 0.00878 1.93526 A21 1.71329 0.02368 0.00000 0.02089 0.02052 1.73380 A22 2.24147 -0.02483 0.00000 0.00006 0.00042 2.24189 A23 1.91632 -0.00551 0.00000 -0.02806 -0.02795 1.88837 A24 1.90439 -0.01862 0.00000 0.00528 0.00528 1.90968 A25 1.23026 0.00006 0.00000 -0.04692 -0.04641 1.18384 A26 2.38265 -0.00147 0.00000 -0.03685 -0.03679 2.34587 A27 1.88705 -0.00933 0.00000 0.02058 0.01904 1.90609 A28 1.94135 0.02124 0.00000 0.02524 0.02484 1.96619 A29 1.92945 -0.00202 0.00000 0.03133 0.03043 1.95988 A30 1.94427 -0.01076 0.00000 0.00272 0.00256 1.94683 A31 2.22386 -0.01900 0.00000 -0.02745 -0.02726 2.19660 A32 2.38028 -0.00505 0.00000 0.00719 0.00702 2.38730 A33 1.90223 -0.01672 0.00000 -0.02883 -0.02875 1.87348 A34 1.17544 -0.00143 0.00000 -0.00517 -0.00515 1.17030 A35 1.95066 0.02205 0.00000 0.01547 0.01539 1.96605 A36 1.95788 0.00052 0.00000 0.00614 0.00612 1.96400 A37 1.89386 -0.00996 0.00000 0.00971 0.00939 1.90324 A38 3.36460 0.01991 0.00000 0.01632 0.01619 3.38078 A39 3.26929 -0.01469 0.00000 -0.02678 -0.02684 3.24245 D1 2.67444 0.00793 0.00000 0.00533 0.00537 2.67980 D2 0.82582 0.01299 0.00000 0.03396 0.03399 0.85981 D3 1.29125 0.02108 0.00000 0.02520 0.02520 1.31645 D4 -1.97804 0.03576 0.00000 0.05198 0.05204 -1.92600 D5 0.37815 -0.01742 0.00000 -0.01513 -0.01499 0.36316 D6 -1.47047 -0.01235 0.00000 0.01351 0.01364 -1.45683 D7 -1.00504 -0.00427 0.00000 0.00475 0.00485 -1.00019 D8 2.00885 0.01042 0.00000 0.03152 0.03169 2.04054 D9 -0.03288 -0.01236 0.00000 0.03039 0.03098 -0.00190 D10 1.90348 0.02291 0.00000 0.06513 0.06543 1.96891 D11 2.30619 0.00549 0.00000 0.04532 0.04579 2.35198 D12 -2.04063 0.04075 0.00000 0.08006 0.08024 -1.96039 D13 -0.77441 0.01274 0.00000 -0.03079 -0.03067 -0.80509 D14 3.00863 0.01776 0.00000 -0.02205 -0.02216 2.98647 D15 1.70641 -0.00693 0.00000 -0.03007 -0.02987 1.67655 D16 -0.79373 -0.00191 0.00000 -0.02133 -0.02136 -0.81509 D17 -2.72294 0.00762 0.00000 0.02852 0.02954 -2.69340 D18 1.50392 -0.00122 0.00000 0.00288 0.00379 1.50770 D19 -0.86611 0.00604 0.00000 -0.03872 -0.03844 -0.90455 D20 -2.92243 -0.00281 0.00000 -0.06436 -0.06420 -2.98664 D21 -1.33990 -0.00171 0.00000 -0.02291 -0.02299 -1.36289 D22 2.88696 -0.01056 0.00000 -0.04855 -0.04875 2.83821 D23 1.94378 -0.02772 0.00000 -0.05190 -0.05230 1.89148 D24 -0.11255 -0.03657 0.00000 -0.07754 -0.07806 -0.19060 D25 -3.00162 -0.02093 0.00000 0.01118 0.01059 -2.99103 D26 0.82110 -0.01569 0.00000 0.00822 0.00765 0.82875 D27 0.72000 0.00262 0.00000 0.02875 0.02909 0.74909 D28 -1.74046 0.00787 0.00000 0.02580 0.02615 -1.71432 D29 -0.01724 -0.00453 0.00000 0.01495 0.01518 -0.00206 D30 -0.16957 -0.02161 0.00000 0.02039 0.02079 -0.14877 D31 2.58718 -0.02244 0.00000 -0.00820 -0.00796 2.57922 D32 -1.56436 -0.01889 0.00000 0.02024 0.02064 -1.54372 D33 0.13795 0.01837 0.00000 0.00176 0.00144 0.13939 D34 -0.01437 0.00129 0.00000 0.00720 0.00705 -0.00732 D35 2.74238 0.00047 0.00000 -0.02139 -0.02170 2.72067 D36 -1.40916 0.00402 0.00000 0.00705 0.00689 -1.40227 D37 -2.60118 0.01694 0.00000 0.01876 0.01896 -2.58222 D38 -2.75350 -0.00014 0.00000 0.02420 0.02457 -2.72893 D39 0.00325 -0.00097 0.00000 -0.00439 -0.00418 -0.00093 D40 2.13489 0.00258 0.00000 0.02405 0.02442 2.15931 D41 1.58535 0.01604 0.00000 -0.04467 -0.04531 1.54004 D42 1.43303 -0.00105 0.00000 -0.03923 -0.03970 1.39333 D43 -2.09341 -0.00187 0.00000 -0.06782 -0.06845 -2.16187 D44 0.03823 0.00168 0.00000 -0.03938 -0.03986 -0.00162 Item Value Threshold Converged? Maximum Force 0.177583 0.000450 NO RMS Force 0.027197 0.000300 NO Maximum Displacement 0.139911 0.001800 NO RMS Displacement 0.038356 0.001200 NO Predicted change in Energy=-1.705528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325301 0.804599 0.027727 2 6 0 0.060317 0.591204 -0.330869 3 6 0 -0.880913 3.222580 -0.329802 4 6 0 -1.824186 2.177305 0.029105 5 1 0 -1.665112 0.269177 0.947295 6 1 0 -2.579975 2.328010 -0.782851 7 1 0 -1.070006 4.213430 0.058246 8 1 0 0.550985 -0.287988 0.066657 9 6 0 0.939451 3.167209 0.768037 10 1 0 1.761496 3.916906 0.783008 11 1 0 0.246669 3.366076 1.616893 12 6 0 1.389153 1.911896 0.765577 13 1 0 2.500875 1.854804 0.778016 14 1 0 0.984257 1.311179 1.613833 15 1 0 -0.138051 0.108466 -1.283170 16 1 0 -1.306009 3.455215 -1.303054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447089 0.000000 3 C 2.484339 2.794648 0.000000 4 C 1.460551 2.489308 1.452990 0.000000 5 H 1.117029 2.171292 3.311878 2.123518 0.000000 6 H 2.133547 3.192480 1.972897 1.119465 2.840629 7 H 3.418513 3.814389 1.080797 2.171507 4.086770 8 H 2.171569 1.082479 3.812034 3.423524 2.448886 9 C 3.355456 2.935349 2.126510 3.027148 3.900573 10 H 4.448057 3.898079 2.950044 4.056069 5.007450 11 H 3.399662 3.395352 2.254253 2.867523 3.700547 12 C 3.023043 2.170766 2.840942 3.307322 3.472763 13 H 4.038005 2.963551 3.812423 4.401253 4.460753 14 H 2.847177 2.270220 3.303034 3.338996 2.923901 15 H 1.900688 1.085939 3.340428 2.974090 2.707899 16 H 2.965993 3.318818 1.087218 1.917345 3.917124 6 7 8 9 10 6 H 0.000000 7 H 2.557784 0.000000 8 H 4.167496 4.784396 0.000000 9 C 3.936480 2.374090 3.547003 0.000000 10 H 4.881073 2.937790 4.433918 1.112666 0.000000 11 H 3.850490 2.209304 3.980957 1.113576 1.814794 12 C 4.280743 3.441633 2.455708 1.333435 2.039364 13 H 5.336223 4.339629 2.983230 2.039743 2.190656 14 H 4.413819 3.881096 2.266895 2.040153 2.843269 15 H 3.337617 4.417994 1.566518 3.837235 4.730918 16 H 1.778818 1.575983 4.397284 3.068299 3.738234 11 12 13 14 15 11 H 0.000000 12 C 2.035840 0.000000 13 H 2.840617 1.113257 0.000000 14 H 2.183265 1.115500 1.815006 0.000000 15 H 4.378401 3.127631 3.776521 3.331474 0.000000 16 H 3.308299 3.731617 4.624342 4.283741 3.544750 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 -1.433255 -0.703621 0.301291 2 6 0 -0.411320 -1.389846 -0.459505 3 6 0 -0.295581 1.400919 -0.368444 4 6 0 -1.379512 0.755058 0.352065 5 1 0 -1.624957 -1.118808 1.320420 6 1 0 -2.250470 1.205492 -0.188067 7 1 0 0.018217 2.374721 -0.020072 8 1 0 -0.166953 -2.403752 -0.169609 9 6 0 1.634702 0.639931 0.097338 10 1 0 2.627700 1.038350 -0.208020 11 1 0 1.373193 1.039436 1.103350 12 6 0 1.579454 -0.691581 0.051836 13 1 0 2.537211 -1.149121 -0.283871 14 1 0 1.284334 -1.140763 1.029323 15 1 0 -1.065543 -1.725264 -1.258724 16 1 0 -0.899656 1.814546 -1.172216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6111715 3.2947997 2.1515894 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5816510255 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.394944702960 A.U. after 16 cycles Convg = 0.4234D-08 -V/T = 1.0187 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 -0.002519167 0.110508395 0.071453792 2 6 0.010116328 -0.009637691 0.035467836 3 6 0.021118345 0.023144153 0.043641878 4 6 0.059203628 -0.093055310 -0.049728009 5 1 -0.015637544 -0.016058474 -0.023811653 6 1 -0.039524097 -0.004202386 0.035309186 7 1 -0.002792839 0.019112628 0.028919001 8 1 0.015571459 -0.009797480 0.030639206 9 6 -0.094910516 0.103195347 -0.015780110 10 1 -0.014900499 0.012840376 -0.024189034 11 1 -0.002134084 0.008831498 0.002748872 12 6 0.003029685 -0.143047906 -0.007612102 13 1 -0.003267107 -0.019307282 -0.023671807 14 1 0.003261230 -0.007962267 -0.000226784 15 1 0.020592664 0.024528736 -0.050504846 16 1 0.042792515 0.000907660 -0.052655426 ------------------------------------------------------------------- Cartesian Forces: Max 0.143047906 RMS 0.044107007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.140245616 RMS 0.022892389 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03099 -0.01226 -0.00247 -0.00162 0.00113 Eigenvalues --- 0.01159 0.01299 0.01310 0.01849 0.02259 Eigenvalues --- 0.02597 0.02636 0.02723 0.03043 0.03751 Eigenvalues --- 0.03948 0.04751 0.05343 0.06372 0.07117 Eigenvalues --- 0.07322 0.07891 0.08432 0.08673 0.09473 Eigenvalues --- 0.11258 0.13532 0.15809 0.26113 0.28046 Eigenvalues --- 0.28534 0.31127 0.32435 0.33149 0.33261 Eigenvalues --- 0.35338 0.35950 0.38473 0.39548 0.48086 Eigenvalues --- 0.53563 0.95868 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D32 1 0.54488 0.52011 0.20872 0.19430 0.16883 D41 R6 R11 D40 D43 1 -0.16354 0.15192 0.14792 0.13126 -0.12825 RFO step: Lambda0=7.417447125D-02 Lambda=-1.23674680D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.04201751 RMS(Int)= 0.00156833 Iteration 2 RMS(Cart)= 0.00152280 RMS(Int)= 0.00063927 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00063927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73460 0.00922 0.00000 -0.01434 -0.01436 2.72024 R2 2.76004 -0.06314 0.00000 -0.02887 -0.02878 2.73126 R3 2.11088 -0.00715 0.00000 -0.00265 -0.00265 2.10823 R4 2.04559 0.02847 0.00000 0.00610 0.00645 2.05204 R5 4.10215 -0.04946 0.00000 0.20152 0.20094 4.30309 R6 4.29009 -0.01091 0.00000 0.06300 0.06343 4.35352 R7 2.05213 0.02962 0.00000 0.01161 0.01161 2.06373 R8 2.74575 0.02942 0.00000 -0.00090 -0.00079 2.74496 R9 2.04241 0.02673 0.00000 0.01462 0.01472 2.05713 R10 4.01852 -0.05296 0.00000 0.02524 0.02535 4.04387 R11 4.25992 -0.00852 0.00000 0.00554 0.00553 4.26545 R12 2.05454 0.03060 0.00000 0.01143 0.01143 2.06597 R13 2.11548 0.00051 0.00000 -0.00256 -0.00256 2.11292 R14 4.48638 -0.00646 0.00000 0.02371 0.02378 4.51016 R15 4.64062 -0.01171 0.00000 0.10071 0.10031 4.74093 R16 2.10263 -0.00268 0.00000 -0.00586 -0.00586 2.09677 R17 2.10435 0.00538 0.00000 0.00046 0.00067 2.10502 R18 2.51983 0.14025 0.00000 0.02860 0.02852 2.54834 R19 2.10375 -0.00254 0.00000 -0.00684 -0.00684 2.09691 R20 2.10799 0.00737 0.00000 -0.01076 -0.01069 2.09730 A1 2.05544 0.02427 0.00000 0.00370 0.00291 2.05835 A2 2.00932 -0.00773 0.00000 0.01376 0.01431 2.02363 A3 1.92390 0.00328 0.00000 0.00055 0.00034 1.92423 A4 2.05194 -0.01035 0.00000 0.02704 0.02579 2.07773 A5 1.95117 -0.01655 0.00000 -0.05341 -0.05384 1.89732 A6 1.70183 -0.01035 0.00000 -0.03826 -0.03778 1.66405 A7 1.67896 0.02864 0.00000 0.04745 0.04722 1.72618 A8 1.32691 -0.00436 0.00000 -0.03742 -0.03658 1.29033 A9 1.61460 0.01024 0.00000 0.04395 0.04241 1.65701 A10 2.54138 -0.02322 0.00000 0.00159 0.00189 2.54327 A11 2.04571 -0.01711 0.00000 -0.01780 -0.01770 2.02801 A12 1.99268 -0.01732 0.00000 -0.02106 -0.02231 1.97037 A13 1.72866 -0.01074 0.00000 -0.03790 -0.03898 1.68968 A14 1.69232 0.04166 0.00000 0.05255 0.05145 1.74377 A15 1.28607 -0.00170 0.00000 0.00751 0.00780 1.29387 A16 1.62766 0.01165 0.00000 0.03477 0.03596 1.66362 A17 2.50214 -0.03753 0.00000 -0.04673 -0.04511 2.45703 A18 2.84045 -0.01958 0.00000 0.00630 0.00348 2.84393 A19 2.04221 0.02213 0.00000 0.01158 0.01084 2.05305 A20 1.93526 -0.01164 0.00000 0.00839 0.00774 1.94300 A21 1.73380 0.02060 0.00000 0.02798 0.02822 1.76202 A22 2.24189 -0.02326 0.00000 -0.03217 -0.03189 2.21000 A23 1.88837 -0.00233 0.00000 0.00005 -0.00015 1.88822 A24 1.90968 -0.01690 0.00000 -0.03457 -0.03457 1.87511 A25 1.18384 -0.00015 0.00000 0.00089 0.00118 1.18502 A26 2.34587 0.00089 0.00000 0.00485 0.00444 2.35031 A27 1.90609 -0.00770 0.00000 0.01454 0.01435 1.92043 A28 1.96619 0.01716 0.00000 0.01677 0.01656 1.98275 A29 1.95988 -0.00228 0.00000 0.00879 0.00830 1.96817 A30 1.94683 -0.00765 0.00000 -0.02866 -0.02887 1.91797 A31 2.19660 -0.01833 0.00000 -0.00630 -0.00563 2.19097 A32 2.38730 -0.00307 0.00000 -0.03515 -0.03537 2.35194 A33 1.87348 -0.01521 0.00000 -0.00107 -0.00092 1.87256 A34 1.17030 -0.00081 0.00000 -0.05047 -0.04989 1.12041 A35 1.96605 0.01843 0.00000 0.02739 0.02689 1.99294 A36 1.96400 0.00018 0.00000 0.03501 0.03420 1.99821 A37 1.90324 -0.00848 0.00000 0.01957 0.01723 1.92047 A38 3.38078 0.01829 0.00000 0.00919 0.00944 3.39023 A39 3.24245 -0.01492 0.00000 -0.01914 -0.01934 3.22312 D1 2.67980 0.00788 0.00000 -0.02106 -0.02203 2.65777 D2 0.85981 0.01071 0.00000 0.05598 0.05543 0.91524 D3 1.31645 0.01829 0.00000 0.03983 0.03984 1.35629 D4 -1.92600 0.03322 0.00000 0.05897 0.05918 -1.86682 D5 0.36316 -0.01575 0.00000 -0.04192 -0.04276 0.32040 D6 -1.45683 -0.01293 0.00000 0.03512 0.03469 -1.42214 D7 -1.00019 -0.00534 0.00000 0.01898 0.01911 -0.98108 D8 2.04054 0.00958 0.00000 0.03812 0.03844 2.07899 D9 -0.00190 -0.01093 0.00000 -0.03787 -0.03861 -0.04051 D10 1.96891 0.02120 0.00000 0.01143 0.01103 1.97994 D11 2.35198 0.00615 0.00000 -0.01223 -0.01289 2.33909 D12 -1.96039 0.03828 0.00000 0.03707 0.03675 -1.92364 D13 -0.80509 0.01139 0.00000 -0.01616 -0.01535 -0.82044 D14 2.98647 0.01659 0.00000 -0.01235 -0.01159 2.97487 D15 1.67655 -0.00688 0.00000 -0.02022 -0.02046 1.65609 D16 -0.81509 -0.00168 0.00000 -0.01641 -0.01670 -0.83179 D17 -2.69340 0.00732 0.00000 -0.02113 -0.02122 -2.71463 D18 1.50770 -0.00294 0.00000 -0.05579 -0.05614 1.45157 D19 -0.90455 0.00654 0.00000 -0.04816 -0.04804 -0.95259 D20 -2.98664 -0.00372 0.00000 -0.08281 -0.08295 -3.06958 D21 -1.36289 -0.00051 0.00000 -0.03193 -0.03165 -1.39455 D22 2.83821 -0.01076 0.00000 -0.06659 -0.06657 2.77165 D23 1.89148 -0.02498 0.00000 -0.08547 -0.08571 1.80576 D24 -0.19060 -0.03523 0.00000 -0.12012 -0.12063 -0.31123 D25 -2.99103 -0.01953 0.00000 0.04034 0.04060 -2.95043 D26 0.82875 -0.01445 0.00000 0.05564 0.05540 0.88416 D27 0.74909 0.00229 0.00000 0.06379 0.06390 0.81299 D28 -1.71432 0.00736 0.00000 0.07909 0.07871 -1.63561 D29 -0.00206 -0.00359 0.00000 -0.02439 -0.02468 -0.02674 D30 -0.14877 -0.01957 0.00000 -0.01039 -0.00999 -0.15876 D31 2.57922 -0.02102 0.00000 -0.03756 -0.03780 2.54142 D32 -1.54372 -0.01785 0.00000 0.03714 0.03802 -1.50570 D33 0.13939 0.01735 0.00000 -0.04171 -0.04228 0.09711 D34 -0.00732 0.00137 0.00000 -0.02771 -0.02759 -0.03492 D35 2.72067 -0.00007 0.00000 -0.05487 -0.05541 2.66526 D36 -1.40227 0.00310 0.00000 0.01982 0.02042 -1.38185 D37 -2.58222 0.01650 0.00000 0.00802 0.00770 -2.57452 D38 -2.72893 0.00051 0.00000 0.02202 0.02239 -2.70654 D39 -0.00093 -0.00093 0.00000 -0.00515 -0.00543 -0.00636 D40 2.15931 0.00224 0.00000 0.06955 0.07040 2.22971 D41 1.54004 0.01525 0.00000 -0.03113 -0.03176 1.50828 D42 1.39333 -0.00073 0.00000 -0.01713 -0.01707 1.37625 D43 -2.16187 -0.00218 0.00000 -0.04430 -0.04489 -2.20675 D44 -0.00162 0.00099 0.00000 0.03040 0.03094 0.02932 Item Value Threshold Converged? Maximum Force 0.140246 0.000450 NO RMS Force 0.022892 0.000300 NO Maximum Displacement 0.163904 0.001800 NO RMS Displacement 0.042325 0.001200 NO Predicted change in Energy=-1.539073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331171 0.812432 0.054184 2 6 0 0.020748 0.564834 -0.373763 3 6 0 -0.866751 3.213875 -0.350320 4 6 0 -1.805470 2.177669 0.043439 5 1 0 -1.646918 0.301341 0.994244 6 1 0 -2.612399 2.321818 -0.716995 7 1 0 -1.071802 4.215414 0.023699 8 1 0 0.550529 -0.295443 0.024253 9 6 0 0.935654 3.186234 0.802875 10 1 0 1.725559 3.965353 0.815245 11 1 0 0.209284 3.366133 1.628017 12 6 0 1.418995 1.927314 0.798299 13 1 0 2.526915 1.865670 0.801134 14 1 0 0.999621 1.270636 1.588650 15 1 0 -0.189868 0.105837 -1.342063 16 1 0 -1.219274 3.410952 -1.366251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439489 0.000000 3 C 2.479160 2.793854 0.000000 4 C 1.445319 2.471916 1.452571 0.000000 5 H 1.115626 2.173012 3.301419 2.109450 0.000000 6 H 2.124737 3.184064 1.994368 1.118111 2.818301 7 H 3.412987 3.831237 1.088585 2.165886 4.073412 8 H 2.183823 1.085892 3.803196 3.415756 2.475037 9 C 3.366596 3.015505 2.139926 3.017898 3.876713 10 H 4.456874 3.985430 2.939954 4.032328 4.983034 11 H 3.372142 3.448180 2.257178 2.825345 3.638696 12 C 3.059426 2.277098 2.863424 3.321095 3.475918 13 H 4.068424 3.058338 3.828899 4.409196 4.461536 14 H 2.827920 2.303783 3.319507 3.328502 2.880455 15 H 1.936842 1.092081 3.331910 2.970232 2.760352 16 H 2.963522 3.259306 1.093265 1.962610 3.927403 6 7 8 9 10 6 H 0.000000 7 H 2.551033 0.000000 8 H 4.171765 4.793724 0.000000 9 C 3.955490 2.386673 3.588405 0.000000 10 H 4.885371 2.917928 4.490073 1.109563 0.000000 11 H 3.814652 2.221778 4.011938 1.113928 1.821744 12 C 4.324799 3.469795 2.508790 1.348525 2.061037 13 H 5.378228 4.367661 3.029860 2.067850 2.247452 14 H 4.412218 3.925759 2.258678 2.071485 2.895970 15 H 3.342146 4.419472 1.605002 3.918725 4.818579 16 H 1.883757 1.612721 4.336251 3.065831 3.706525 11 12 13 14 15 11 H 0.000000 12 C 2.054759 0.000000 13 H 2.882106 1.109637 0.000000 14 H 2.239931 1.109845 1.818482 0.000000 15 H 4.428344 3.238421 3.882166 3.370567 0.000000 16 H 3.317895 3.721146 4.595583 4.270350 3.461799 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 -1.451678 -0.641570 0.338627 2 6 0 -0.527740 -1.381355 -0.480633 3 6 0 -0.248662 1.397286 -0.397616 4 6 0 -1.329918 0.798363 0.365365 5 1 0 -1.612187 -1.034744 1.370264 6 1 0 -2.218205 1.290307 -0.102726 7 1 0 0.089554 2.376832 -0.064277 8 1 0 -0.276842 -2.400844 -0.203406 9 6 0 1.670317 0.597107 0.108860 10 1 0 2.657405 0.997823 -0.201323 11 1 0 1.388702 1.006073 1.105993 12 6 0 1.592771 -0.748136 0.055689 13 1 0 2.521822 -1.243597 -0.294564 14 1 0 1.236945 -1.225810 0.992156 15 1 0 -1.207611 -1.667498 -1.285952 16 1 0 -0.810113 1.771289 -1.257920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5701704 3.2259246 2.1362510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1476125960 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.379407892430 A.U. after 16 cycles Convg = 0.6265D-08 -V/T = 1.0180 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 0.009847667 0.095615154 0.063756628 2 6 0.004071883 -0.018387272 0.030083420 3 6 0.011799144 0.026969610 0.038308725 4 6 0.049659941 -0.077956005 -0.051902693 5 1 -0.015936829 -0.016065828 -0.020602666 6 1 -0.034848060 0.000571259 0.037028015 7 1 -0.003198324 0.014411467 0.023162609 8 1 0.013310129 -0.005779021 0.026345543 9 6 -0.081069144 0.069411552 -0.012778802 10 1 -0.013529247 0.010538020 -0.023483394 11 1 -0.001250755 0.007308350 0.001284585 12 6 -0.000276116 -0.105380654 -0.003899710 13 1 -0.002951181 -0.015850495 -0.023356388 14 1 0.001407522 -0.006828778 -0.001505154 15 1 0.018824847 0.026419425 -0.041804292 16 1 0.044138522 -0.004996782 -0.040636424 ------------------------------------------------------------------- Cartesian Forces: Max 0.105380654 RMS 0.036564255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103159158 RMS 0.018773328 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03707 -0.01047 -0.00255 -0.00155 0.00144 Eigenvalues --- 0.01167 0.01290 0.01325 0.01844 0.02250 Eigenvalues --- 0.02603 0.02617 0.02740 0.03059 0.03742 Eigenvalues --- 0.03937 0.04749 0.05331 0.06363 0.07106 Eigenvalues --- 0.07275 0.07848 0.08356 0.08650 0.09409 Eigenvalues --- 0.11160 0.13177 0.15710 0.26131 0.27931 Eigenvalues --- 0.28374 0.31119 0.32436 0.33139 0.33249 Eigenvalues --- 0.35293 0.35889 0.38424 0.39531 0.47979 Eigenvalues --- 0.53534 0.95822 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D32 1 0.54599 0.50376 0.21190 0.18709 0.17477 D41 D40 R6 R11 D43 1 -0.16395 0.14510 0.14341 0.13621 -0.13078 RFO step: Lambda0=5.792285788D-02 Lambda=-1.06700713D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.04490971 RMS(Int)= 0.00179905 Iteration 2 RMS(Cart)= 0.00174303 RMS(Int)= 0.00075735 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00075735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72024 0.00510 0.00000 -0.02185 -0.02187 2.69837 R2 2.73126 -0.04983 0.00000 -0.01578 -0.01571 2.71555 R3 2.10823 -0.00549 0.00000 -0.00150 -0.00150 2.10673 R4 2.05204 0.02241 0.00000 0.00488 0.00519 2.05723 R5 4.30309 -0.04292 0.00000 0.19589 0.19487 4.49797 R6 4.35352 -0.01029 0.00000 0.05142 0.05194 4.40546 R7 2.06373 0.02233 0.00000 0.00851 0.00851 2.07225 R8 2.74496 0.02136 0.00000 -0.00570 -0.00556 2.73940 R9 2.05713 0.02048 0.00000 0.01419 0.01427 2.07139 R10 4.04387 -0.04766 0.00000 -0.00978 -0.00973 4.03414 R11 4.26545 -0.00848 0.00000 -0.00905 -0.00912 4.25633 R12 2.06597 0.02263 0.00000 0.00704 0.00704 2.07301 R13 2.11292 0.00004 0.00000 -0.00456 -0.00456 2.10836 R14 4.51016 -0.00621 0.00000 0.00972 0.00995 4.52011 R15 4.74093 -0.01074 0.00000 0.09843 0.09820 4.83913 R16 2.09677 -0.00249 0.00000 -0.00484 -0.00484 2.09193 R17 2.10502 0.00435 0.00000 0.00137 0.00176 2.10678 R18 2.54834 0.10316 0.00000 0.01955 0.01948 2.56783 R19 2.09691 -0.00213 0.00000 -0.00527 -0.00527 2.09164 R20 2.09730 0.00648 0.00000 -0.00909 -0.00889 2.08842 A1 2.05835 0.02010 0.00000 0.00305 0.00227 2.06062 A2 2.02363 -0.00644 0.00000 0.01379 0.01442 2.03804 A3 1.92423 0.00343 0.00000 -0.00131 -0.00161 1.92263 A4 2.07773 -0.01088 0.00000 0.02545 0.02395 2.10167 A5 1.89732 -0.01456 0.00000 -0.06146 -0.06190 1.83542 A6 1.66405 -0.00950 0.00000 -0.04308 -0.04256 1.62149 A7 1.72618 0.02564 0.00000 0.05408 0.05372 1.77990 A8 1.29033 -0.00332 0.00000 -0.03617 -0.03515 1.25518 A9 1.65701 0.00927 0.00000 0.04221 0.04034 1.69736 A10 2.54327 -0.02185 0.00000 -0.00029 0.00005 2.54331 A11 2.02801 -0.01611 0.00000 -0.02231 -0.02210 2.00591 A12 1.97037 -0.01512 0.00000 -0.01945 -0.02081 1.94956 A13 1.68968 -0.01008 0.00000 -0.03692 -0.03823 1.65145 A14 1.74377 0.03449 0.00000 0.05902 0.05751 1.80128 A15 1.29387 -0.00071 0.00000 0.01430 0.01458 1.30844 A16 1.66362 0.01238 0.00000 0.03063 0.03206 1.69568 A17 2.45703 -0.03226 0.00000 -0.05820 -0.05610 2.40092 A18 2.84393 -0.01948 0.00000 -0.01010 -0.01347 2.83046 A19 2.05305 0.01738 0.00000 0.00723 0.00643 2.05948 A20 1.94300 -0.00894 0.00000 0.01155 0.01088 1.95388 A21 1.76202 0.01788 0.00000 0.03230 0.03255 1.79457 A22 2.21000 -0.02176 0.00000 -0.04154 -0.04122 2.16878 A23 1.88822 0.00015 0.00000 0.00493 0.00465 1.89287 A24 1.87511 -0.01544 0.00000 -0.04413 -0.04409 1.83102 A25 1.18502 0.00025 0.00000 0.00718 0.00738 1.19240 A26 2.35031 0.00277 0.00000 0.01104 0.01047 2.36078 A27 1.92043 -0.00589 0.00000 0.01025 0.01007 1.93050 A28 1.98275 0.01367 0.00000 0.01662 0.01637 1.99912 A29 1.96817 -0.00236 0.00000 0.01053 0.01004 1.97822 A30 1.91797 -0.00528 0.00000 -0.02841 -0.02879 1.88918 A31 2.19097 -0.01650 0.00000 -0.00528 -0.00441 2.18655 A32 2.35194 -0.00167 0.00000 -0.03545 -0.03579 2.31615 A33 1.87256 -0.01304 0.00000 0.00014 0.00040 1.87295 A34 1.12041 -0.00085 0.00000 -0.05453 -0.05381 1.06660 A35 1.99294 0.01468 0.00000 0.02528 0.02470 2.01764 A36 1.99821 0.00009 0.00000 0.03591 0.03501 2.03322 A37 1.92047 -0.00696 0.00000 0.01757 0.01495 1.93542 A38 3.39023 0.01614 0.00000 0.01100 0.01116 3.40139 A39 3.22312 -0.01483 0.00000 -0.02193 -0.02234 3.20078 D1 2.65777 0.00738 0.00000 -0.01992 -0.02124 2.63653 D2 0.91524 0.00902 0.00000 0.05992 0.05923 0.97447 D3 1.35629 0.01580 0.00000 0.04663 0.04640 1.40269 D4 -1.86682 0.03064 0.00000 0.06856 0.06874 -1.79808 D5 0.32040 -0.01433 0.00000 -0.03801 -0.03907 0.28133 D6 -1.42214 -0.01269 0.00000 0.04183 0.04141 -1.38073 D7 -0.98108 -0.00591 0.00000 0.02855 0.02857 -0.95251 D8 2.07899 0.00892 0.00000 0.05048 0.05091 2.12990 D9 -0.04051 -0.01014 0.00000 -0.05577 -0.05660 -0.09711 D10 1.97994 0.01853 0.00000 0.00076 0.00037 1.98031 D11 2.33909 0.00562 0.00000 -0.03228 -0.03310 2.30599 D12 -1.92364 0.03429 0.00000 0.02424 0.02387 -1.89977 D13 -0.82044 0.01019 0.00000 -0.01229 -0.01165 -0.83209 D14 2.97487 0.01532 0.00000 -0.00700 -0.00628 2.96859 D15 1.65609 -0.00661 0.00000 -0.02335 -0.02364 1.63244 D16 -0.83179 -0.00149 0.00000 -0.01805 -0.01827 -0.85006 D17 -2.71463 0.00571 0.00000 -0.02372 -0.02368 -2.73831 D18 1.45157 -0.00561 0.00000 -0.06572 -0.06604 1.38553 D19 -0.95259 0.00656 0.00000 -0.03867 -0.03850 -0.99109 D20 -3.06958 -0.00476 0.00000 -0.08067 -0.08086 3.13274 D21 -1.39455 0.00016 0.00000 -0.02534 -0.02499 -1.41953 D22 2.77165 -0.01117 0.00000 -0.06735 -0.06734 2.70431 D23 1.80576 -0.02254 0.00000 -0.08436 -0.08452 1.72124 D24 -0.31123 -0.03387 0.00000 -0.12636 -0.12687 -0.43811 D25 -2.95043 -0.01705 0.00000 0.03799 0.03846 -2.91197 D26 0.88416 -0.01235 0.00000 0.05758 0.05739 0.94155 D27 0.81299 0.00205 0.00000 0.06071 0.06073 0.87371 D28 -1.63561 0.00675 0.00000 0.08030 0.07966 -1.55595 D29 -0.02674 -0.00350 0.00000 -0.02845 -0.02880 -0.05554 D30 -0.15876 -0.01747 0.00000 -0.01421 -0.01376 -0.17252 D31 2.54142 -0.01969 0.00000 -0.04268 -0.04294 2.49847 D32 -1.50570 -0.01594 0.00000 0.03947 0.04046 -1.46523 D33 0.09711 0.01501 0.00000 -0.04673 -0.04749 0.04962 D34 -0.03492 0.00105 0.00000 -0.03249 -0.03245 -0.06737 D35 2.66526 -0.00117 0.00000 -0.06097 -0.06163 2.60363 D36 -1.38185 0.00257 0.00000 0.02119 0.02177 -1.36008 D37 -2.57452 0.01527 0.00000 0.01322 0.01285 -2.56167 D38 -2.70654 0.00130 0.00000 0.02746 0.02789 -2.67865 D39 -0.00636 -0.00092 0.00000 -0.00101 -0.00130 -0.00766 D40 2.22971 0.00283 0.00000 0.08115 0.08211 2.31182 D41 1.50828 0.01391 0.00000 -0.02370 -0.02440 1.48388 D42 1.37625 -0.00006 0.00000 -0.00946 -0.00936 1.36689 D43 -2.20675 -0.00228 0.00000 -0.03793 -0.03855 -2.24530 D44 0.02932 0.00147 0.00000 0.04422 0.04486 0.07418 Item Value Threshold Converged? Maximum Force 0.103159 0.000450 NO RMS Force 0.018773 0.000300 NO Maximum Displacement 0.209701 0.001800 NO RMS Displacement 0.045202 0.001200 NO Predicted change in Energy=-1.647403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329603 0.819502 0.084648 2 6 0 -0.022685 0.536327 -0.416075 3 6 0 -0.846008 3.203848 -0.366263 4 6 0 -1.784376 2.182324 0.054892 5 1 0 -1.611352 0.341493 1.051590 6 1 0 -2.636374 2.322311 -0.651705 7 1 0 -1.074001 4.215426 -0.010962 8 1 0 0.548825 -0.302226 -0.021941 9 6 0 0.918742 3.198177 0.834943 10 1 0 1.672827 4.008608 0.838491 11 1 0 0.165042 3.359912 1.640357 12 6 0 1.439218 1.942989 0.828754 13 1 0 2.544437 1.883529 0.820373 14 1 0 1.011610 1.228364 1.555255 15 1 0 -0.244345 0.103072 -1.398755 16 1 0 -1.108306 3.366413 -1.418952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427917 0.000000 3 C 2.474326 2.792134 0.000000 4 C 1.437006 2.456557 1.449627 0.000000 5 H 1.114832 2.171604 3.284682 2.100477 0.000000 6 H 2.123275 3.174371 2.015936 1.115696 2.806336 7 H 3.406871 3.847746 1.096133 2.154639 4.052791 8 H 2.190463 1.088640 3.789020 3.409211 2.496639 9 C 3.357990 3.088167 2.134776 2.991201 3.822166 10 H 4.444464 4.062687 2.905786 3.987679 4.927369 11 H 3.332848 3.498111 2.252354 2.775002 3.551488 12 C 3.079332 2.380222 2.870555 3.323808 3.452596 13 H 4.084316 3.151805 3.827070 4.406116 4.438684 14 H 2.794840 2.331271 3.323479 3.313407 2.814275 15 H 1.972699 1.096587 3.323078 2.967840 2.815980 16 H 2.965896 3.192760 1.096988 2.007823 3.937864 6 7 8 9 10 6 H 0.000000 7 H 2.536818 0.000000 8 H 4.174960 4.800298 0.000000 9 C 3.951723 2.391940 3.622694 0.000000 10 H 4.861429 2.882604 4.537291 1.107002 0.000000 11 H 3.765381 2.234723 4.040021 1.114861 1.826804 12 C 4.352711 3.490754 2.560756 1.358835 2.078810 13 H 5.403735 4.384285 3.077253 2.090788 2.296952 14 H 4.401725 3.965520 2.245979 2.099438 2.946305 15 H 3.347373 4.418795 1.639818 3.990220 4.892241 16 H 2.003450 1.644517 4.261060 3.035996 3.639115 11 12 13 14 15 11 H 0.000000 12 C 2.071206 0.000000 13 H 2.917807 1.106849 0.000000 14 H 2.295085 1.105143 1.821772 0.000000 15 H 4.473343 3.343871 3.983951 3.401453 0.000000 16 H 3.313733 3.683503 4.533878 4.232163 3.375830 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 -1.460405 -0.577035 0.378117 2 6 0 -0.652857 -1.364257 -0.497722 3 6 0 -0.190183 1.388334 -0.425719 4 6 0 -1.271300 0.847469 0.374324 5 1 0 -1.574652 -0.946646 1.423672 6 1 0 -2.165060 1.385750 -0.020929 7 1 0 0.169397 2.374580 -0.110235 8 1 0 -0.397653 -2.390377 -0.238711 9 6 0 1.693779 0.545775 0.120219 10 1 0 2.673416 0.949396 -0.200492 11 1 0 1.401584 0.965728 1.110763 12 6 0 1.593586 -0.807958 0.058589 13 1 0 2.493174 -1.337909 -0.308847 14 1 0 1.174979 -1.312362 0.948357 15 1 0 -1.354910 -1.596417 -1.307491 16 1 0 -0.695992 1.714292 -1.342939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385465 3.1850811 2.1348936 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9223760034 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.362414320790 A.U. after 17 cycles Convg = 0.2342D-08 -V/T = 1.0172 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 0.021195297 0.080655310 0.054140401 2 6 -0.005052287 -0.027188434 0.023874760 3 6 0.000221273 0.028968690 0.032223566 4 6 0.041054181 -0.064384952 -0.053342777 5 1 -0.015335414 -0.015014171 -0.016650483 6 1 -0.030654025 0.004815018 0.038385846 7 1 -0.003600771 0.010685341 0.017756278 8 1 0.011239782 -0.002917546 0.022419995 9 6 -0.065117016 0.041509981 -0.007842800 10 1 -0.012167625 0.008437544 -0.022607365 11 1 -0.000619272 0.005890260 -0.000417213 12 6 -0.000793623 -0.071213653 0.002050973 13 1 -0.002656841 -0.012756762 -0.022842671 14 1 -0.000383761 -0.005888653 -0.003107451 15 1 0.017287553 0.028116578 -0.034395975 16 1 0.045382550 -0.009714552 -0.029645084 ------------------------------------------------------------------- Cartesian Forces: Max 0.080655310 RMS 0.030254613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071430146 RMS 0.015218239 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04978 -0.00813 -0.00231 -0.00143 0.00200 Eigenvalues --- 0.01167 0.01279 0.01329 0.01833 0.02233 Eigenvalues --- 0.02591 0.02619 0.02739 0.03080 0.03707 Eigenvalues --- 0.03915 0.04717 0.05301 0.06336 0.07086 Eigenvalues --- 0.07184 0.07786 0.08225 0.08609 0.09311 Eigenvalues --- 0.10999 0.12690 0.15549 0.26108 0.27741 Eigenvalues --- 0.28156 0.31108 0.32422 0.33120 0.33235 Eigenvalues --- 0.35220 0.35802 0.38342 0.39497 0.47766 Eigenvalues --- 0.53496 0.95723 Eigenvectors required to have negative eigenvalues: R5 R10 R15 D32 R14 1 0.54889 0.46666 0.21943 0.17828 0.17030 D41 D40 R6 D43 D6 1 -0.16068 0.15880 0.14189 -0.13192 0.12008 RFO step: Lambda0=3.302992602D-02 Lambda=-9.64253933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.05083013 RMS(Int)= 0.00235381 Iteration 2 RMS(Cart)= 0.00241280 RMS(Int)= 0.00082872 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00082871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69837 0.00032 0.00000 -0.01609 -0.01610 2.68227 R2 2.71555 -0.03758 0.00000 -0.01419 -0.01379 2.70176 R3 2.10673 -0.00413 0.00000 -0.00046 -0.00046 2.10627 R4 2.05723 0.01716 0.00000 0.01242 0.01247 2.06970 R5 4.49797 -0.03438 0.00000 -0.00357 -0.00346 4.49451 R6 4.40546 -0.00905 0.00000 -0.01258 -0.01260 4.39286 R7 2.07225 0.01622 0.00000 0.00363 0.00363 2.07588 R8 2.73940 0.01403 0.00000 -0.01660 -0.01625 2.72315 R9 2.07139 0.01517 0.00000 0.00214 0.00231 2.07371 R10 4.03414 -0.04040 0.00000 0.16778 0.16672 4.20086 R11 4.25633 -0.00789 0.00000 0.04702 0.04737 4.30370 R12 2.07301 0.01616 0.00000 0.00410 0.00410 2.07711 R13 2.10836 -0.00030 0.00000 -0.00592 -0.00592 2.10244 R14 4.52011 -0.00527 0.00000 0.09127 0.09118 4.61129 R15 4.83913 -0.00885 0.00000 0.00258 0.00276 4.84189 R16 2.09193 -0.00218 0.00000 -0.00567 -0.00567 2.08626 R17 2.10678 0.00319 0.00000 -0.01207 -0.01174 2.09504 R18 2.56783 0.07143 0.00000 0.01195 0.01156 2.57938 R19 2.09164 -0.00179 0.00000 -0.00401 -0.00401 2.08763 R20 2.08842 0.00528 0.00000 0.00232 0.00226 2.09068 A1 2.06062 0.01689 0.00000 0.02150 0.02071 2.08133 A2 2.03804 -0.00558 0.00000 -0.00538 -0.00575 2.03230 A3 1.92263 0.00329 0.00000 0.00288 0.00347 1.92610 A4 2.10167 -0.01047 0.00000 -0.01582 -0.01574 2.08594 A5 1.83542 -0.01306 0.00000 -0.03628 -0.03734 1.79809 A6 1.62149 -0.00894 0.00000 -0.04826 -0.04885 1.57265 A7 1.77990 0.02302 0.00000 0.07340 0.07213 1.85203 A8 1.25518 -0.00279 0.00000 0.00649 0.00642 1.26160 A9 1.69736 0.00865 0.00000 0.03400 0.03488 1.73223 A10 2.54331 -0.02033 0.00000 -0.06448 -0.06379 2.47952 A11 2.00591 -0.01402 0.00000 0.02759 0.02666 2.03257 A12 1.94956 -0.01305 0.00000 -0.05987 -0.06052 1.88904 A13 1.65145 -0.00921 0.00000 -0.04331 -0.04369 1.60776 A14 1.80128 0.02864 0.00000 0.06269 0.06000 1.86128 A15 1.30844 -0.00016 0.00000 -0.02353 -0.02243 1.28601 A16 1.69568 0.01279 0.00000 0.05342 0.05150 1.74718 A17 2.40092 -0.02802 0.00000 -0.03055 -0.02939 2.37153 A18 2.83046 -0.01948 0.00000 -0.01953 -0.02181 2.80865 A19 2.05948 0.01272 0.00000 -0.01276 -0.01336 2.04612 A20 1.95388 -0.00661 0.00000 0.02715 0.02715 1.98102 A21 1.79457 0.01597 0.00000 0.03816 0.03744 1.83201 A22 2.16878 -0.01981 0.00000 -0.02161 -0.02079 2.14799 A23 1.89287 0.00177 0.00000 -0.02136 -0.02165 1.87121 A24 1.83102 -0.01388 0.00000 -0.01626 -0.01614 1.81488 A25 1.19240 0.00026 0.00000 -0.04064 -0.03975 1.15265 A26 2.36078 0.00389 0.00000 -0.02865 -0.02903 2.33175 A27 1.93050 -0.00412 0.00000 0.01549 0.01304 1.94354 A28 1.99912 0.01068 0.00000 0.02657 0.02571 2.02484 A29 1.97822 -0.00200 0.00000 0.03791 0.03682 2.01504 A30 1.88918 -0.00348 0.00000 0.00623 0.00589 1.89507 A31 2.18655 -0.01453 0.00000 -0.04685 -0.04667 2.13989 A32 2.31615 -0.00068 0.00000 0.01162 0.01110 2.32725 A33 1.87295 -0.01105 0.00000 -0.04643 -0.04654 1.82641 A34 1.06660 -0.00125 0.00000 0.00087 0.00077 1.06737 A35 2.01764 0.01141 0.00000 0.01742 0.01730 2.03494 A36 2.03322 0.00030 0.00000 0.01104 0.01121 2.04442 A37 1.93542 -0.00535 0.00000 0.01084 0.00954 1.94495 A38 3.40139 0.01408 0.00000 0.02513 0.02328 3.42468 A39 3.20078 -0.01488 0.00000 -0.06551 -0.06686 3.13392 D1 2.63653 0.00657 0.00000 0.03065 0.03084 2.66737 D2 0.97447 0.00799 0.00000 0.05734 0.05708 1.03155 D3 1.40269 0.01365 0.00000 0.04982 0.04999 1.45268 D4 -1.79808 0.02853 0.00000 0.11533 0.11685 -1.68124 D5 0.28133 -0.01299 0.00000 0.00581 0.00590 0.28724 D6 -1.38073 -0.01157 0.00000 0.03250 0.03214 -1.34859 D7 -0.95251 -0.00591 0.00000 0.02498 0.02505 -0.92746 D8 2.12990 0.00897 0.00000 0.09049 0.09191 2.22181 D9 -0.09711 -0.00959 0.00000 0.01561 0.01647 -0.08064 D10 1.98031 0.01627 0.00000 0.08050 0.08095 2.06127 D11 2.30599 0.00452 0.00000 0.03474 0.03554 2.34153 D12 -1.89977 0.03038 0.00000 0.09963 0.10002 -1.79975 D13 -0.83209 0.00859 0.00000 -0.04608 -0.04534 -0.87743 D14 2.96859 0.01351 0.00000 -0.02102 -0.02137 2.94722 D15 1.63244 -0.00620 0.00000 -0.07805 -0.07557 1.55688 D16 -0.85006 -0.00128 0.00000 -0.05299 -0.05161 -0.90167 D17 -2.73831 0.00441 0.00000 0.01461 0.01585 -2.72246 D18 1.38553 -0.00765 0.00000 -0.04272 -0.04145 1.34408 D19 -0.99109 0.00601 0.00000 -0.04283 -0.04248 -1.03357 D20 3.13274 -0.00605 0.00000 -0.10015 -0.09978 3.03297 D21 -1.41953 0.00051 0.00000 -0.03224 -0.03225 -1.45178 D22 2.70431 -0.01156 0.00000 -0.08957 -0.08954 2.61476 D23 1.72124 -0.02084 0.00000 -0.09130 -0.09245 1.62879 D24 -0.43811 -0.03290 0.00000 -0.14863 -0.14974 -0.58785 D25 -2.91197 -0.01420 0.00000 0.00767 0.00757 -2.90440 D26 0.94155 -0.00994 0.00000 0.01910 0.01889 0.96044 D27 0.87371 0.00180 0.00000 0.05106 0.05093 0.92464 D28 -1.55595 0.00606 0.00000 0.06250 0.06225 -1.49370 D29 -0.05554 -0.00333 0.00000 0.01686 0.01721 -0.03833 D30 -0.17252 -0.01498 0.00000 0.02996 0.03053 -0.14199 D31 2.49847 -0.01805 0.00000 -0.03232 -0.03196 2.46651 D32 -1.46523 -0.01332 0.00000 0.01676 0.01723 -1.44800 D33 0.04962 0.01225 0.00000 -0.00357 -0.00354 0.04607 D34 -0.06737 0.00061 0.00000 0.00953 0.00978 -0.05759 D35 2.60363 -0.00246 0.00000 -0.05276 -0.05272 2.55091 D36 -1.36008 0.00227 0.00000 -0.00367 -0.00352 -1.36360 D37 -2.56167 0.01386 0.00000 0.04644 0.04684 -2.51483 D38 -2.67865 0.00221 0.00000 0.05954 0.06016 -2.61849 D39 -0.00766 -0.00086 0.00000 -0.00275 -0.00233 -0.00999 D40 2.31182 0.00387 0.00000 0.04634 0.04686 2.35868 D41 1.48388 0.01187 0.00000 -0.03470 -0.03556 1.44832 D42 1.36689 0.00022 0.00000 -0.02160 -0.02224 1.34466 D43 -2.24530 -0.00285 0.00000 -0.08389 -0.08473 -2.33003 D44 0.07418 0.00188 0.00000 -0.03480 -0.03554 0.03864 Item Value Threshold Converged? Maximum Force 0.071430 0.000450 NO RMS Force 0.015218 0.000300 NO Maximum Displacement 0.237696 0.001800 NO RMS Displacement 0.051001 0.001200 NO Predicted change in Energy=-2.469786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299914 0.839986 0.104590 2 6 0 -0.018320 0.550341 -0.432351 3 6 0 -0.881112 3.198187 -0.414808 4 6 0 -1.781926 2.185669 0.074989 5 1 0 -1.549865 0.359939 1.078957 6 1 0 -2.709753 2.311529 -0.525921 7 1 0 -1.067159 4.224490 -0.073804 8 1 0 0.547456 -0.304650 -0.047080 9 6 0 0.934026 3.194063 0.868543 10 1 0 1.683186 4.004863 0.855071 11 1 0 0.137010 3.393121 1.613015 12 6 0 1.428595 1.921869 0.864605 13 1 0 2.528195 1.818829 0.838507 14 1 0 0.971458 1.200564 1.567980 15 1 0 -0.190051 0.200135 -1.459281 16 1 0 -1.088175 3.311134 -1.488362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419395 0.000000 3 C 2.450771 2.784924 0.000000 4 C 1.429711 2.458048 1.441027 0.000000 5 H 1.114591 2.160078 3.276311 2.096448 0.000000 6 H 2.133220 3.217817 2.035298 1.112563 2.780230 7 H 3.397184 3.837706 1.097358 2.165599 4.061602 8 H 2.178525 1.095238 3.800776 3.412127 2.471517 9 C 3.334035 3.096539 2.223000 3.003828 3.774420 10 H 4.413450 4.060332 2.973035 3.990613 4.877316 11 H 3.295238 3.505574 2.277419 2.739668 3.511547 12 C 3.031972 2.378392 2.932683 3.316705 3.369985 13 H 4.018854 3.115908 3.885460 4.392571 4.337828 14 H 2.725924 2.324602 3.369564 3.283379 2.702382 15 H 2.021608 1.098509 3.249123 2.971598 2.883971 16 H 2.947694 3.143522 1.099159 2.047445 3.938761 6 7 8 9 10 6 H 0.000000 7 H 2.561630 0.000000 8 H 4.205127 4.808410 0.000000 9 C 4.000066 2.440192 3.637141 0.000000 10 H 4.906366 2.911261 4.547049 1.104001 0.000000 11 H 3.721418 2.233059 4.074052 1.108646 1.827393 12 C 4.383073 3.522990 2.562219 1.364951 2.098516 13 H 5.435119 4.421096 3.035911 2.105599 2.343728 14 H 4.378354 3.999442 2.248081 2.112972 2.979746 15 H 3.417315 4.345606 1.671238 3.955492 4.831272 16 H 2.134249 1.683934 4.222142 3.107733 3.695047 11 12 13 14 15 11 H 0.000000 12 C 2.095922 0.000000 13 H 2.965809 1.104726 0.000000 14 H 2.346410 1.106341 1.826967 0.000000 15 H 4.443099 3.314337 3.910097 3.393269 0.000000 16 H 3.335617 3.714922 4.551860 4.247096 3.238177 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 -1.388781 -0.642442 0.394078 2 6 0 -0.590438 -1.380960 -0.518020 3 6 0 -0.313783 1.389485 -0.455585 4 6 0 -1.298912 0.784403 0.404622 5 1 0 -1.444427 -1.035152 1.435709 6 1 0 -2.255310 1.291146 0.147111 7 1 0 0.037421 2.388950 -0.169366 8 1 0 -0.297151 -2.406741 -0.270426 9 6 0 1.687219 0.615455 0.126307 10 1 0 2.632488 1.070340 -0.217735 11 1 0 1.341686 1.071739 1.075785 12 6 0 1.624352 -0.747013 0.073222 13 1 0 2.516908 -1.268452 -0.316473 14 1 0 1.204616 -1.267528 0.954628 15 1 0 -1.230363 -1.585199 -1.387217 16 1 0 -0.823806 1.627330 -1.399756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4783498 3.1814165 2.1460652 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8038379901 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.336928375636 A.U. after 17 cycles Convg = 0.7699D-08 -V/T = 1.0160 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 0.029944796 0.062302056 0.044564620 2 6 -0.017783681 -0.036319445 0.017431628 3 6 -0.016937231 0.027447644 0.023794843 4 6 0.035879510 -0.048595786 -0.058332152 5 1 -0.013516667 -0.012469308 -0.013190811 6 1 -0.025225309 0.007164300 0.041473152 7 1 -0.003615768 0.007924628 0.013746375 8 1 0.008122212 -0.000740541 0.017630595 9 6 -0.038447893 0.017170243 0.000896776 10 1 -0.009893519 0.006676584 -0.022318071 11 1 -0.002351312 0.004270732 -0.002131644 12 6 -0.005180394 -0.037249579 0.010489305 13 1 -0.003288732 -0.010698292 -0.022208739 14 1 -0.000659641 -0.004278951 -0.005483093 15 1 0.017522203 0.031005053 -0.025291506 16 1 0.045431425 -0.013609336 -0.021071279 ------------------------------------------------------------------- Cartesian Forces: Max 0.062302056 RMS 0.025066216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039691891 RMS 0.012017833 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06698 -0.00628 -0.00169 0.00030 0.00411 Eigenvalues --- 0.01160 0.01298 0.01310 0.01821 0.02204 Eigenvalues --- 0.02543 0.02621 0.02748 0.03137 0.03633 Eigenvalues --- 0.03890 0.04707 0.05247 0.06216 0.06998 Eigenvalues --- 0.07190 0.07705 0.08112 0.08588 0.09207 Eigenvalues --- 0.10871 0.12105 0.15365 0.26116 0.27639 Eigenvalues --- 0.27957 0.31089 0.32413 0.33117 0.33220 Eigenvalues --- 0.35134 0.35749 0.38270 0.39443 0.47562 Eigenvalues --- 0.53404 0.95562 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D32 1 0.49667 0.48399 0.19015 0.18958 0.16737 D41 D40 D43 D24 D6 1 -0.16614 0.15735 -0.15601 -0.13355 0.12393 RFO step: Lambda0=6.550543113D-03 Lambda=-8.77936563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.04741249 RMS(Int)= 0.00203943 Iteration 2 RMS(Cart)= 0.00191248 RMS(Int)= 0.00090564 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00090564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68227 -0.00815 0.00000 -0.03666 -0.03628 2.64598 R2 2.70176 -0.02610 0.00000 -0.00736 -0.00685 2.69492 R3 2.10627 -0.00313 0.00000 -0.00133 -0.00133 2.10494 R4 2.06970 0.01128 0.00000 0.00517 0.00537 2.07507 R5 4.49451 -0.02444 0.00000 0.10250 0.10149 4.59600 R6 4.39286 -0.00735 0.00000 0.01507 0.01510 4.40796 R7 2.07588 0.01102 0.00000 0.00148 0.00148 2.07736 R8 2.72315 0.00583 0.00000 -0.01350 -0.01326 2.70988 R9 2.07371 0.01048 0.00000 0.01368 0.01359 2.08729 R10 4.20086 -0.02911 0.00000 -0.13392 -0.13400 4.06686 R11 4.30370 -0.00636 0.00000 -0.04368 -0.04384 4.25986 R12 2.07711 0.01062 0.00000 0.00030 0.00030 2.07741 R13 2.10244 -0.00055 0.00000 -0.00841 -0.00841 2.09403 R14 4.61129 -0.00300 0.00000 -0.03194 -0.03134 4.57995 R15 4.84189 -0.00627 0.00000 0.05870 0.05868 4.90057 R16 2.08626 -0.00154 0.00000 -0.00230 -0.00230 2.08396 R17 2.09504 0.00287 0.00000 0.00839 0.00878 2.10382 R18 2.57938 0.03969 0.00000 0.00286 0.00235 2.58173 R19 2.08763 -0.00175 0.00000 -0.00358 -0.00358 2.08404 R20 2.09068 0.00279 0.00000 -0.00596 -0.00590 2.08478 A1 2.08133 0.01369 0.00000 0.00199 0.00182 2.08316 A2 2.03230 -0.00479 0.00000 0.01326 0.01351 2.04580 A3 1.92610 0.00297 0.00000 0.00361 0.00330 1.92940 A4 2.08594 -0.00773 0.00000 0.01315 0.01191 2.09784 A5 1.79809 -0.01174 0.00000 -0.06988 -0.07022 1.72786 A6 1.57265 -0.00799 0.00000 -0.05986 -0.05984 1.51281 A7 1.85203 0.01988 0.00000 0.07154 0.06987 1.92190 A8 1.26160 -0.00259 0.00000 -0.01077 -0.01004 1.25156 A9 1.73223 0.00890 0.00000 0.03726 0.03533 1.76757 A10 2.47952 -0.01847 0.00000 -0.02974 -0.02949 2.45004 A11 2.03257 -0.01198 0.00000 -0.05025 -0.04905 1.98352 A12 1.88904 -0.01111 0.00000 -0.00405 -0.00485 1.88419 A13 1.60776 -0.00837 0.00000 -0.01220 -0.01258 1.59519 A14 1.86128 0.02391 0.00000 0.05934 0.05644 1.91772 A15 1.28601 -0.00034 0.00000 0.01949 0.02002 1.30603 A16 1.74718 0.01233 0.00000 0.03542 0.03853 1.78570 A17 2.37153 -0.02537 0.00000 -0.09473 -0.09262 2.27891 A18 2.80865 -0.01904 0.00000 -0.06017 -0.06269 2.74596 A19 2.04612 0.00902 0.00000 0.00705 0.00630 2.05242 A20 1.98102 -0.00508 0.00000 0.01628 0.01447 1.99549 A21 1.83201 0.01488 0.00000 0.04401 0.04361 1.87562 A22 2.14799 -0.01717 0.00000 -0.05861 -0.05910 2.08889 A23 1.87121 0.00261 0.00000 0.01290 0.01324 1.88445 A24 1.81488 -0.01190 0.00000 -0.04331 -0.04309 1.77179 A25 1.15265 -0.00079 0.00000 0.01523 0.01544 1.16809 A26 2.33175 0.00415 0.00000 0.01818 0.01783 2.34958 A27 1.94354 -0.00230 0.00000 0.00221 0.00231 1.94585 A28 2.02484 0.00790 0.00000 0.01288 0.01279 2.03763 A29 2.01504 -0.00114 0.00000 -0.00094 -0.00126 2.01378 A30 1.89507 -0.00166 0.00000 -0.01482 -0.01537 1.87969 A31 2.13989 -0.01314 0.00000 -0.01906 -0.01826 2.12162 A32 2.32725 0.00023 0.00000 -0.01671 -0.01740 2.30985 A33 1.82641 -0.00978 0.00000 -0.01876 -0.01857 1.80785 A34 1.06737 -0.00193 0.00000 -0.02924 -0.02869 1.03867 A35 2.03494 0.00874 0.00000 0.01844 0.01801 2.05295 A36 2.04442 0.00133 0.00000 0.02868 0.02842 2.07284 A37 1.94495 -0.00398 0.00000 0.00665 0.00448 1.94943 A38 3.42468 0.01189 0.00000 0.01168 0.01004 3.43471 A39 3.13392 -0.01519 0.00000 -0.05373 -0.05484 3.07908 D1 2.66737 0.00539 0.00000 -0.01154 -0.01249 2.65489 D2 1.03155 0.00717 0.00000 0.04774 0.04719 1.07874 D3 1.45268 0.01162 0.00000 0.03990 0.04021 1.49289 D4 -1.68124 0.02681 0.00000 0.09363 0.09505 -1.58619 D5 0.28724 -0.01130 0.00000 -0.03811 -0.03930 0.24794 D6 -1.34859 -0.00953 0.00000 0.02116 0.02038 -1.32821 D7 -0.92746 -0.00507 0.00000 0.01332 0.01340 -0.91406 D8 2.22181 0.01012 0.00000 0.06705 0.06823 2.29004 D9 -0.08064 -0.00876 0.00000 -0.07417 -0.07484 -0.15548 D10 2.06127 0.01532 0.00000 0.00829 0.00763 2.06890 D11 2.34153 0.00353 0.00000 -0.04514 -0.04551 2.29602 D12 -1.79975 0.02761 0.00000 0.03732 0.03696 -1.76279 D13 -0.87743 0.00666 0.00000 -0.02536 -0.02527 -0.90270 D14 2.94722 0.01084 0.00000 -0.01180 -0.01202 2.93520 D15 1.55688 -0.00491 0.00000 -0.06088 -0.05969 1.49718 D16 -0.90167 -0.00073 0.00000 -0.04732 -0.04644 -0.94811 D17 -2.72246 0.00403 0.00000 -0.03670 -0.03699 -2.75945 D18 1.34408 -0.00829 0.00000 -0.10079 -0.10117 1.24291 D19 -1.03357 0.00505 0.00000 -0.00709 -0.00724 -1.04082 D20 3.03297 -0.00727 0.00000 -0.07118 -0.07142 2.96154 D21 -1.45178 0.00076 0.00000 -0.01524 -0.01555 -1.46732 D22 2.61476 -0.01156 0.00000 -0.07932 -0.07972 2.53504 D23 1.62879 -0.02044 0.00000 -0.09291 -0.09378 1.53501 D24 -0.58785 -0.03276 0.00000 -0.15700 -0.15796 -0.74581 D25 -2.90440 -0.01147 0.00000 -0.02051 -0.01922 -2.92362 D26 0.96044 -0.00765 0.00000 0.01109 0.01072 0.97116 D27 0.92464 0.00146 0.00000 0.02033 0.01905 0.94369 D28 -1.49370 0.00528 0.00000 0.05193 0.04899 -1.44471 D29 -0.03833 -0.00264 0.00000 0.00027 -0.00020 -0.03853 D30 -0.14199 -0.01152 0.00000 0.02034 0.02036 -0.12163 D31 2.46651 -0.01589 0.00000 -0.02789 -0.02817 2.43834 D32 -1.44800 -0.00999 0.00000 0.04188 0.04228 -1.40572 D33 0.04607 0.00948 0.00000 0.01998 0.01930 0.06537 D34 -0.05759 0.00061 0.00000 0.04005 0.03986 -0.01773 D35 2.55091 -0.00377 0.00000 -0.00819 -0.00867 2.54224 D36 -1.36360 0.00213 0.00000 0.06159 0.06178 -1.30182 D37 -2.51483 0.01254 0.00000 0.06321 0.06274 -2.45209 D38 -2.61849 0.00367 0.00000 0.08328 0.08331 -2.53518 D39 -0.00999 -0.00071 0.00000 0.03504 0.03478 0.02479 D40 2.35868 0.00519 0.00000 0.10481 0.10523 2.46391 D41 1.44832 0.00869 0.00000 0.04657 0.04613 1.49445 D42 1.34466 -0.00019 0.00000 0.06664 0.06670 1.41136 D43 -2.33003 -0.00456 0.00000 0.01840 0.01817 -2.31186 D44 0.03864 0.00134 0.00000 0.08818 0.08862 0.12726 Item Value Threshold Converged? Maximum Force 0.039692 0.000450 NO RMS Force 0.012018 0.000300 NO Maximum Displacement 0.298283 0.001800 NO RMS Displacement 0.047535 0.001200 NO Predicted change in Energy=-3.187260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278370 0.845277 0.130465 2 6 0 -0.052231 0.524359 -0.464631 3 6 0 -0.844167 3.192624 -0.404427 4 6 0 -1.747286 2.191245 0.083420 5 1 0 -1.497864 0.389280 1.122750 6 1 0 -2.708770 2.321341 -0.451876 7 1 0 -1.095609 4.215622 -0.072346 8 1 0 0.542861 -0.316580 -0.084541 9 6 0 0.892376 3.195876 0.866752 10 1 0 1.617760 4.023680 0.798275 11 1 0 0.107262 3.403549 1.628258 12 6 0 1.404506 1.929422 0.884008 13 1 0 2.501551 1.820986 0.852933 14 1 0 0.938898 1.177421 1.543394 15 1 0 -0.206935 0.222851 -1.510384 16 1 0 -0.930331 3.273115 -1.497401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400194 0.000000 3 C 2.446360 2.783958 0.000000 4 C 1.426088 2.439688 1.434008 0.000000 5 H 1.113885 2.151250 3.258577 2.095112 0.000000 6 H 2.136335 3.207257 2.058672 1.108114 2.771028 7 H 3.381385 3.855898 1.104549 2.132381 4.028766 8 H 2.170949 1.098081 3.786909 3.400319 2.473933 9 C 3.283227 3.130793 2.152089 2.930991 3.695370 10 H 4.351527 4.077873 2.863255 3.897739 4.798047 11 H 3.272326 3.563054 2.254222 2.701029 3.452214 12 C 2.990154 2.432100 2.883101 3.262405 3.294356 13 H 3.970110 3.152621 3.828338 4.333804 4.256512 14 H 2.650088 2.332593 3.321802 3.221016 2.595364 15 H 2.056154 1.099290 3.232453 2.964366 2.937275 16 H 2.943718 3.064854 1.099315 2.082511 3.937485 6 7 8 9 10 6 H 0.000000 7 H 2.516870 0.000000 8 H 4.203173 4.819294 0.000000 9 C 3.933426 2.423607 3.655745 0.000000 10 H 4.814530 2.856080 4.557700 1.102783 0.000000 11 H 3.664447 2.235714 4.118590 1.113294 1.831676 12 C 4.342491 3.520213 2.593269 1.366193 2.106833 13 H 5.394471 4.419274 3.047049 2.116591 2.374013 14 H 4.312207 3.997562 2.244785 2.129359 3.019478 15 H 3.432677 4.335887 1.698884 3.962087 4.806841 16 H 2.271969 1.716513 4.129452 2.986209 3.510874 11 12 13 14 15 11 H 0.000000 12 C 2.099952 0.000000 13 H 2.972920 1.102829 0.000000 14 H 2.377912 1.103216 1.825595 0.000000 15 H 4.479579 3.352945 3.933852 3.398484 0.000000 16 H 3.295960 3.595564 4.405741 4.139128 3.134897 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 -1.399065 -0.546453 0.418443 2 6 0 -0.740477 -1.343096 -0.526101 3 6 0 -0.186062 1.384468 -0.467473 4 6 0 -1.203819 0.866080 0.399604 5 1 0 -1.433855 -0.922359 1.466405 6 1 0 -2.126395 1.452143 0.217114 7 1 0 0.178089 2.385243 -0.174437 8 1 0 -0.490265 -2.386063 -0.290738 9 6 0 1.693045 0.516882 0.122217 10 1 0 2.634590 0.931715 -0.274692 11 1 0 1.406020 1.002513 1.082010 12 6 0 1.558277 -0.842274 0.090355 13 1 0 2.403138 -1.430798 -0.304716 14 1 0 1.072145 -1.347677 0.942018 15 1 0 -1.369464 -1.469176 -1.418804 16 1 0 -0.605401 1.570811 -1.466435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4787578 3.2500063 2.1936340 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2694791529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.305310344502 A.U. after 17 cycles Convg = 0.2197D-08 -V/T = 1.0144 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 0.030782676 0.049733252 0.038306460 2 6 -0.016475540 -0.041607965 0.011604230 3 6 -0.025317564 0.026383823 0.019678204 4 6 0.027413407 -0.037729913 -0.059510024 5 1 -0.012056333 -0.011056259 -0.010134798 6 1 -0.021824104 0.009112221 0.040948230 7 1 -0.002762861 0.006140389 0.007617785 8 1 0.006091350 0.000280287 0.013978719 9 6 -0.030810611 0.010497770 0.005017524 10 1 -0.009156459 0.004777319 -0.020086595 11 1 -0.000527380 0.003490037 -0.003574175 12 6 -0.002301375 -0.025624551 0.012987963 13 1 -0.002560317 -0.008983172 -0.021451974 14 1 -0.001346293 -0.003028399 -0.004619638 15 1 0.016117201 0.031216162 -0.019416368 16 1 0.044734206 -0.013601003 -0.011345542 ------------------------------------------------------------------- Cartesian Forces: Max 0.059510024 RMS 0.022530211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031079706 RMS 0.010118589 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06782 -0.00403 -0.00043 0.00055 0.00479 Eigenvalues --- 0.01149 0.01224 0.01307 0.01829 0.02161 Eigenvalues --- 0.02515 0.02608 0.02714 0.03131 0.03583 Eigenvalues --- 0.03861 0.04670 0.05204 0.06333 0.06882 Eigenvalues --- 0.07035 0.07716 0.07958 0.08562 0.09082 Eigenvalues --- 0.10725 0.11740 0.15180 0.26102 0.27524 Eigenvalues --- 0.27842 0.31091 0.32395 0.33103 0.33223 Eigenvalues --- 0.35086 0.35678 0.38216 0.39449 0.47351 Eigenvalues --- 0.53378 0.95419 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D32 1 -0.48909 -0.48314 -0.19293 -0.18658 -0.16997 D41 D40 D43 D24 R6 1 0.16282 -0.16114 0.15478 0.14474 -0.12408 RFO step: Lambda0=1.812715320D-03 Lambda=-7.75135067D-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)= 0.05083793 RMS(Int)= 0.00232305 Iteration 2 RMS(Cart)= 0.00209654 RMS(Int)= 0.00107112 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00107112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64598 -0.00450 0.00000 -0.01602 -0.01621 2.62977 R2 2.69492 -0.01441 0.00000 -0.00922 -0.00858 2.68634 R3 2.10494 -0.00213 0.00000 -0.00212 -0.00212 2.10282 R4 2.07507 0.00784 0.00000 0.00945 0.00944 2.08451 R5 4.59600 -0.01901 0.00000 -0.10893 -0.10934 4.48666 R6 4.40796 -0.00564 0.00000 -0.04120 -0.04114 4.36683 R7 2.07736 0.00764 0.00000 -0.00139 -0.00139 2.07596 R8 2.70988 0.00250 0.00000 -0.02160 -0.02088 2.68900 R9 2.08729 0.00722 0.00000 -0.00023 0.00041 2.08770 R10 4.06686 -0.02225 0.00000 0.06231 0.06190 4.12876 R11 4.25986 -0.00588 0.00000 0.02489 0.02420 4.28407 R12 2.07741 0.00678 0.00000 -0.00078 -0.00078 2.07663 R13 2.09403 0.00023 0.00000 -0.00544 -0.00544 2.08859 R14 4.57995 -0.00219 0.00000 0.05214 0.05191 4.63186 R15 4.90057 -0.00456 0.00000 -0.04135 -0.04083 4.85973 R16 2.08396 -0.00119 0.00000 -0.00330 -0.00330 2.08066 R17 2.10382 0.00156 0.00000 -0.00535 -0.00455 2.09927 R18 2.58173 0.02987 0.00000 0.00252 0.00188 2.58361 R19 2.08404 -0.00106 0.00000 -0.00292 -0.00292 2.08112 R20 2.08478 0.00264 0.00000 0.00636 0.00649 2.09127 A1 2.08316 0.01170 0.00000 0.02236 0.02236 2.10552 A2 2.04580 -0.00472 0.00000 -0.00776 -0.00846 2.03734 A3 1.92940 0.00288 0.00000 0.01220 0.01215 1.94155 A4 2.09784 -0.00672 0.00000 -0.02426 -0.02433 2.07351 A5 1.72786 -0.01045 0.00000 -0.02988 -0.03041 1.69745 A6 1.51281 -0.00739 0.00000 -0.05355 -0.05348 1.45933 A7 1.92190 0.01658 0.00000 0.06714 0.06391 1.98581 A8 1.25156 -0.00191 0.00000 0.03322 0.03292 1.28449 A9 1.76757 0.00816 0.00000 0.03257 0.03444 1.80201 A10 2.45004 -0.01666 0.00000 -0.08834 -0.08745 2.36258 A11 1.98352 -0.00709 0.00000 0.00481 0.00393 1.98745 A12 1.88419 -0.00889 0.00000 -0.02928 -0.03010 1.85409 A13 1.59519 -0.00621 0.00000 0.00937 0.00893 1.60412 A14 1.91772 0.01944 0.00000 0.04906 0.04687 1.96459 A15 1.30603 0.00033 0.00000 -0.03358 -0.03274 1.27329 A16 1.78570 0.01087 0.00000 0.04850 0.04831 1.83402 A17 2.27891 -0.02262 0.00000 -0.06491 -0.06425 2.21465 A18 2.74596 -0.01908 0.00000 -0.07535 -0.07531 2.67064 A19 2.05242 0.00602 0.00000 0.00461 0.00525 2.05767 A20 1.99549 -0.00378 0.00000 0.01661 0.01498 2.01047 A21 1.87562 0.01319 0.00000 0.04145 0.03992 1.91554 A22 2.08889 -0.01491 0.00000 -0.03260 -0.03185 2.05704 A23 1.88445 0.00334 0.00000 -0.01052 -0.01100 1.87345 A24 1.77179 -0.01050 0.00000 -0.00056 0.00045 1.77225 A25 1.16809 -0.00048 0.00000 -0.04402 -0.04353 1.12456 A26 2.34958 0.00408 0.00000 -0.02232 -0.02351 2.32607 A27 1.94585 -0.00172 0.00000 0.00475 0.00320 1.94905 A28 2.03763 0.00597 0.00000 0.01893 0.01852 2.05615 A29 2.01378 -0.00020 0.00000 0.02304 0.02313 2.03691 A30 1.87969 -0.00085 0.00000 0.02648 0.02608 1.90577 A31 2.12162 -0.01172 0.00000 -0.06727 -0.06733 2.05429 A32 2.30985 0.00054 0.00000 0.03573 0.03497 2.34483 A33 1.80785 -0.00853 0.00000 -0.06933 -0.06950 1.73835 A34 1.03867 -0.00157 0.00000 0.03427 0.03365 1.07233 A35 2.05295 0.00692 0.00000 0.01050 0.01087 2.06382 A36 2.07284 0.00090 0.00000 -0.00110 -0.00052 2.07232 A37 1.94943 -0.00291 0.00000 0.00359 0.00253 1.95196 A38 3.43471 0.00919 0.00000 0.01360 0.01043 3.44514 A39 3.07908 -0.01519 0.00000 -0.09558 -0.09764 2.98144 D1 2.65489 0.00499 0.00000 0.04364 0.04394 2.69882 D2 1.07874 0.00620 0.00000 0.03243 0.03206 1.11080 D3 1.49289 0.01004 0.00000 0.03146 0.03126 1.52415 D4 -1.58619 0.02523 0.00000 0.12703 0.12890 -1.45729 D5 0.24794 -0.00980 0.00000 0.00150 0.00160 0.24954 D6 -1.32821 -0.00858 0.00000 -0.00970 -0.01028 -1.33848 D7 -0.91406 -0.00475 0.00000 -0.01068 -0.01108 -0.92514 D8 2.29004 0.01044 0.00000 0.08490 0.08657 2.37661 D9 -0.15548 -0.00789 0.00000 -0.00087 -0.00081 -0.15629 D10 2.06890 0.01377 0.00000 0.08197 0.08196 2.15085 D11 2.29602 0.00273 0.00000 0.03056 0.03112 2.32714 D12 -1.76279 0.02439 0.00000 0.11340 0.11389 -1.64890 D13 -0.90270 0.00580 0.00000 -0.05175 -0.05180 -0.95449 D14 2.93520 0.00959 0.00000 -0.02220 -0.02354 2.91166 D15 1.49718 -0.00396 0.00000 -0.09932 -0.09493 1.40226 D16 -0.94811 -0.00017 0.00000 -0.06977 -0.06667 -1.01478 D17 -2.75945 0.00315 0.00000 0.03408 0.03497 -2.72449 D18 1.24291 -0.00934 0.00000 -0.03329 -0.03293 1.20997 D19 -1.04082 0.00495 0.00000 0.01958 0.01959 -1.02123 D20 2.96154 -0.00754 0.00000 -0.04780 -0.04831 2.91323 D21 -1.46732 0.00143 0.00000 0.00099 0.00266 -1.46466 D22 2.53504 -0.01105 0.00000 -0.06639 -0.06524 2.46980 D23 1.53501 -0.01859 0.00000 -0.06033 -0.06150 1.47352 D24 -0.74581 -0.03108 0.00000 -0.12770 -0.12940 -0.87521 D25 -2.92362 -0.00875 0.00000 -0.07966 -0.07795 -3.00157 D26 0.97116 -0.00600 0.00000 -0.06187 -0.06106 0.91010 D27 0.94369 0.00072 0.00000 -0.03307 -0.03404 0.90965 D28 -1.44471 0.00348 0.00000 -0.01528 -0.01715 -1.46186 D29 -0.03853 -0.00167 0.00000 0.05864 0.05948 0.02095 D30 -0.12163 -0.00891 0.00000 0.07222 0.07362 -0.04800 D31 2.43834 -0.01370 0.00000 -0.00575 -0.00486 2.43349 D32 -1.40572 -0.00761 0.00000 0.01471 0.01540 -1.39033 D33 0.06537 0.00688 0.00000 0.09452 0.09394 0.15931 D34 -0.01773 -0.00037 0.00000 0.10809 0.10808 0.09036 D35 2.54224 -0.00515 0.00000 0.03012 0.02960 2.57185 D36 -1.30182 0.00093 0.00000 0.05059 0.04986 -1.25196 D37 -2.45209 0.01121 0.00000 0.10062 0.10107 -2.35101 D38 -2.53518 0.00397 0.00000 0.11420 0.11521 -2.41997 D39 0.02479 -0.00082 0.00000 0.03623 0.03673 0.06152 D40 2.46391 0.00527 0.00000 0.05669 0.05699 2.52089 D41 1.49445 0.00737 0.00000 0.04476 0.04461 1.53906 D42 1.41136 0.00013 0.00000 0.05834 0.05875 1.47011 D43 -2.31186 -0.00466 0.00000 -0.01963 -0.01973 -2.33159 D44 0.12726 0.00143 0.00000 0.00083 0.00053 0.12779 Item Value Threshold Converged? Maximum Force 0.031080 0.000450 NO RMS Force 0.010119 0.000300 NO Maximum Displacement 0.197040 0.001800 NO RMS Displacement 0.050963 0.001200 NO Predicted change in Energy=-3.047752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238551 0.858211 0.136416 2 6 0 -0.024843 0.533066 -0.461736 3 6 0 -0.877139 3.203680 -0.417255 4 6 0 -1.737676 2.188300 0.086024 5 1 0 -1.455446 0.383150 1.119023 6 1 0 -2.743544 2.296770 -0.358952 7 1 0 -1.127854 4.219085 -0.061450 8 1 0 0.541492 -0.332501 -0.078551 9 6 0 0.896885 3.188115 0.857952 10 1 0 1.635351 3.993388 0.721991 11 1 0 0.119863 3.465356 1.601888 12 6 0 1.356907 1.901347 0.900458 13 1 0 2.444663 1.734972 0.856523 14 1 0 0.856925 1.179564 1.574052 15 1 0 -0.102666 0.326548 -1.537893 16 1 0 -0.900716 3.271020 -1.513841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391615 0.000000 3 C 2.436882 2.803670 0.000000 4 C 1.421549 2.444102 1.422958 0.000000 5 H 1.112764 2.137264 3.263430 2.098882 0.000000 6 H 2.140058 3.242306 2.075897 1.105233 2.739626 7 H 3.368512 3.868281 1.104763 2.125493 4.026814 8 H 2.152338 1.103074 3.825155 3.402371 2.436001 9 C 3.241782 3.104907 2.184847 2.921714 3.670074 10 H 4.293197 4.016377 2.869517 3.878158 4.769117 11 H 3.284828 3.588567 2.267030 2.716462 3.494960 12 C 2.899706 2.374237 2.902310 3.212801 3.203439 13 H 3.854001 3.046449 3.848894 4.276813 4.136082 14 H 2.561461 2.310825 3.327059 3.156537 2.487646 15 H 2.091939 1.098553 3.183320 2.962513 2.982016 16 H 2.942639 3.061122 1.098905 2.105315 3.947086 6 7 8 9 10 6 H 0.000000 7 H 2.528687 0.000000 8 H 4.217007 4.848086 0.000000 9 C 3.940568 2.451074 3.660338 0.000000 10 H 4.818887 2.880975 4.533289 1.101037 0.000000 11 H 3.661910 2.211695 4.174370 1.110886 1.830230 12 C 4.307688 3.531460 2.571661 1.367186 2.118022 13 H 5.358217 4.447062 2.961565 2.123027 2.402816 14 H 4.236511 3.981569 2.262065 2.132761 3.041309 15 H 3.499416 4.287509 1.725967 3.863643 4.644728 16 H 2.383053 1.749245 4.138282 2.977187 3.457224 11 12 13 14 15 11 H 0.000000 12 C 2.113861 0.000000 13 H 2.992406 1.101282 0.000000 14 H 2.401849 1.106653 1.828726 0.000000 15 H 4.445206 3.248985 3.769054 3.366400 0.000000 16 H 3.284374 3.577947 4.378314 4.122932 3.050800 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 -1.344085 -0.586871 0.407998 2 6 0 -0.680858 -1.362179 -0.538374 3 6 0 -0.247610 1.406829 -0.464525 4 6 0 -1.216276 0.828912 0.402946 5 1 0 -1.377682 -0.984948 1.446578 6 1 0 -2.167203 1.386835 0.325483 7 1 0 0.098352 2.406404 -0.145679 8 1 0 -0.438416 -2.409658 -0.291835 9 6 0 1.677506 0.549667 0.112326 10 1 0 2.585675 0.967064 -0.349507 11 1 0 1.409977 1.085072 1.048188 12 6 0 1.532589 -0.809800 0.119299 13 1 0 2.354164 -1.423621 -0.282024 14 1 0 1.049106 -1.288845 0.991906 15 1 0 -1.214275 -1.445717 -1.495090 16 1 0 -0.627288 1.548067 -1.486038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220199 3.3413600 2.2292914 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5866214026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.274913305332 A.U. after 16 cycles Convg = 0.3315D-08 -V/T = 1.0130 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 0.025322981 0.041633808 0.033559968 2 6 -0.012602975 -0.040980582 0.007673779 3 6 -0.025413111 0.024571600 0.015831833 4 6 0.022601416 -0.033903443 -0.058611086 5 1 -0.011966649 -0.009932421 -0.008948852 6 1 -0.018081826 0.009158993 0.041091678 7 1 -0.002796744 0.005153003 0.004006875 8 1 0.004330664 0.001401968 0.009734250 9 6 -0.023537789 0.007852802 0.005849684 10 1 -0.007832856 0.003280822 -0.018462530 11 1 -0.000626908 0.002023929 -0.003709220 12 6 -0.004430181 -0.019274331 0.014538742 13 1 -0.002832877 -0.008235679 -0.020390474 14 1 0.000491970 -0.000569877 -0.003947622 15 1 0.015344790 0.030110968 -0.012186903 16 1 0.042030097 -0.012291561 -0.006030123 ------------------------------------------------------------------- Cartesian Forces: Max 0.058611086 RMS 0.020421111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029403477 RMS 0.008695476 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06688 -0.00398 0.00038 0.00178 0.00485 Eigenvalues --- 0.01096 0.01156 0.01307 0.01847 0.02121 Eigenvalues --- 0.02436 0.02624 0.02706 0.03078 0.03574 Eigenvalues --- 0.03842 0.04696 0.05156 0.06213 0.06807 Eigenvalues --- 0.07000 0.07628 0.07917 0.08553 0.08993 Eigenvalues --- 0.10701 0.11396 0.15006 0.26088 0.27544 Eigenvalues --- 0.27846 0.31074 0.32378 0.33113 0.33222 Eigenvalues --- 0.35043 0.35645 0.38200 0.39444 0.47255 Eigenvalues --- 0.53315 0.95295 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D41 1 0.50484 0.47451 0.19665 0.18304 -0.17095 D32 D43 D40 D24 R6 1 0.16649 -0.15770 0.15598 -0.14347 0.12727 RFO step: Lambda0=1.391402231D-03 Lambda=-6.91469892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04788967 RMS(Int)= 0.00224518 Iteration 2 RMS(Cart)= 0.00209419 RMS(Int)= 0.00086827 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00086826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62977 -0.00130 0.00000 -0.01188 -0.01179 2.61798 R2 2.68634 -0.01060 0.00000 -0.01998 -0.01955 2.66679 R3 2.10282 -0.00133 0.00000 -0.00032 -0.00032 2.10250 R4 2.08451 0.00489 0.00000 0.00181 0.00190 2.08641 R5 4.48666 -0.01590 0.00000 -0.09522 -0.09553 4.39113 R6 4.36683 -0.00420 0.00000 -0.01829 -0.01855 4.34828 R7 2.07596 0.00519 0.00000 0.00106 0.00106 2.07702 R8 2.68900 0.00349 0.00000 -0.02028 -0.01993 2.66907 R9 2.08770 0.00568 0.00000 -0.00095 -0.00052 2.08718 R10 4.12876 -0.01829 0.00000 0.09683 0.09659 4.22536 R11 4.28407 -0.00556 0.00000 0.02275 0.02237 4.30644 R12 2.07663 0.00436 0.00000 -0.00301 -0.00301 2.07362 R13 2.08859 0.00081 0.00000 -0.00302 -0.00302 2.08557 R14 4.63186 -0.00172 0.00000 0.06929 0.06915 4.70101 R15 4.85973 -0.00419 0.00000 -0.03931 -0.03894 4.82079 R16 2.08066 -0.00057 0.00000 -0.00254 -0.00254 2.07812 R17 2.09927 0.00152 0.00000 -0.00361 -0.00293 2.09634 R18 2.58361 0.02151 0.00000 -0.00010 -0.00054 2.58307 R19 2.08112 -0.00074 0.00000 -0.00288 -0.00288 2.07824 R20 2.09127 0.00089 0.00000 0.00063 0.00078 2.09205 A1 2.10552 0.00828 0.00000 0.04126 0.04122 2.14674 A2 2.03734 -0.00308 0.00000 -0.01122 -0.01215 2.02519 A3 1.94155 0.00259 0.00000 0.00340 0.00281 1.94436 A4 2.07351 -0.00432 0.00000 -0.01480 -0.01479 2.05872 A5 1.69745 -0.00748 0.00000 0.00250 0.00213 1.69958 A6 1.45933 -0.00473 0.00000 0.00237 0.00261 1.46194 A7 1.98581 0.01182 0.00000 0.04225 0.04019 2.02600 A8 1.28449 -0.00124 0.00000 0.00981 0.00983 1.29432 A9 1.80201 0.00736 0.00000 0.03354 0.03423 1.83623 A10 2.36258 -0.01487 0.00000 -0.09973 -0.09920 2.26339 A11 1.98745 -0.00534 0.00000 0.01119 0.00986 1.99731 A12 1.85409 -0.00662 0.00000 -0.03185 -0.03229 1.82181 A13 1.60412 -0.00469 0.00000 0.00301 0.00251 1.60662 A14 1.96459 0.01556 0.00000 0.04676 0.04333 2.00792 A15 1.27329 0.00119 0.00000 -0.02982 -0.02914 1.24415 A16 1.83402 0.00909 0.00000 0.05521 0.05435 1.88836 A17 2.21465 -0.02065 0.00000 -0.07192 -0.07124 2.14342 A18 2.67064 -0.01761 0.00000 -0.07865 -0.07881 2.59183 A19 2.05767 0.00480 0.00000 0.01107 0.01085 2.06852 A20 2.01047 -0.00351 0.00000 0.01194 0.01014 2.02061 A21 1.91554 0.01133 0.00000 0.03894 0.03757 1.95311 A22 2.05704 -0.01288 0.00000 -0.03766 -0.03719 2.01984 A23 1.87345 0.00354 0.00000 0.00092 0.00066 1.87411 A24 1.77225 -0.00900 0.00000 -0.00725 -0.00670 1.76554 A25 1.12456 0.00008 0.00000 -0.04903 -0.04863 1.07593 A26 2.32607 0.00380 0.00000 -0.01320 -0.01382 2.31226 A27 1.94905 -0.00070 0.00000 0.01468 0.01292 1.96197 A28 2.05615 0.00436 0.00000 0.01422 0.01382 2.06997 A29 2.03691 -0.00049 0.00000 0.02030 0.02000 2.05691 A30 1.90577 -0.00083 0.00000 0.01980 0.01907 1.92485 A31 2.05429 -0.01056 0.00000 -0.07463 -0.07456 1.97973 A32 2.34483 0.00019 0.00000 0.02381 0.02298 2.36781 A33 1.73835 -0.00773 0.00000 -0.06036 -0.05997 1.67837 A34 1.07233 -0.00069 0.00000 0.01905 0.01877 1.09110 A35 2.06382 0.00600 0.00000 0.01373 0.01351 2.07733 A36 2.07232 0.00093 0.00000 0.00640 0.00659 2.07891 A37 1.95196 -0.00256 0.00000 0.00002 -0.00053 1.95142 A38 3.44514 0.00709 0.00000 0.04462 0.04280 3.48794 A39 2.98144 -0.01469 0.00000 -0.09257 -0.09365 2.88779 D1 2.69882 0.00495 0.00000 0.00653 0.00631 2.70513 D2 1.11080 0.00472 0.00000 -0.02034 -0.02059 1.09021 D3 1.52415 0.00796 0.00000 -0.01191 -0.01201 1.51213 D4 -1.45729 0.02265 0.00000 0.08066 0.08164 -1.37566 D5 0.24954 -0.00769 0.00000 -0.04474 -0.04497 0.20457 D6 -1.33848 -0.00792 0.00000 -0.07161 -0.07187 -1.41036 D7 -0.92514 -0.00468 0.00000 -0.06317 -0.06330 -0.98844 D8 2.37661 0.01001 0.00000 0.02940 0.03035 2.40696 D9 -0.15629 -0.00632 0.00000 0.05351 0.05346 -0.10283 D10 2.15085 0.01302 0.00000 0.14131 0.14104 2.29190 D11 2.32714 0.00348 0.00000 0.09591 0.09640 2.42354 D12 -1.64890 0.02282 0.00000 0.18372 0.18398 -1.46492 D13 -0.95449 0.00485 0.00000 -0.00197 -0.00234 -0.95683 D14 2.91166 0.00811 0.00000 0.03621 0.03447 2.94613 D15 1.40226 -0.00263 0.00000 -0.03867 -0.03577 1.36649 D16 -1.01478 0.00063 0.00000 -0.00050 0.00105 -1.01373 D17 -2.72449 0.00220 0.00000 0.03170 0.03275 -2.69174 D18 1.20997 -0.00979 0.00000 -0.04060 -0.04015 1.16983 D19 -1.02123 0.00452 0.00000 0.00987 0.00992 -1.01131 D20 2.91323 -0.00746 0.00000 -0.06243 -0.06297 2.85026 D21 -1.46466 0.00194 0.00000 -0.00090 0.00065 -1.46401 D22 2.46980 -0.01004 0.00000 -0.07320 -0.07224 2.39756 D23 1.47352 -0.01741 0.00000 -0.08370 -0.08506 1.38846 D24 -0.87521 -0.02940 0.00000 -0.15600 -0.15795 -1.03316 D25 -3.00157 -0.00698 0.00000 -0.07016 -0.06892 -3.07049 D26 0.91010 -0.00457 0.00000 -0.05514 -0.05432 0.85578 D27 0.90965 -0.00011 0.00000 -0.02125 -0.02274 0.88691 D28 -1.46186 0.00230 0.00000 -0.00622 -0.00814 -1.47000 D29 0.02095 -0.00110 0.00000 0.03980 0.04037 0.06132 D30 -0.04800 -0.00661 0.00000 0.03151 0.03227 -0.01573 D31 2.43349 -0.01223 0.00000 -0.04031 -0.04006 2.39343 D32 -1.39033 -0.00649 0.00000 -0.00948 -0.00921 -1.39953 D33 0.15931 0.00532 0.00000 0.06682 0.06652 0.22583 D34 0.09036 -0.00018 0.00000 0.05853 0.05842 0.14878 D35 2.57185 -0.00580 0.00000 -0.01330 -0.01390 2.55795 D36 -1.25196 -0.00007 0.00000 0.01754 0.01695 -1.23502 D37 -2.35101 0.01012 0.00000 0.08137 0.08180 -2.26922 D38 -2.41997 0.00462 0.00000 0.07308 0.07370 -2.34627 D39 0.06152 -0.00100 0.00000 0.00125 0.00137 0.06289 D40 2.52089 0.00473 0.00000 0.03209 0.03222 2.55312 D41 1.53906 0.00627 0.00000 0.01068 0.01062 1.54968 D42 1.47011 0.00077 0.00000 0.00239 0.00252 1.47263 D43 -2.33159 -0.00485 0.00000 -0.06943 -0.06980 -2.40139 D44 0.12779 0.00088 0.00000 -0.03859 -0.03895 0.08883 Item Value Threshold Converged? Maximum Force 0.029403 0.000450 NO RMS Force 0.008695 0.000300 NO Maximum Displacement 0.238021 0.001800 NO RMS Displacement 0.048179 0.001200 NO Predicted change in Energy=-2.962178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215748 0.877113 0.115185 2 6 0 0.007116 0.535357 -0.438950 3 6 0 -0.921537 3.223266 -0.431277 4 6 0 -1.735049 2.188867 0.081682 5 1 0 -1.485317 0.357762 1.061477 6 1 0 -2.781556 2.282185 -0.256137 7 1 0 -1.161623 4.228796 -0.042481 8 1 0 0.530803 -0.347645 -0.032682 9 6 0 0.908463 3.179120 0.852733 10 1 0 1.649331 3.967434 0.655247 11 1 0 0.128278 3.502512 1.572007 12 6 0 1.333919 1.881503 0.912718 13 1 0 2.408898 1.667743 0.822175 14 1 0 0.832725 1.181988 1.609192 15 1 0 0.023289 0.403477 -1.530003 16 1 0 -0.878340 3.280590 -1.526238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385373 0.000000 3 C 2.426853 2.843820 0.000000 4 C 1.411203 2.457701 1.412412 0.000000 5 H 1.112593 2.123718 3.279829 2.091725 0.000000 6 H 2.136320 3.295683 2.091884 1.103634 2.668286 7 H 3.355826 3.894180 1.104488 2.122626 4.038367 8 H 2.138303 1.104080 3.875510 3.403096 2.399901 9 C 3.217994 3.077395 2.235963 2.926308 3.705917 10 H 4.248580 3.958951 2.888544 3.866045 4.797997 11 H 3.289598 3.586452 2.278868 2.723733 3.571244 12 C 2.854060 2.323687 2.948514 3.194317 3.208116 13 H 3.776637 2.939607 3.883631 4.241721 4.115607 14 H 2.553674 2.301010 3.377538 3.152865 2.520449 15 H 2.113336 1.099114 3.170348 2.979413 2.998959 16 H 2.929986 3.082618 1.097312 2.123962 3.950648 6 7 8 9 10 6 H 0.000000 7 H 2.541481 0.000000 8 H 4.235288 4.879366 0.000000 9 C 3.956049 2.487667 3.655771 0.000000 10 H 4.827365 2.908024 4.510461 1.099693 0.000000 11 H 3.646703 2.190413 4.190556 1.109336 1.835812 12 C 4.296965 3.556673 2.551054 1.366903 2.125297 13 H 5.336770 4.478309 2.884408 2.129907 2.427630 14 H 4.213421 3.998561 2.264218 2.136938 3.055415 15 H 3.608246 4.271979 1.750350 3.763663 4.485657 16 H 2.496438 1.783502 4.168991 2.976989 3.408776 11 12 13 14 15 11 H 0.000000 12 C 2.125065 0.000000 13 H 3.021564 1.099760 0.000000 14 H 2.425378 1.107064 1.827477 0.000000 15 H 4.386058 3.141528 3.580816 3.334038 0.000000 16 H 3.265219 3.577715 4.349972 4.142800 3.015084 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 -1.288345 -0.660900 0.372485 2 6 0 -0.557424 -1.412154 -0.533402 3 6 0 -0.368000 1.424416 -0.460602 4 6 0 -1.265952 0.749931 0.395937 5 1 0 -1.376098 -1.082687 1.398282 6 1 0 -2.251694 1.244976 0.431293 7 1 0 -0.068304 2.427881 -0.109696 8 1 0 -0.286962 -2.444548 -0.250548 9 6 0 1.644589 0.637793 0.114063 10 1 0 2.501355 1.097675 -0.399538 11 1 0 1.346251 1.198178 1.023782 12 6 0 1.555996 -0.725855 0.146283 13 1 0 2.370566 -1.323848 -0.287711 14 1 0 1.114508 -1.216075 1.035306 15 1 0 -0.977747 -1.491315 -1.545881 16 1 0 -0.697061 1.510382 -1.503877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624826 3.3961752 2.2338969 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6687640502 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.245578830428 A.U. after 16 cycles Convg = 0.1910D-08 -V/T = 1.0116 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 0.019878674 0.028184949 0.033655935 2 6 -0.010908656 -0.036180124 0.001158559 3 6 -0.024900642 0.022075700 0.013613839 4 6 0.017115522 -0.025505671 -0.059999769 5 1 -0.010515879 -0.008406510 -0.007913749 6 1 -0.013607537 0.008724842 0.040583999 7 1 -0.002594432 0.004101491 0.000606455 8 1 0.003414387 0.000921348 0.006860315 9 6 -0.017554171 0.004592341 0.007592907 10 1 -0.007314215 0.002183796 -0.016684774 11 1 0.000210709 0.000931551 -0.003915163 12 6 -0.004137342 -0.012556851 0.014076983 13 1 -0.003084531 -0.006952984 -0.018577343 14 1 0.000339195 0.000528671 -0.003020070 15 1 0.014999341 0.027913387 -0.006116031 16 1 0.038659576 -0.010555936 -0.001922092 ------------------------------------------------------------------- Cartesian Forces: Max 0.059999769 RMS 0.018257395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027401108 RMS 0.007395068 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06635 -0.00137 0.00038 0.00183 0.00485 Eigenvalues --- 0.01112 0.01195 0.01297 0.01842 0.02092 Eigenvalues --- 0.02357 0.02598 0.02697 0.03020 0.03541 Eigenvalues --- 0.03823 0.04633 0.05086 0.06105 0.06773 Eigenvalues --- 0.06941 0.07508 0.07831 0.08505 0.08904 Eigenvalues --- 0.10672 0.11029 0.14951 0.26123 0.27517 Eigenvalues --- 0.27847 0.31057 0.32390 0.33122 0.33217 Eigenvalues --- 0.34974 0.35599 0.38186 0.39437 0.47256 Eigenvalues --- 0.53243 0.95235 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D41 1 0.51302 0.46529 0.19603 0.17929 -0.17346 D32 D43 D40 D24 R6 1 0.16701 -0.15641 0.15632 -0.14537 0.12837 RFO step: Lambda0=6.847623260D-04 Lambda=-6.10387078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04743249 RMS(Int)= 0.00178159 Iteration 2 RMS(Cart)= 0.00170182 RMS(Int)= 0.00072282 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00072282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61798 0.00126 0.00000 -0.01449 -0.01435 2.60363 R2 2.66679 -0.00385 0.00000 0.01714 0.01712 2.68391 R3 2.10250 -0.00026 0.00000 -0.00060 -0.00060 2.10190 R4 2.08641 0.00399 0.00000 -0.00412 -0.00390 2.08251 R5 4.39113 -0.01272 0.00000 0.05542 0.05490 4.44603 R6 4.34828 -0.00328 0.00000 0.01961 0.01947 4.36775 R7 2.07702 0.00294 0.00000 -0.00332 -0.00332 2.07371 R8 2.66907 0.00351 0.00000 -0.01457 -0.01468 2.65439 R9 2.08718 0.00402 0.00000 0.00844 0.00873 2.09591 R10 4.22536 -0.01464 0.00000 -0.17060 -0.17075 4.05461 R11 4.30644 -0.00504 0.00000 -0.06390 -0.06426 4.24217 R12 2.07362 0.00289 0.00000 -0.00204 -0.00204 2.07157 R13 2.08557 0.00122 0.00000 -0.00583 -0.00583 2.07973 R14 4.70101 -0.00140 0.00000 -0.05784 -0.05758 4.64343 R15 4.82079 -0.00350 0.00000 0.05786 0.05800 4.87880 R16 2.07812 -0.00037 0.00000 0.00052 0.00052 2.07864 R17 2.09634 0.00060 0.00000 0.00697 0.00758 2.10392 R18 2.58307 0.01400 0.00000 0.00137 0.00139 2.58446 R19 2.07824 -0.00013 0.00000 -0.00156 -0.00156 2.07668 R20 2.09205 0.00096 0.00000 -0.00234 -0.00195 2.09009 A1 2.14674 0.00356 0.00000 0.00197 0.00229 2.14903 A2 2.02519 -0.00127 0.00000 0.00111 0.00093 2.02612 A3 1.94436 0.00318 0.00000 0.00889 0.00845 1.95280 A4 2.05872 -0.00328 0.00000 0.00512 0.00391 2.06263 A5 1.69958 -0.00484 0.00000 -0.04107 -0.04160 1.65798 A6 1.46194 -0.00319 0.00000 -0.01436 -0.01473 1.44721 A7 2.02600 0.00892 0.00000 0.03259 0.03070 2.05670 A8 1.29432 -0.00056 0.00000 -0.01194 -0.01167 1.28265 A9 1.83623 0.00636 0.00000 0.03824 0.03757 1.87381 A10 2.26339 -0.01361 0.00000 -0.04937 -0.04939 2.21400 A11 1.99731 -0.00380 0.00000 -0.01519 -0.01593 1.98138 A12 1.82181 -0.00471 0.00000 0.00513 0.00437 1.82618 A13 1.60662 -0.00345 0.00000 -0.02332 -0.02353 1.58309 A14 2.00792 0.01209 0.00000 0.03471 0.03322 2.04114 A15 1.24415 0.00184 0.00000 0.05441 0.05458 1.29873 A16 1.88836 0.00690 0.00000 0.00954 0.01101 1.89937 A17 2.14342 -0.01841 0.00000 -0.08493 -0.08356 2.05986 A18 2.59183 -0.01613 0.00000 -0.04948 -0.05115 2.54068 A19 2.06852 0.00427 0.00000 -0.00480 -0.00542 2.06310 A20 2.02061 -0.00336 0.00000 0.01337 0.01267 2.03328 A21 1.95311 0.00949 0.00000 0.03468 0.03421 1.98732 A22 2.01984 -0.01108 0.00000 -0.05603 -0.05592 1.96392 A23 1.87411 0.00347 0.00000 0.03006 0.03011 1.90422 A24 1.76554 -0.00793 0.00000 -0.06552 -0.06544 1.70010 A25 1.07593 0.00063 0.00000 0.05212 0.05174 1.12767 A26 2.31226 0.00353 0.00000 0.04500 0.04423 2.35649 A27 1.96197 -0.00024 0.00000 0.00136 0.00128 1.96325 A28 2.06997 0.00316 0.00000 -0.00089 -0.00057 2.06940 A29 2.05691 -0.00041 0.00000 -0.00704 -0.00744 2.04946 A30 1.92485 -0.00054 0.00000 -0.02013 -0.02076 1.90409 A31 1.97973 -0.00888 0.00000 -0.01083 -0.01016 1.96957 A32 2.36781 0.00033 0.00000 -0.02886 -0.02955 2.33826 A33 1.67837 -0.00655 0.00000 0.00777 0.00825 1.68663 A34 1.09110 -0.00001 0.00000 -0.02875 -0.02866 1.06244 A35 2.07733 0.00427 0.00000 0.01291 0.01262 2.08995 A36 2.07891 0.00057 0.00000 0.01650 0.01708 2.09600 A37 1.95142 -0.00125 0.00000 -0.00021 -0.00165 1.94977 A38 3.48794 0.00573 0.00000 0.01824 0.01597 3.50391 A39 2.88779 -0.01383 0.00000 -0.07125 -0.07256 2.81523 D1 2.70513 0.00444 0.00000 0.01422 0.01350 2.71863 D2 1.09021 0.00374 0.00000 0.02971 0.02932 1.11953 D3 1.51213 0.00599 0.00000 0.03879 0.03787 1.55000 D4 -1.37566 0.01982 0.00000 0.11004 0.11043 -1.26523 D5 0.20457 -0.00591 0.00000 -0.00940 -0.00983 0.19474 D6 -1.41036 -0.00661 0.00000 0.00610 0.00600 -1.40436 D7 -0.98844 -0.00436 0.00000 0.01518 0.01455 -0.97389 D8 2.40696 0.00947 0.00000 0.08643 0.08710 2.49406 D9 -0.10283 -0.00540 0.00000 -0.07557 -0.07562 -0.17846 D10 2.29190 0.01206 0.00000 -0.00426 -0.00426 2.28763 D11 2.42354 0.00308 0.00000 -0.05528 -0.05547 2.36807 D12 -1.46492 0.02055 0.00000 0.01602 0.01589 -1.44903 D13 -0.95683 0.00267 0.00000 0.03490 0.03365 -0.92318 D14 2.94613 0.00571 0.00000 0.04707 0.04558 2.99171 D15 1.36649 -0.00203 0.00000 -0.01133 -0.00949 1.35700 D16 -1.01373 0.00102 0.00000 0.00083 0.00243 -1.01130 D17 -2.69174 0.00170 0.00000 -0.04659 -0.04604 -2.73778 D18 1.16983 -0.01008 0.00000 -0.10757 -0.10754 1.06229 D19 -1.01131 0.00430 0.00000 0.00675 0.00702 -1.00429 D20 2.85026 -0.00748 0.00000 -0.05423 -0.05447 2.79579 D21 -1.46401 0.00259 0.00000 0.00449 0.00515 -1.45886 D22 2.39756 -0.00919 0.00000 -0.05649 -0.05634 2.34121 D23 1.38846 -0.01562 0.00000 -0.07778 -0.07769 1.31077 D24 -1.03316 -0.02740 0.00000 -0.13876 -0.13918 -1.17234 D25 -3.07049 -0.00522 0.00000 0.02714 0.02759 -3.04291 D26 0.85578 -0.00298 0.00000 0.05036 0.05014 0.90592 D27 0.88691 -0.00073 0.00000 0.04974 0.04900 0.93591 D28 -1.47000 0.00150 0.00000 0.07297 0.07155 -1.39845 D29 0.06132 -0.00092 0.00000 -0.04918 -0.04912 0.01220 D30 -0.01573 -0.00469 0.00000 -0.06486 -0.06391 -0.07964 D31 2.39343 -0.01080 0.00000 -0.07501 -0.07475 2.31868 D32 -1.39953 -0.00533 0.00000 -0.02703 -0.02640 -1.42594 D33 0.22583 0.00350 0.00000 -0.06824 -0.06962 0.15621 D34 0.14878 -0.00027 0.00000 -0.08392 -0.08442 0.06436 D35 2.55795 -0.00638 0.00000 -0.09408 -0.09526 2.46268 D36 -1.23502 -0.00091 0.00000 -0.04609 -0.04691 -1.28193 D37 -2.26922 0.00887 0.00000 0.00321 0.00279 -2.26643 D38 -2.34627 0.00510 0.00000 -0.01247 -0.01201 -2.35828 D39 0.06289 -0.00101 0.00000 -0.02262 -0.02285 0.04004 D40 2.55312 0.00446 0.00000 0.02536 0.02550 2.57862 D41 1.54968 0.00515 0.00000 0.01273 0.01246 1.56214 D42 1.47263 0.00138 0.00000 -0.00294 -0.00234 1.47029 D43 -2.40139 -0.00473 0.00000 -0.01310 -0.01318 -2.41457 D44 0.08883 0.00074 0.00000 0.03488 0.03517 0.12400 Item Value Threshold Converged? Maximum Force 0.027401 0.000450 NO RMS Force 0.007395 0.000300 NO Maximum Displacement 0.292459 0.001800 NO RMS Displacement 0.047395 0.001200 NO Predicted change in Energy=-2.139289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205943 0.883288 0.139436 2 6 0 -0.017422 0.507931 -0.447761 3 6 0 -0.881858 3.219771 -0.419002 4 6 0 -1.717980 2.206635 0.078465 5 1 0 -1.453338 0.386983 1.103611 6 1 0 -2.771809 2.312094 -0.220750 7 1 0 -1.163885 4.235534 -0.074319 8 1 0 0.508792 -0.371133 -0.041829 9 6 0 0.846717 3.168296 0.851042 10 1 0 1.552267 3.984238 0.635698 11 1 0 0.074116 3.459454 1.597941 12 6 0 1.324358 1.887922 0.905244 13 1 0 2.399054 1.700818 0.772292 14 1 0 0.862577 1.152299 1.590021 15 1 0 0.011583 0.430492 -1.542000 16 1 0 -0.723577 3.245448 -1.503441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377779 0.000000 3 C 2.424054 2.846428 0.000000 4 C 1.420263 2.460571 1.404642 0.000000 5 H 1.112276 2.117366 3.266441 2.105254 0.000000 6 H 2.150153 3.300483 2.105967 1.100548 2.682974 7 H 3.359318 3.917763 1.109108 2.108743 4.035177 8 H 2.132310 1.102014 3.869207 3.408500 2.395147 9 C 3.152944 3.084018 2.145608 2.845934 3.617976 10 H 4.179699 3.965163 2.760755 3.763628 4.710928 11 H 3.225278 3.592320 2.244860 2.662700 3.466635 12 C 2.828104 2.352737 2.897386 3.168748 3.163505 13 H 3.750315 2.958186 3.806677 4.205618 4.083731 14 H 2.540736 2.311312 3.369521 3.171072 2.487120 15 H 2.124764 1.097359 3.136788 2.961753 3.024425 16 H 2.917452 3.017800 1.096230 2.137849 3.937017 6 7 8 9 10 6 H 0.000000 7 H 2.511272 0.000000 8 H 4.241941 4.901050 0.000000 9 C 3.869826 2.457196 3.665920 0.000000 10 H 4.714573 2.818644 4.529584 1.099970 0.000000 11 H 3.566983 2.220676 4.189413 1.113348 1.840173 12 C 4.269235 3.558396 2.581748 1.367639 2.125827 13 H 5.300719 4.453771 2.920422 2.137626 2.439203 14 H 4.222887 4.047581 2.260297 2.147227 3.066966 15 H 3.610180 4.244309 1.772098 3.730907 4.443556 16 H 2.590696 1.793469 4.090807 2.831142 3.209547 11 12 13 14 15 11 H 0.000000 12 C 2.124299 0.000000 13 H 3.029824 1.098934 0.000000 14 H 2.438174 1.106030 1.824915 0.000000 15 H 4.363227 3.136316 3.559451 3.324868 0.000000 16 H 3.209468 3.440738 4.161210 4.057914 2.909627 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 -1.307217 -0.574300 0.389460 2 6 0 -0.680534 -1.388534 -0.528455 3 6 0 -0.235282 1.422271 -0.471178 4 6 0 -1.191388 0.841186 0.378069 5 1 0 -1.388745 -0.975343 1.423711 6 1 0 -2.130205 1.411263 0.447648 7 1 0 0.082901 2.435621 -0.151801 8 1 0 -0.474643 -2.432763 -0.242744 9 6 0 1.628474 0.546485 0.131356 10 1 0 2.490011 0.988666 -0.390337 11 1 0 1.368686 1.094769 1.064864 12 6 0 1.499908 -0.815040 0.143964 13 1 0 2.270461 -1.439857 -0.328803 14 1 0 1.039898 -1.320589 1.013512 15 1 0 -1.071325 -1.400565 -1.553801 16 1 0 -0.470803 1.446390 -1.541537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548886 3.4927296 2.2810666 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1646207071 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.224835747245 A.U. after 15 cycles Convg = 0.8372D-08 -V/T = 1.0106 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 0.015664322 0.030651674 0.030208893 2 6 -0.009863718 -0.030524708 0.000634757 3 6 -0.023699666 0.024837998 0.008587815 4 6 0.015575788 -0.033689062 -0.055110778 5 1 -0.011025835 -0.007436310 -0.007291908 6 1 -0.011650564 0.008618550 0.038188784 7 1 -0.001565071 0.002841254 -0.001731787 8 1 0.003529338 -0.000042602 0.004877633 9 6 -0.016208280 0.005608379 0.009670303 10 1 -0.007122264 0.001631746 -0.015035912 11 1 0.002536198 0.000788580 -0.003287087 12 6 -0.002364550 -0.013975615 0.012220415 13 1 -0.003021527 -0.005690390 -0.017583041 14 1 0.000067317 0.001647351 -0.002251956 15 1 0.014009390 0.024847013 -0.004122157 16 1 0.035139122 -0.010113857 0.002026028 ------------------------------------------------------------------- Cartesian Forces: Max 0.055110778 RMS 0.017264932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025022393 RMS 0.006679218 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06556 -0.00019 0.00048 0.00268 0.00672 Eigenvalues --- 0.01079 0.01199 0.01319 0.01846 0.02069 Eigenvalues --- 0.02275 0.02560 0.02743 0.03008 0.03567 Eigenvalues --- 0.03799 0.04610 0.05035 0.06070 0.06639 Eigenvalues --- 0.06911 0.07488 0.07736 0.08474 0.08778 Eigenvalues --- 0.10548 0.10867 0.14831 0.26271 0.27494 Eigenvalues --- 0.27856 0.31058 0.32401 0.33118 0.33224 Eigenvalues --- 0.34939 0.35575 0.38139 0.39442 0.47061 Eigenvalues --- 0.53326 0.95172 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D41 1 -0.50063 -0.49473 -0.18872 -0.18841 0.17399 D32 D40 D43 D24 R11 1 -0.17233 -0.15548 0.15507 0.13253 -0.13237 RFO step: Lambda0=1.145589998D-03 Lambda=-5.38584704D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.05512061 RMS(Int)= 0.00262078 Iteration 2 RMS(Cart)= 0.00242563 RMS(Int)= 0.00102271 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00102270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60363 0.00314 0.00000 -0.00730 -0.00708 2.59654 R2 2.68391 -0.00958 0.00000 0.00177 0.00228 2.68619 R3 2.10190 -0.00055 0.00000 -0.00281 -0.00281 2.09909 R4 2.08251 0.00432 0.00000 0.00595 0.00662 2.08912 R5 4.44603 -0.01132 0.00000 -0.06926 -0.07030 4.37573 R6 4.36775 -0.00287 0.00000 -0.00086 -0.00121 4.36654 R7 2.07371 0.00273 0.00000 -0.00003 -0.00003 2.07368 R8 2.65439 0.00668 0.00000 -0.01700 -0.01663 2.63776 R9 2.09591 0.00257 0.00000 -0.00101 -0.00036 2.09555 R10 4.05461 -0.01215 0.00000 0.03914 0.03891 4.09352 R11 4.24217 -0.00319 0.00000 0.01175 0.01175 4.25392 R12 2.07157 0.00283 0.00000 -0.00172 -0.00172 2.06985 R13 2.07973 0.00160 0.00000 0.00138 0.00138 2.08111 R14 4.64343 -0.00136 0.00000 0.05160 0.05145 4.69488 R15 4.87880 -0.00337 0.00000 -0.04105 -0.04089 4.83790 R16 2.07864 -0.00041 0.00000 -0.00205 -0.00205 2.07660 R17 2.10392 -0.00082 0.00000 -0.00612 -0.00552 2.09840 R18 2.58446 0.01328 0.00000 0.00266 0.00214 2.58660 R19 2.07668 0.00014 0.00000 -0.00084 -0.00084 2.07584 R20 2.09009 0.00082 0.00000 0.00029 0.00096 2.09106 A1 2.14903 0.00198 0.00000 -0.01005 -0.00946 2.13957 A2 2.02612 0.00021 0.00000 0.01712 0.01680 2.04292 A3 1.95280 0.00261 0.00000 0.01510 0.01411 1.96691 A4 2.06263 -0.00227 0.00000 0.00727 0.00563 2.06826 A5 1.65798 -0.00278 0.00000 -0.01512 -0.01569 1.64229 A6 1.44721 -0.00191 0.00000 -0.04592 -0.04569 1.40152 A7 2.05670 0.00626 0.00000 0.04135 0.03983 2.09653 A8 1.28265 0.00009 0.00000 0.03821 0.03819 1.32084 A9 1.87381 0.00508 0.00000 0.01429 0.01377 1.88757 A10 2.21400 -0.01234 0.00000 -0.07611 -0.07513 2.13886 A11 1.98138 -0.00206 0.00000 0.01693 0.01529 1.99667 A12 1.82618 -0.00369 0.00000 -0.01175 -0.01227 1.81391 A13 1.58309 -0.00186 0.00000 0.02948 0.02921 1.61230 A14 2.04114 0.00924 0.00000 0.05035 0.04721 2.08835 A15 1.29873 0.00163 0.00000 -0.01688 -0.01653 1.28220 A16 1.89937 0.00589 0.00000 0.02962 0.02809 1.92746 A17 2.05986 -0.01599 0.00000 -0.10731 -0.10612 1.95374 A18 2.54068 -0.01506 0.00000 -0.12052 -0.12011 2.42057 A19 2.06310 0.00449 0.00000 0.01559 0.01498 2.07808 A20 2.03328 -0.00376 0.00000 -0.01367 -0.01630 2.01699 A21 1.98732 0.00780 0.00000 0.05475 0.05375 2.04107 A22 1.96392 -0.00973 0.00000 -0.03732 -0.03670 1.92722 A23 1.90422 0.00198 0.00000 -0.00862 -0.00942 1.89481 A24 1.70010 -0.00706 0.00000 -0.00509 -0.00408 1.69602 A25 1.12767 0.00112 0.00000 -0.03339 -0.03307 1.09460 A26 2.35649 0.00197 0.00000 -0.02219 -0.02367 2.33282 A27 1.96325 -0.00076 0.00000 0.00286 0.00141 1.96466 A28 2.06940 0.00361 0.00000 0.01981 0.01958 2.08898 A29 2.04946 -0.00032 0.00000 0.01473 0.01481 2.06427 A30 1.90409 -0.00060 0.00000 0.01130 0.00989 1.91397 A31 1.96957 -0.00751 0.00000 -0.06992 -0.06934 1.90023 A32 2.33826 0.00035 0.00000 0.02424 0.02087 2.35913 A33 1.68663 -0.00579 0.00000 -0.08594 -0.08546 1.60117 A34 1.06244 0.00077 0.00000 0.05541 0.05510 1.11754 A35 2.08995 0.00332 0.00000 0.01240 0.01216 2.10211 A36 2.09600 -0.00022 0.00000 0.00259 0.00290 2.09890 A37 1.94977 -0.00030 0.00000 0.00542 0.00470 1.95447 A38 3.50391 0.00435 0.00000 -0.00457 -0.00587 3.49804 A39 2.81523 -0.01281 0.00000 -0.09496 -0.09644 2.71879 D1 2.71863 0.00469 0.00000 0.02657 0.02583 2.74446 D2 1.11953 0.00336 0.00000 0.02247 0.02186 1.14139 D3 1.55000 0.00497 0.00000 0.01285 0.01170 1.56170 D4 -1.26523 0.01778 0.00000 0.10781 0.10814 -1.15709 D5 0.19474 -0.00473 0.00000 -0.01896 -0.01948 0.17526 D6 -1.40436 -0.00606 0.00000 -0.02305 -0.02345 -1.42781 D7 -0.97389 -0.00446 0.00000 -0.03267 -0.03361 -1.00750 D8 2.49406 0.00835 0.00000 0.06228 0.06283 2.55690 D9 -0.17846 -0.00469 0.00000 0.00946 0.00963 -0.16883 D10 2.28763 0.01077 0.00000 0.11361 0.11263 2.40027 D11 2.36807 0.00365 0.00000 0.05440 0.05447 2.42254 D12 -1.44903 0.01912 0.00000 0.15856 0.15747 -1.29155 D13 -0.92318 0.00187 0.00000 -0.08113 -0.08091 -1.00409 D14 2.99171 0.00468 0.00000 -0.04482 -0.04597 2.94574 D15 1.35700 -0.00128 0.00000 -0.09449 -0.09243 1.26457 D16 -1.01130 0.00152 0.00000 -0.05818 -0.05749 -1.06879 D17 -2.73778 0.00121 0.00000 0.00164 0.00337 -2.73442 D18 1.06229 -0.00961 0.00000 -0.07492 -0.07489 0.98740 D19 -1.00429 0.00387 0.00000 0.01236 0.01296 -0.99133 D20 2.79579 -0.00695 0.00000 -0.06420 -0.06530 2.73049 D21 -1.45886 0.00240 0.00000 -0.00558 -0.00312 -1.46198 D22 2.34121 -0.00841 0.00000 -0.08214 -0.08138 2.25983 D23 1.31077 -0.01421 0.00000 -0.10645 -0.10742 1.20335 D24 -1.17234 -0.02502 0.00000 -0.18301 -0.18568 -1.35802 D25 -3.04291 -0.00499 0.00000 -0.08962 -0.08799 -3.13089 D26 0.90592 -0.00328 0.00000 -0.07671 -0.07570 0.83022 D27 0.93591 -0.00117 0.00000 -0.05999 -0.06129 0.87462 D28 -1.39845 0.00054 0.00000 -0.04707 -0.04900 -1.44746 D29 0.01220 -0.00115 0.00000 0.08186 0.08200 0.09420 D30 -0.07964 -0.00379 0.00000 0.13097 0.13203 0.05238 D31 2.31868 -0.00992 0.00000 0.00038 0.00044 2.31911 D32 -1.42594 -0.00484 0.00000 0.03995 0.04017 -1.38577 D33 0.15621 0.00226 0.00000 0.11338 0.11266 0.26887 D34 0.06436 -0.00038 0.00000 0.16248 0.16269 0.22705 D35 2.46268 -0.00651 0.00000 0.03190 0.03110 2.49378 D36 -1.28193 -0.00142 0.00000 0.07146 0.07083 -1.21110 D37 -2.26643 0.00777 0.00000 0.12700 0.12721 -2.13922 D38 -2.35828 0.00513 0.00000 0.17611 0.17724 -2.18103 D39 0.04004 -0.00100 0.00000 0.04552 0.04565 0.08569 D40 2.57862 0.00409 0.00000 0.08509 0.08538 2.66400 D41 1.56214 0.00431 0.00000 0.07033 0.06984 1.63198 D42 1.47029 0.00168 0.00000 0.11944 0.11987 1.59016 D43 -2.41457 -0.00446 0.00000 -0.01115 -0.01173 -2.42630 D44 0.12400 0.00063 0.00000 0.02842 0.02801 0.15201 Item Value Threshold Converged? Maximum Force 0.025022 0.000450 NO RMS Force 0.006679 0.000300 NO Maximum Displacement 0.214863 0.001800 NO RMS Displacement 0.055209 0.001200 NO Predicted change in Energy=-2.517957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188791 0.877640 0.141768 2 6 0 -0.000515 0.524798 -0.451080 3 6 0 -0.909079 3.223169 -0.421276 4 6 0 -1.711552 2.198163 0.082478 5 1 0 -1.460688 0.350832 1.081128 6 1 0 -2.793830 2.272772 -0.107049 7 1 0 -1.192786 4.238368 -0.076928 8 1 0 0.535016 -0.364561 -0.071067 9 6 0 0.856144 3.167769 0.833051 10 1 0 1.565701 3.950708 0.531246 11 1 0 0.104696 3.532689 1.564627 12 6 0 1.280087 1.870049 0.931695 13 1 0 2.339946 1.618481 0.789974 14 1 0 0.777674 1.170628 1.626549 15 1 0 0.095636 0.540574 -1.544089 16 1 0 -0.654009 3.237990 -1.486377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374032 0.000000 3 C 2.428325 2.847381 0.000000 4 C 1.421469 2.452036 1.395840 0.000000 5 H 1.110789 2.123683 3.288132 2.114915 0.000000 6 H 2.141134 3.313062 2.134076 1.101277 2.623525 7 H 3.367839 3.918176 1.108916 2.111153 4.065194 8 H 2.135386 1.105515 3.883280 3.411481 2.412918 9 C 3.147113 3.060743 2.166199 2.845445 3.655733 10 H 4.145198 3.892924 2.749755 3.743421 4.735031 11 H 3.278249 3.622367 2.251078 2.697496 3.578884 12 C 2.775648 2.315536 2.907561 3.127097 3.137228 13 H 3.663469 2.866028 3.820774 4.153459 4.017030 14 H 2.481411 2.310674 3.354348 3.104228 2.445366 15 H 2.146038 1.097344 3.076764 2.942660 3.057762 16 H 2.916864 2.976626 1.095317 2.158922 3.946960 6 7 8 9 10 6 H 0.000000 7 H 2.535314 0.000000 8 H 4.247121 4.916533 0.000000 9 C 3.873902 2.484423 3.660316 0.000000 10 H 4.714701 2.839344 4.477348 1.098887 0.000000 11 H 3.575380 2.208200 4.248438 1.110424 1.837703 12 C 4.223503 3.569504 2.560108 1.368772 2.138008 13 H 5.252467 4.482804 2.816314 2.145652 2.470968 14 H 4.120161 4.024373 2.301650 2.150435 3.090230 15 H 3.662596 4.181659 1.783849 3.623716 4.254071 16 H 2.722687 1.810410 4.049106 2.768617 3.083162 11 12 13 14 15 11 H 0.000000 12 C 2.132256 0.000000 13 H 3.043127 1.098487 0.000000 14 H 2.456840 1.106540 1.827874 0.000000 15 H 4.314735 3.049580 3.412720 3.303799 0.000000 16 H 3.157706 3.385124 4.094918 4.001751 2.800241 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 -1.293034 -0.591949 0.373900 2 6 0 -0.650250 -1.380516 -0.549655 3 6 0 -0.256525 1.438190 -0.463326 4 6 0 -1.191169 0.825866 0.373256 5 1 0 -1.422235 -1.011891 1.394100 6 1 0 -2.131520 1.369970 0.553542 7 1 0 0.054573 2.451728 -0.138280 8 1 0 -0.448467 -2.436574 -0.292384 9 6 0 1.629531 0.548045 0.122207 10 1 0 2.452864 0.968834 -0.471605 11 1 0 1.405538 1.150900 1.027433 12 6 0 1.468025 -0.809427 0.190935 13 1 0 2.200890 -1.481452 -0.275932 14 1 0 0.988538 -1.269815 1.075562 15 1 0 -0.937865 -1.335384 -1.607674 16 1 0 -0.401791 1.412431 -1.548662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3369737 3.5459160 2.3089725 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4034943659 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.200042257839 A.U. after 15 cycles Convg = 0.3138D-08 -V/T = 1.0094 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 0.014515991 0.027707714 0.023928371 2 6 -0.007176189 -0.031692694 -0.001423286 3 6 -0.024964522 0.021051807 0.005724264 4 6 0.009760729 -0.031490783 -0.051761347 5 1 -0.009168356 -0.006208808 -0.007209276 6 1 -0.006006029 0.010274525 0.035633042 7 1 -0.002036612 0.001722915 -0.003434841 8 1 0.001179855 0.001067794 0.003126971 9 6 -0.008933217 0.001543283 0.011183693 10 1 -0.005894198 -0.000014120 -0.013031673 11 1 0.001482848 -0.000156632 -0.002846273 12 6 -0.002218393 -0.005560360 0.012184527 13 1 -0.003419991 -0.004790860 -0.016292980 14 1 0.001245034 0.002866950 -0.000908533 15 1 0.011103317 0.023163501 -0.000101598 16 1 0.030529732 -0.009484232 0.005228938 ------------------------------------------------------------------- Cartesian Forces: Max 0.051761347 RMS 0.015624376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022887796 RMS 0.005545226 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06503 0.00000 0.00048 0.00306 0.00730 Eigenvalues --- 0.01098 0.01168 0.01297 0.01825 0.01957 Eigenvalues --- 0.02257 0.02575 0.02741 0.02981 0.03510 Eigenvalues --- 0.03775 0.04567 0.05055 0.06012 0.06504 Eigenvalues --- 0.06873 0.07352 0.07653 0.08432 0.08620 Eigenvalues --- 0.10425 0.10506 0.14682 0.26285 0.27473 Eigenvalues --- 0.27888 0.31032 0.32395 0.33124 0.33222 Eigenvalues --- 0.34802 0.35459 0.38104 0.39409 0.46958 Eigenvalues --- 0.53200 0.95107 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D41 1 0.50042 0.49378 0.19007 0.18955 -0.17769 D32 D43 D40 D24 R11 1 0.16938 -0.15840 0.15424 -0.13915 0.13718 RFO step: Lambda0=3.750361127D-04 Lambda=-4.62615529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.04534826 RMS(Int)= 0.00367210 Iteration 2 RMS(Cart)= 0.00290532 RMS(Int)= 0.00109539 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00109524 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59654 0.00201 0.00000 -0.00564 -0.00527 2.59127 R2 2.68619 -0.00871 0.00000 -0.02721 -0.02648 2.65971 R3 2.09909 -0.00091 0.00000 -0.00334 -0.00334 2.09574 R4 2.08912 0.00148 0.00000 -0.00499 -0.00469 2.08443 R5 4.37573 -0.00879 0.00000 -0.04551 -0.04546 4.33027 R6 4.36654 -0.00085 0.00000 0.01428 0.01419 4.38073 R7 2.07368 0.00141 0.00000 -0.00106 -0.00106 2.07262 R8 2.63776 0.00284 0.00000 -0.01446 -0.01403 2.62373 R9 2.09555 0.00112 0.00000 -0.00450 -0.00436 2.09119 R10 4.09352 -0.00781 0.00000 -0.01085 -0.01063 4.08289 R11 4.25392 -0.00222 0.00000 0.00292 0.00291 4.25683 R12 2.06985 0.00190 0.00000 -0.00155 -0.00155 2.06830 R13 2.08111 0.00047 0.00000 -0.00370 -0.00370 2.07741 R14 4.69488 -0.00044 0.00000 0.02463 0.02427 4.71915 R15 4.83790 -0.00236 0.00000 0.00404 0.00359 4.84149 R16 2.07660 -0.00024 0.00000 -0.00102 -0.00102 2.07558 R17 2.09840 -0.00058 0.00000 -0.00406 -0.00396 2.09444 R18 2.58660 0.00530 0.00000 -0.00103 -0.00177 2.58483 R19 2.07584 -0.00010 0.00000 -0.00193 -0.00193 2.07391 R20 2.09106 0.00006 0.00000 -0.00089 -0.00092 2.09014 A1 2.13957 0.00233 0.00000 0.01382 0.01370 2.15327 A2 2.04292 -0.00039 0.00000 0.00032 -0.00062 2.04230 A3 1.96691 0.00182 0.00000 0.01739 0.01670 1.98362 A4 2.06826 -0.00195 0.00000 -0.00181 -0.00242 2.06585 A5 1.64229 -0.00136 0.00000 0.00012 0.00046 1.64275 A6 1.40152 -0.00026 0.00000 0.01204 0.01257 1.41409 A7 2.09653 0.00326 0.00000 0.01896 0.01554 2.11207 A8 1.32084 0.00012 0.00000 0.00933 0.00928 1.33011 A9 1.88757 0.00508 0.00000 0.04691 0.04657 1.93415 A10 2.13886 -0.01066 0.00000 -0.11405 -0.11426 2.02460 A11 1.99667 -0.00116 0.00000 0.01699 0.01572 2.01239 A12 1.81391 -0.00189 0.00000 -0.00618 -0.00582 1.80809 A13 1.61230 -0.00077 0.00000 0.00811 0.00795 1.62025 A14 2.08835 0.00573 0.00000 0.03499 0.02980 2.11815 A15 1.28220 0.00170 0.00000 0.01632 0.01614 1.29834 A16 1.92746 0.00490 0.00000 0.03890 0.03728 1.96474 A17 1.95374 -0.01357 0.00000 -0.12716 -0.12644 1.82730 A18 2.42057 -0.01264 0.00000 -0.12050 -0.12105 2.29952 A19 2.07808 0.00208 0.00000 0.00971 0.00826 2.08634 A20 2.01699 -0.00078 0.00000 0.02332 0.02002 2.03701 A21 2.04107 0.00470 0.00000 0.03126 0.02856 2.06962 A22 1.92722 -0.00789 0.00000 -0.06678 -0.06680 1.86042 A23 1.89481 0.00230 0.00000 0.01728 0.01720 1.91201 A24 1.69602 -0.00557 0.00000 -0.04913 -0.04927 1.64675 A25 1.09460 0.00102 0.00000 0.00617 0.00610 1.10070 A26 2.33282 0.00201 0.00000 0.01373 0.01360 2.34642 A27 1.96466 0.00044 0.00000 0.01173 0.01128 1.97595 A28 2.08898 0.00195 0.00000 0.00748 0.00709 2.09607 A29 2.06427 -0.00042 0.00000 0.00932 0.00884 2.07312 A30 1.91397 -0.00113 0.00000 -0.00723 -0.00761 1.90637 A31 1.90023 -0.00651 0.00000 -0.06350 -0.06364 1.83659 A32 2.35913 -0.00071 0.00000 -0.00923 -0.00970 2.34943 A33 1.60117 -0.00447 0.00000 -0.04166 -0.04173 1.55944 A34 1.11754 0.00093 0.00000 0.01281 0.01294 1.13048 A35 2.10211 0.00273 0.00000 0.01278 0.01162 2.11373 A36 2.09890 -0.00010 0.00000 0.00854 0.00893 2.10783 A37 1.95447 -0.00022 0.00000 0.00646 0.00560 1.96008 A38 3.49804 0.00300 0.00000 0.03100 0.02811 3.52616 A39 2.71879 -0.01179 0.00000 -0.12901 -0.12978 2.58902 D1 2.74446 0.00430 0.00000 0.03917 0.03963 2.78409 D2 1.14139 0.00223 0.00000 0.01074 0.01124 1.15263 D3 1.56170 0.00353 0.00000 0.01925 0.01938 1.58108 D4 -1.15709 0.01532 0.00000 0.14826 0.14915 -1.00794 D5 0.17526 -0.00358 0.00000 -0.02766 -0.02762 0.14764 D6 -1.42781 -0.00564 0.00000 -0.05609 -0.05601 -1.48381 D7 -1.00750 -0.00435 0.00000 -0.04758 -0.04787 -1.05536 D8 2.55690 0.00745 0.00000 0.08143 0.08191 2.63881 D9 -0.16883 -0.00310 0.00000 -0.01747 -0.01790 -0.18672 D10 2.40027 0.00896 0.00000 0.10595 0.10521 2.50548 D11 2.42254 0.00381 0.00000 0.04179 0.04228 2.46482 D12 -1.29155 0.01587 0.00000 0.16521 0.16538 -1.12617 D13 -1.00409 0.00216 0.00000 0.01408 0.01370 -0.99039 D14 2.94574 0.00476 0.00000 0.05499 0.05274 2.99847 D15 1.26457 -0.00138 0.00000 -0.03207 -0.02824 1.23633 D16 -1.06879 0.00122 0.00000 0.00884 0.01080 -1.05799 D17 -2.73442 0.00107 0.00000 0.00599 0.00604 -2.72838 D18 0.98740 -0.00938 0.00000 -0.11644 -0.11646 0.87093 D19 -0.99133 0.00351 0.00000 0.03147 0.03114 -0.96019 D20 2.73049 -0.00694 0.00000 -0.09096 -0.09136 2.63913 D21 -1.46198 0.00270 0.00000 0.02609 0.02620 -1.43578 D22 2.25983 -0.00775 0.00000 -0.09634 -0.09630 2.16353 D23 1.20335 -0.01243 0.00000 -0.12124 -0.12254 1.08081 D24 -1.35802 -0.02289 0.00000 -0.24367 -0.24504 -1.60305 D25 -3.13089 -0.00416 0.00000 -0.04868 -0.04704 3.10525 D26 0.83022 -0.00230 0.00000 -0.01900 -0.01801 0.81221 D27 0.87462 -0.00094 0.00000 -0.00328 -0.00505 0.86957 D28 -1.44746 0.00093 0.00000 0.02640 0.02398 -1.42348 D29 0.09420 -0.00034 0.00000 0.00180 0.00172 0.09593 D30 0.05238 -0.00278 0.00000 -0.00621 -0.00618 0.04620 D31 2.31911 -0.00858 0.00000 -0.08729 -0.08745 2.23166 D32 -1.38577 -0.00376 0.00000 -0.02910 -0.02918 -1.41495 D33 0.26887 0.00179 0.00000 0.00040 0.00051 0.26938 D34 0.22705 -0.00065 0.00000 -0.00761 -0.00740 0.21966 D35 2.49378 -0.00645 0.00000 -0.08869 -0.08866 2.40512 D36 -1.21110 -0.00163 0.00000 -0.03050 -0.03039 -1.24149 D37 -2.13922 0.00708 0.00000 0.07465 0.07466 -2.06456 D38 -2.18103 0.00464 0.00000 0.06664 0.06675 -2.11428 D39 0.08569 -0.00116 0.00000 -0.01444 -0.01451 0.07118 D40 2.66400 0.00366 0.00000 0.04375 0.04376 2.70776 D41 1.63198 0.00359 0.00000 0.02201 0.02195 1.65393 D42 1.59016 0.00115 0.00000 0.01401 0.01405 1.60421 D43 -2.42630 -0.00465 0.00000 -0.06708 -0.06722 -2.49352 D44 0.15201 0.00017 0.00000 -0.00888 -0.00895 0.14306 Item Value Threshold Converged? Maximum Force 0.022888 0.000450 NO RMS Force 0.005545 0.000300 NO Maximum Displacement 0.220418 0.001800 NO RMS Displacement 0.046467 0.001200 NO Predicted change in Energy=-2.742301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183149 0.891090 0.142284 2 6 0 0.006998 0.525807 -0.432543 3 6 0 -0.924014 3.225146 -0.423824 4 6 0 -1.713318 2.192552 0.064489 5 1 0 -1.494318 0.337510 1.051486 6 1 0 -2.805512 2.276494 -0.028095 7 1 0 -1.215829 4.240246 -0.093672 8 1 0 0.515758 -0.377286 -0.055352 9 6 0 0.835781 3.154720 0.827671 10 1 0 1.515804 3.933440 0.456817 11 1 0 0.095984 3.533720 1.560786 12 6 0 1.268273 1.861669 0.936961 13 1 0 2.310303 1.592267 0.722413 14 1 0 0.793310 1.164713 1.652517 15 1 0 0.174949 0.646668 -1.509632 16 1 0 -0.537369 3.211313 -1.447659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371243 0.000000 3 C 2.415668 2.855397 0.000000 4 C 1.407457 2.446338 1.388417 0.000000 5 H 1.109020 2.119375 3.292450 2.112653 0.000000 6 H 2.140195 3.337468 2.143963 1.099320 2.577670 7 H 3.357617 3.925201 1.106610 2.113188 4.076799 8 H 2.129348 1.103035 3.896951 3.403999 2.403421 9 C 3.109639 3.030875 2.160574 2.829509 3.662803 10 H 4.079115 3.831373 2.688851 3.689423 4.727069 11 H 3.260647 3.609545 2.252619 2.703925 3.606134 12 C 2.753725 2.291480 2.918378 3.124192 3.157227 13 H 3.610042 2.788632 3.800126 4.121011 4.019682 14 H 2.502412 2.318181 3.392017 3.140298 2.505742 15 H 2.152440 1.096784 3.005869 2.903992 3.072680 16 H 2.885895 2.922112 1.094497 2.169637 3.926859 6 7 8 9 10 6 H 0.000000 7 H 2.527393 0.000000 8 H 4.251367 4.931680 0.000000 9 C 3.842217 2.497267 3.654751 0.000000 10 H 4.653427 2.803388 4.454747 1.098349 0.000000 11 H 3.538903 2.226491 4.252537 1.108331 1.842393 12 C 4.207034 3.590348 2.562007 1.367835 2.141039 13 H 5.215648 4.484573 2.775688 2.150942 2.486536 14 H 4.124564 4.067520 2.317674 2.154600 3.101217 15 H 3.705999 4.105242 1.810956 3.491419 4.058039 16 H 2.834347 1.830927 3.990694 2.658170 2.892060 11 12 13 14 15 11 H 0.000000 12 C 2.135222 0.000000 13 H 3.061914 1.097467 0.000000 14 H 2.471208 1.106055 1.830072 0.000000 15 H 4.215301 2.942346 3.230467 3.263423 0.000000 16 H 3.091249 3.281508 3.929345 3.945931 2.662450 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 -1.254536 -0.641312 0.355564 2 6 0 -0.565035 -1.409892 -0.546756 3 6 0 -0.325755 1.434142 -0.460100 4 6 0 -1.236656 0.766006 0.347090 5 1 0 -1.428716 -1.078026 1.359987 6 1 0 -2.174613 1.273728 0.613478 7 1 0 -0.075644 2.463324 -0.139455 8 1 0 -0.347551 -2.458746 -0.283523 9 6 0 1.581398 0.616268 0.141504 10 1 0 2.340361 1.087244 -0.497658 11 1 0 1.337635 1.213458 1.042804 12 6 0 1.493368 -0.746955 0.211119 13 1 0 2.213598 -1.389088 -0.311728 14 1 0 1.058123 -1.241232 1.099718 15 1 0 -0.736696 -1.306164 -1.625046 16 1 0 -0.343202 1.325952 -1.549097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423260 3.6090444 2.3339828 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7872225201 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.172918496046 A.U. after 15 cycles Convg = 0.3137D-08 -V/T = 1.0081 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 0.014514174 0.010226526 0.020570703 2 6 -0.006266767 -0.024285121 -0.003336649 3 6 -0.021400440 0.017627839 0.001163589 4 6 0.003161899 -0.016194316 -0.045730777 5 1 -0.008344309 -0.005669682 -0.006013597 6 1 -0.003481438 0.009379137 0.031557007 7 1 -0.002305725 0.001834964 -0.005106417 8 1 0.001566830 0.000035605 0.000939720 9 6 -0.003858092 0.000862660 0.012229015 10 1 -0.005290993 -0.000506407 -0.010641146 11 1 0.001557277 -0.000231142 -0.001696518 12 6 -0.001416339 -0.003646883 0.009841538 13 1 -0.003512767 -0.003676692 -0.013875471 14 1 0.001199538 0.003528332 -0.000166617 15 1 0.009746036 0.018161043 0.002848449 16 1 0.024131115 -0.007445862 0.007417172 ------------------------------------------------------------------- Cartesian Forces: Max 0.045730777 RMS 0.012555162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019157806 RMS 0.004439341 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06466 -0.00008 0.00031 0.00296 0.00727 Eigenvalues --- 0.01074 0.01218 0.01313 0.01728 0.01992 Eigenvalues --- 0.02259 0.02546 0.02723 0.02962 0.03442 Eigenvalues --- 0.03730 0.04468 0.04924 0.05940 0.06419 Eigenvalues --- 0.06802 0.07163 0.07511 0.08361 0.08382 Eigenvalues --- 0.10000 0.10313 0.14549 0.26447 0.27443 Eigenvalues --- 0.27943 0.31026 0.32430 0.33127 0.33222 Eigenvalues --- 0.34684 0.35378 0.38051 0.39396 0.46859 Eigenvalues --- 0.53093 0.95071 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D41 1 0.49730 0.49201 0.19166 0.18855 -0.17706 D32 D43 D40 D24 R11 1 0.16915 -0.15956 0.15580 -0.14725 0.13927 RFO step: Lambda0=2.379441431D-05 Lambda=-3.69893343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.04773778 RMS(Int)= 0.00325204 Iteration 2 RMS(Cart)= 0.00267538 RMS(Int)= 0.00081350 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00081339 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59127 0.00235 0.00000 -0.00232 -0.00206 2.58921 R2 2.65971 0.00417 0.00000 0.02374 0.02421 2.68392 R3 2.09574 0.00024 0.00000 -0.00344 -0.00344 2.09230 R4 2.08443 0.00129 0.00000 0.00017 0.00043 2.08486 R5 4.33027 -0.00621 0.00000 -0.07909 -0.07905 4.25122 R6 4.38073 -0.00070 0.00000 0.00169 0.00152 4.38225 R7 2.07262 0.00070 0.00000 -0.00087 -0.00087 2.07175 R8 2.62373 0.00259 0.00000 -0.01067 -0.01038 2.61335 R9 2.09119 0.00040 0.00000 -0.00405 -0.00389 2.08729 R10 4.08289 -0.00432 0.00000 -0.01602 -0.01565 4.06724 R11 4.25683 -0.00105 0.00000 0.00927 0.00926 4.26609 R12 2.06830 0.00168 0.00000 0.00167 0.00167 2.06996 R13 2.07741 0.00152 0.00000 0.00115 0.00115 2.07856 R14 4.71915 0.00093 0.00000 0.03135 0.03099 4.75014 R15 4.84149 -0.00122 0.00000 -0.01312 -0.01347 4.82802 R16 2.07558 -0.00004 0.00000 -0.00064 -0.00064 2.07494 R17 2.09444 -0.00045 0.00000 -0.00333 -0.00323 2.09121 R18 2.58483 0.00409 0.00000 0.00180 0.00133 2.58617 R19 2.07391 0.00028 0.00000 -0.00026 -0.00026 2.07365 R20 2.09014 0.00027 0.00000 0.00184 0.00188 2.09202 A1 2.15327 -0.00061 0.00000 -0.00468 -0.00460 2.14867 A2 2.04230 0.00098 0.00000 0.01561 0.01501 2.05731 A3 1.98362 0.00184 0.00000 0.01277 0.01211 1.99572 A4 2.06585 -0.00106 0.00000 -0.00076 -0.00147 2.06437 A5 1.64275 -0.00009 0.00000 0.01282 0.01301 1.65577 A6 1.41409 0.00019 0.00000 0.01515 0.01569 1.42978 A7 2.11207 0.00207 0.00000 0.01353 0.01140 2.12347 A8 1.33011 0.00085 0.00000 0.02220 0.02216 1.35227 A9 1.93415 0.00340 0.00000 0.03441 0.03402 1.96817 A10 2.02460 -0.00929 0.00000 -0.11931 -0.11940 1.90520 A11 2.01239 -0.00031 0.00000 0.01880 0.01773 2.03011 A12 1.80809 -0.00136 0.00000 -0.00709 -0.00690 1.80119 A13 1.62025 -0.00052 0.00000 0.00629 0.00609 1.62634 A14 2.11815 0.00332 0.00000 0.01641 0.01198 2.13013 A15 1.29834 0.00173 0.00000 0.02485 0.02466 1.32300 A16 1.96474 0.00321 0.00000 0.03221 0.03121 1.99595 A17 1.82730 -0.01052 0.00000 -0.11806 -0.11793 1.70937 A18 2.29952 -0.01003 0.00000 -0.11267 -0.11349 2.18603 A19 2.08634 0.00155 0.00000 0.01118 0.00996 2.09630 A20 2.03701 -0.00002 0.00000 0.01215 0.00950 2.04650 A21 2.06962 0.00245 0.00000 0.02247 0.02025 2.08988 A22 1.86042 -0.00635 0.00000 -0.06471 -0.06477 1.79565 A23 1.91201 0.00233 0.00000 0.01510 0.01516 1.92717 A24 1.64675 -0.00467 0.00000 -0.04927 -0.04952 1.59723 A25 1.10070 0.00088 0.00000 0.01420 0.01410 1.11480 A26 2.34642 0.00204 0.00000 0.01158 0.01154 2.35796 A27 1.97595 0.00051 0.00000 0.01026 0.01005 1.98599 A28 2.09607 0.00095 0.00000 0.00641 0.00597 2.10204 A29 2.07312 0.00004 0.00000 0.00633 0.00595 2.07907 A30 1.90637 -0.00005 0.00000 0.00106 0.00069 1.90705 A31 1.83659 -0.00520 0.00000 -0.06670 -0.06686 1.76972 A32 2.34943 0.00028 0.00000 0.00206 0.00157 2.35100 A33 1.55944 -0.00381 0.00000 -0.04986 -0.05000 1.50943 A34 1.13048 0.00120 0.00000 0.02791 0.02790 1.15837 A35 2.11373 0.00096 0.00000 0.00547 0.00456 2.11829 A36 2.10783 -0.00011 0.00000 -0.00010 0.00014 2.10797 A37 1.96008 0.00072 0.00000 0.01282 0.01264 1.97272 A38 3.52616 0.00226 0.00000 0.02869 0.02709 3.55324 A39 2.58902 -0.01017 0.00000 -0.12847 -0.12885 2.46017 D1 2.78409 0.00288 0.00000 0.03869 0.03905 2.82314 D2 1.15263 0.00071 0.00000 -0.00385 -0.00353 1.14910 D3 1.58108 0.00134 0.00000 0.00212 0.00229 1.58337 D4 -1.00794 0.01151 0.00000 0.13059 0.13114 -0.87680 D5 0.14764 -0.00267 0.00000 -0.01894 -0.01899 0.12865 D6 -1.48381 -0.00485 0.00000 -0.06148 -0.06157 -1.54539 D7 -1.05536 -0.00422 0.00000 -0.05551 -0.05575 -1.11111 D8 2.63881 0.00596 0.00000 0.07296 0.07310 2.71191 D9 -0.18672 -0.00191 0.00000 0.00100 0.00092 -0.18581 D10 2.50548 0.00804 0.00000 0.11406 0.11353 2.61901 D11 2.46482 0.00329 0.00000 0.05786 0.05808 2.52289 D12 -1.12617 0.01324 0.00000 0.17092 0.17069 -0.95548 D13 -0.99039 0.00059 0.00000 0.00370 0.00350 -0.98689 D14 2.99847 0.00308 0.00000 0.04321 0.04162 3.04009 D15 1.23633 -0.00131 0.00000 -0.02702 -0.02464 1.21169 D16 -1.05799 0.00119 0.00000 0.01250 0.01347 -1.04451 D17 -2.72838 0.00114 0.00000 -0.00568 -0.00577 -2.73415 D18 0.87093 -0.00836 0.00000 -0.11813 -0.11836 0.75258 D19 -0.96019 0.00327 0.00000 0.02762 0.02722 -0.93296 D20 2.63913 -0.00623 0.00000 -0.08484 -0.08536 2.55377 D21 -1.43578 0.00283 0.00000 0.02332 0.02331 -1.41248 D22 2.16353 -0.00667 0.00000 -0.08914 -0.08928 2.07425 D23 1.08081 -0.00966 0.00000 -0.12290 -0.12333 0.95748 D24 -1.60305 -0.01916 0.00000 -0.23535 -0.23592 -1.83897 D25 3.10525 -0.00302 0.00000 -0.04586 -0.04443 3.06082 D26 0.81221 -0.00122 0.00000 -0.01715 -0.01626 0.79595 D27 0.86957 -0.00074 0.00000 -0.00054 -0.00197 0.86760 D28 -1.42348 0.00107 0.00000 0.02817 0.02620 -1.39728 D29 0.09593 -0.00040 0.00000 0.00383 0.00372 0.09965 D30 0.04620 -0.00134 0.00000 0.00315 0.00323 0.04943 D31 2.23166 -0.00703 0.00000 -0.08509 -0.08516 2.14650 D32 -1.41495 -0.00317 0.00000 -0.03929 -0.03942 -1.45437 D33 0.26938 0.00053 0.00000 -0.00163 -0.00165 0.26772 D34 0.21966 -0.00040 0.00000 -0.00231 -0.00215 0.21751 D35 2.40512 -0.00609 0.00000 -0.09055 -0.09054 2.31458 D36 -1.24149 -0.00223 0.00000 -0.04475 -0.04480 -1.28629 D37 -2.06456 0.00562 0.00000 0.07601 0.07594 -1.98862 D38 -2.11428 0.00468 0.00000 0.07532 0.07545 -2.03884 D39 0.07118 -0.00101 0.00000 -0.01291 -0.01294 0.05823 D40 2.70776 0.00286 0.00000 0.03288 0.03279 2.74055 D41 1.65393 0.00261 0.00000 0.02896 0.02887 1.68281 D42 1.60421 0.00168 0.00000 0.02827 0.02838 1.63259 D43 -2.49352 -0.00401 0.00000 -0.05996 -0.06001 -2.55352 D44 0.14306 -0.00015 0.00000 -0.01417 -0.01427 0.12879 Item Value Threshold Converged? Maximum Force 0.019158 0.000450 NO RMS Force 0.004439 0.000300 NO Maximum Displacement 0.202156 0.001800 NO RMS Displacement 0.048516 0.001200 NO Predicted change in Energy=-2.200648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178774 0.885501 0.144693 2 6 0 0.022713 0.528526 -0.408761 3 6 0 -0.937760 3.234159 -0.426239 4 6 0 -1.717536 2.196226 0.050333 5 1 0 -1.540655 0.304827 1.015182 6 1 0 -2.813330 2.291492 0.048241 7 1 0 -1.235867 4.252082 -0.118030 8 1 0 0.512947 -0.390708 -0.045634 9 6 0 0.816353 3.142300 0.817547 10 1 0 1.466994 3.911179 0.380372 11 1 0 0.094937 3.536517 1.558330 12 6 0 1.251754 1.850130 0.934269 13 1 0 2.271187 1.562745 0.647400 14 1 0 0.802633 1.166190 1.679971 15 1 0 0.264366 0.753645 -1.454155 16 1 0 -0.436313 3.185261 -1.398870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370151 0.000000 3 C 2.429041 2.871108 0.000000 4 C 1.420270 2.453662 1.382923 0.000000 5 H 1.107200 2.126446 3.319964 2.130636 0.000000 6 H 2.158213 3.370465 2.152095 1.099929 2.549806 7 H 3.377299 3.941245 1.104549 2.118229 4.117995 8 H 2.127641 1.103260 3.922890 3.417088 2.413790 9 C 3.086487 2.994247 2.152290 2.811453 3.694022 10 H 4.026209 3.761785 2.625227 3.631972 4.738640 11 H 3.263218 3.594812 2.257519 2.712101 3.662511 12 C 2.731557 2.249647 2.925831 3.117340 3.192499 13 H 3.551563 2.690859 3.774078 4.082609 4.030850 14 H 2.522268 2.318985 3.426599 3.173002 2.583580 15 H 2.157858 1.096322 2.941881 2.876188 3.091466 16 H 2.867530 2.872153 1.095378 2.172536 3.917157 6 7 8 9 10 6 H 0.000000 7 H 2.521894 0.000000 8 H 4.274006 4.961763 0.000000 9 C 3.806613 2.513668 3.649559 0.000000 10 H 4.588559 2.769490 4.426954 1.098012 0.000000 11 H 3.505491 2.256823 4.262690 1.106620 1.846753 12 C 4.183868 3.614549 2.554877 1.368540 2.145007 13 H 5.171302 4.485292 2.718028 2.154179 2.496633 14 H 4.123594 4.112300 2.342127 2.156148 3.108906 15 H 3.754247 4.034227 1.831739 3.342303 3.844714 16 H 2.922869 1.848769 3.939530 2.546276 2.704670 11 12 13 14 15 11 H 0.000000 12 C 2.138125 0.000000 13 H 3.075976 1.097328 0.000000 14 H 2.476708 1.107047 1.838507 0.000000 15 H 4.104649 2.807451 3.016373 3.206660 0.000000 16 H 3.025002 3.174222 3.761693 3.884700 2.531158 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 -1.217387 -0.715029 0.334297 2 6 0 -0.455744 -1.438113 -0.545682 3 6 0 -0.400137 1.431093 -0.457220 4 6 0 -1.283322 0.703632 0.319477 5 1 0 -1.449286 -1.172520 1.315529 6 1 0 -2.220350 1.167947 0.660408 7 1 0 -0.220902 2.475854 -0.146771 8 1 0 -0.213559 -2.483816 -0.290666 9 6 0 1.523827 0.693252 0.164316 10 1 0 2.215208 1.210666 -0.513848 11 1 0 1.259917 1.279318 1.065140 12 6 0 1.511935 -0.673567 0.231892 13 1 0 2.222838 -1.280122 -0.343292 14 1 0 1.127601 -1.192980 1.130808 15 1 0 -0.506602 -1.266022 -1.627219 16 1 0 -0.289902 1.254066 -1.532563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3202468 3.6804707 2.3526436 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0450423398 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.151337155061 A.U. after 15 cycles Convg = 0.1526D-08 -V/T = 1.0071 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 0.006204444 0.019377647 0.014455945 2 6 -0.006828680 -0.018623618 -0.003223815 3 6 -0.017794452 0.010160876 -0.001486883 4 6 0.005374345 -0.023615828 -0.037325632 5 1 -0.006687160 -0.004204536 -0.006014263 6 1 0.000427619 0.007394774 0.026842015 7 1 -0.002227980 0.001531764 -0.006130947 8 1 0.001175324 0.000301076 -0.000991507 9 6 0.000262992 0.000126951 0.012973808 10 1 -0.004522800 -0.000799671 -0.008354895 11 1 0.001759361 -0.000176022 -0.000735297 12 6 -0.000815656 -0.001392832 0.008684252 13 1 -0.003824157 -0.002940588 -0.011032836 14 1 0.002184922 0.004275640 -0.000116927 15 1 0.007721532 0.013610737 0.004371652 16 1 0.017590347 -0.005026369 0.008085330 ------------------------------------------------------------------- Cartesian Forces: Max 0.037325632 RMS 0.010726812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014886952 RMS 0.003569677 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06427 -0.00003 0.00100 0.00283 0.00726 Eigenvalues --- 0.01032 0.01122 0.01304 0.01717 0.01952 Eigenvalues --- 0.02168 0.02526 0.02762 0.02926 0.03438 Eigenvalues --- 0.03688 0.04359 0.04818 0.05911 0.06398 Eigenvalues --- 0.06781 0.06963 0.07382 0.08147 0.08298 Eigenvalues --- 0.09544 0.10179 0.14468 0.26663 0.27426 Eigenvalues --- 0.28088 0.31024 0.32474 0.33134 0.33225 Eigenvalues --- 0.34567 0.35278 0.38000 0.39389 0.46787 Eigenvalues --- 0.52966 0.95065 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D41 1 0.49342 0.48978 0.19419 0.18815 -0.17543 D32 D43 D24 D40 R11 1 0.16708 -0.16199 -0.15851 0.15712 0.14210 RFO step: Lambda0=1.179059419D-05 Lambda=-2.90634590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.05085611 RMS(Int)= 0.00278295 Iteration 2 RMS(Cart)= 0.00253736 RMS(Int)= 0.00064045 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00064040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58921 0.00111 0.00000 0.00404 0.00416 2.59337 R2 2.68392 -0.00979 0.00000 -0.05307 -0.05279 2.63113 R3 2.09230 -0.00034 0.00000 -0.00335 -0.00335 2.08895 R4 2.08486 0.00059 0.00000 -0.00380 -0.00348 2.08138 R5 4.25122 -0.00384 0.00000 -0.08054 -0.07964 4.17158 R6 4.38225 0.00046 0.00000 0.01565 0.01542 4.39766 R7 2.07175 0.00033 0.00000 0.00013 0.00013 2.07188 R8 2.61335 0.00056 0.00000 -0.00801 -0.00788 2.60546 R9 2.08729 0.00031 0.00000 -0.00319 -0.00294 2.08435 R10 4.06724 -0.00173 0.00000 -0.01408 -0.01399 4.05324 R11 4.26609 0.00081 0.00000 0.03227 0.03206 4.29816 R12 2.06996 0.00110 0.00000 0.00371 0.00371 2.07367 R13 2.07856 0.00016 0.00000 0.00077 0.00077 2.07934 R14 4.75014 0.00106 0.00000 0.02605 0.02567 4.77581 R15 4.82802 -0.00106 0.00000 -0.01317 -0.01378 4.81424 R16 2.07494 0.00009 0.00000 0.00045 0.00045 2.07539 R17 2.09121 -0.00109 0.00000 -0.00592 -0.00564 2.08557 R18 2.58617 0.00022 0.00000 0.00196 0.00168 2.58785 R19 2.07365 0.00010 0.00000 0.00000 0.00000 2.07365 R20 2.09202 -0.00121 0.00000 -0.00433 -0.00430 2.08772 A1 2.14867 -0.00035 0.00000 -0.00737 -0.00685 2.14182 A2 2.05731 0.00078 0.00000 0.00558 0.00426 2.06157 A3 1.99572 0.00122 0.00000 0.02691 0.02594 2.02166 A4 2.06437 0.00024 0.00000 0.00975 0.00865 2.07302 A5 1.65577 0.00101 0.00000 0.03182 0.03177 1.68753 A6 1.42978 0.00146 0.00000 0.03986 0.04029 1.47006 A7 2.12347 0.00050 0.00000 -0.00225 -0.00316 2.12031 A8 1.35227 0.00088 0.00000 0.02581 0.02573 1.37800 A9 1.96817 0.00205 0.00000 0.02514 0.02491 1.99308 A10 1.90520 -0.00733 0.00000 -0.12339 -0.12362 1.78158 A11 2.03011 0.00055 0.00000 0.02008 0.01898 2.04909 A12 1.80119 -0.00026 0.00000 0.00588 0.00610 1.80730 A13 1.62634 0.00064 0.00000 0.02243 0.02248 1.64882 A14 2.13013 0.00122 0.00000 0.01113 0.00917 2.13930 A15 1.32300 0.00119 0.00000 0.02162 0.02145 1.34445 A16 1.99595 0.00172 0.00000 0.01066 0.00985 2.00580 A17 1.70937 -0.00749 0.00000 -0.10523 -0.10531 1.60406 A18 2.18603 -0.00762 0.00000 -0.10837 -0.10873 2.07730 A19 2.09630 0.00184 0.00000 0.01553 0.01442 2.11072 A20 2.04650 -0.00065 0.00000 0.01928 0.01649 2.06300 A21 2.08988 0.00105 0.00000 0.00233 -0.00072 2.08916 A22 1.79565 -0.00426 0.00000 -0.06138 -0.06140 1.73425 A23 1.92717 0.00022 0.00000 0.00596 0.00571 1.93288 A24 1.59723 -0.00326 0.00000 -0.04547 -0.04572 1.55151 A25 1.11480 0.00108 0.00000 0.02296 0.02291 1.13770 A26 2.35796 0.00008 0.00000 0.00341 0.00313 2.36108 A27 1.98599 0.00019 0.00000 0.00764 0.00771 1.99370 A28 2.10204 0.00120 0.00000 0.00343 0.00256 2.10460 A29 2.07907 0.00001 0.00000 0.00795 0.00787 2.08694 A30 1.90705 -0.00112 0.00000 -0.00698 -0.00714 1.89991 A31 1.76972 -0.00354 0.00000 -0.05948 -0.05981 1.70991 A32 2.35100 -0.00092 0.00000 -0.00717 -0.00742 2.34358 A33 1.50943 -0.00274 0.00000 -0.04260 -0.04316 1.46628 A34 1.15837 0.00160 0.00000 0.03681 0.03695 1.19532 A35 2.11829 0.00089 0.00000 0.00024 -0.00100 2.11729 A36 2.10797 -0.00023 0.00000 0.00070 0.00096 2.10893 A37 1.97272 0.00059 0.00000 0.01244 0.01281 1.98553 A38 3.55324 0.00196 0.00000 0.03761 0.03713 3.59037 A39 2.46017 -0.00811 0.00000 -0.12551 -0.12551 2.33466 D1 2.82314 0.00289 0.00000 0.04835 0.04875 2.87189 D2 1.14910 0.00098 0.00000 -0.00878 -0.00853 1.14056 D3 1.58337 0.00102 0.00000 -0.00356 -0.00346 1.57991 D4 -0.87680 0.00913 0.00000 0.12195 0.12205 -0.75475 D5 0.12865 -0.00172 0.00000 -0.02378 -0.02341 0.10525 D6 -1.54539 -0.00363 0.00000 -0.08090 -0.08069 -1.62608 D7 -1.11111 -0.00359 0.00000 -0.07568 -0.07562 -1.18673 D8 2.71191 0.00452 0.00000 0.04982 0.04989 2.76180 D9 -0.18581 -0.00092 0.00000 0.00566 0.00518 -0.18062 D10 2.61901 0.00649 0.00000 0.12575 0.12612 2.74513 D11 2.52289 0.00346 0.00000 0.07091 0.07103 2.59392 D12 -0.95548 0.01087 0.00000 0.19100 0.19197 -0.76352 D13 -0.98689 0.00074 0.00000 0.01371 0.01386 -0.97303 D14 3.04009 0.00247 0.00000 0.05389 0.05282 3.09291 D15 1.21169 -0.00083 0.00000 -0.01728 -0.01611 1.19559 D16 -1.04451 0.00091 0.00000 0.02290 0.02286 -1.02165 D17 -2.73415 -0.00017 0.00000 -0.00959 -0.00991 -2.74406 D18 0.75258 -0.00744 0.00000 -0.13600 -0.13601 0.61657 D19 -0.93296 0.00150 0.00000 0.02748 0.02739 -0.90558 D20 2.55377 -0.00578 0.00000 -0.09893 -0.09871 2.45506 D21 -1.41248 0.00144 0.00000 0.02433 0.02455 -1.38793 D22 2.07425 -0.00583 0.00000 -0.10208 -0.10155 1.97270 D23 0.95748 -0.00761 0.00000 -0.09617 -0.09644 0.86104 D24 -1.83897 -0.01489 0.00000 -0.22258 -0.22254 -2.06151 D25 3.06082 -0.00250 0.00000 -0.05240 -0.05130 3.00952 D26 0.79595 -0.00124 0.00000 -0.01882 -0.01823 0.77772 D27 0.86760 -0.00082 0.00000 -0.02552 -0.02581 0.84178 D28 -1.39728 0.00044 0.00000 0.00806 0.00726 -1.39001 D29 0.09965 -0.00038 0.00000 -0.00244 -0.00265 0.09700 D30 0.04943 -0.00050 0.00000 0.00014 0.00029 0.04972 D31 2.14650 -0.00556 0.00000 -0.08971 -0.08970 2.05680 D32 -1.45437 -0.00220 0.00000 -0.05207 -0.05223 -1.50660 D33 0.26772 -0.00023 0.00000 -0.01014 -0.01035 0.25738 D34 0.21751 -0.00035 0.00000 -0.00756 -0.00741 0.21010 D35 2.31458 -0.00541 0.00000 -0.09740 -0.09740 2.21718 D36 -1.28629 -0.00205 0.00000 -0.05977 -0.05993 -1.34622 D37 -1.98862 0.00441 0.00000 0.07486 0.07475 -1.91387 D38 -2.03884 0.00429 0.00000 0.07744 0.07769 -1.96114 D39 0.05823 -0.00077 0.00000 -0.01240 -0.01230 0.04594 D40 2.74055 0.00260 0.00000 0.02523 0.02517 2.76572 D41 1.68281 0.00140 0.00000 0.03247 0.03237 1.71518 D42 1.63259 0.00128 0.00000 0.03504 0.03531 1.66790 D43 -2.55352 -0.00378 0.00000 -0.05480 -0.05468 -2.60820 D44 0.12879 -0.00042 0.00000 -0.01717 -0.01721 0.11158 Item Value Threshold Converged? Maximum Force 0.014887 0.000450 NO RMS Force 0.003570 0.000300 NO Maximum Displacement 0.222394 0.001800 NO RMS Displacement 0.051180 0.001200 NO Predicted change in Energy=-1.781792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192013 0.892982 0.142402 2 6 0 0.029793 0.544781 -0.376538 3 6 0 -0.945970 3.222918 -0.426904 4 6 0 -1.719053 2.176821 0.030239 5 1 0 -1.609924 0.269960 0.954290 6 1 0 -2.809196 2.300545 0.114040 7 1 0 -1.255041 4.243554 -0.145176 8 1 0 0.501127 -0.392178 -0.040266 9 6 0 0.804150 3.132350 0.809789 10 1 0 1.420437 3.886911 0.302855 11 1 0 0.109842 3.545336 1.561714 12 6 0 1.244514 1.841560 0.933381 13 1 0 2.235002 1.539676 0.570166 14 1 0 0.834604 1.175720 1.713866 15 1 0 0.341685 0.871330 -1.375618 16 1 0 -0.346306 3.157802 -1.343591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372353 0.000000 3 C 2.411069 2.850801 0.000000 4 C 1.392335 2.426414 1.378752 0.000000 5 H 1.105427 2.129626 3.326936 2.121768 0.000000 6 H 2.144136 3.373905 2.148256 1.100337 2.503508 7 H 3.363482 3.922403 1.102992 2.125432 4.138142 8 H 2.133477 1.101420 3.913119 3.396164 2.425718 9 C 3.073246 2.950003 2.144885 2.808431 3.747254 10 H 3.976714 3.683110 2.563848 3.585404 4.763381 11 H 3.277843 3.573032 2.274487 2.750110 3.748953 12 C 2.731686 2.207503 2.925191 3.116214 3.258555 13 H 3.513634 2.597886 3.734439 4.041290 4.067332 14 H 2.580042 2.327143 3.456061 3.218379 2.715341 15 H 2.158028 1.096391 2.843955 2.815561 3.098209 16 H 2.837747 2.811498 1.097339 2.175814 3.900850 6 7 8 9 10 6 H 0.000000 7 H 2.501574 0.000000 8 H 4.269989 4.958341 0.000000 9 C 3.772563 2.527251 3.638230 0.000000 10 H 4.521283 2.736075 4.390156 1.098251 0.000000 11 H 3.487986 2.294316 4.268894 1.103635 1.849069 12 C 4.161075 3.630514 2.547587 1.369429 2.147550 13 H 5.121611 4.472479 2.666648 2.154384 2.498897 14 H 4.135450 4.151416 2.376235 2.155617 3.112026 15 H 3.766933 3.928793 1.845275 3.178379 3.615896 16 H 2.987541 1.854954 3.875456 2.441566 2.522651 11 12 13 14 15 11 H 0.000000 12 C 2.141292 0.000000 13 H 3.085797 1.097327 0.000000 14 H 2.482641 1.104774 1.844350 0.000000 15 H 3.978941 2.662316 2.795963 3.143332 0.000000 16 H 2.966319 3.073728 3.597771 3.830306 2.387951 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 -1.189531 -0.767084 0.311555 2 6 0 -0.348344 -1.440624 -0.538209 3 6 0 -0.473871 1.406020 -0.449169 4 6 0 -1.331004 0.617863 0.289133 5 1 0 -1.491811 -1.267024 1.249989 6 1 0 -2.254780 1.052895 0.699165 7 1 0 -0.370262 2.462384 -0.149248 8 1 0 -0.086662 -2.485313 -0.307393 9 6 0 1.471701 0.764937 0.186671 10 1 0 2.087261 1.322180 -0.532162 11 1 0 1.199525 1.337914 1.089792 12 6 0 1.536381 -0.601621 0.247256 13 1 0 2.230735 -1.168302 -0.385888 14 1 0 1.219105 -1.143766 1.156068 15 1 0 -0.286367 -1.186600 -1.602964 16 1 0 -0.238744 1.198688 -1.500778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3941583 3.7179652 2.3778981 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5335902001 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.134538339252 A.U. after 14 cycles Convg = 0.8591D-08 -V/T = 1.0063 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 0.010828621 -0.006288554 0.012997799 2 6 -0.000584975 -0.013159593 -0.002521198 3 6 -0.007602481 0.011548453 -0.004537624 4 6 -0.008248231 0.000646900 -0.028186923 5 1 -0.005741488 -0.004339224 -0.005233333 6 1 0.001113151 0.005995204 0.021582360 7 1 -0.002296484 0.001047105 -0.005996987 8 1 0.000924578 -0.000177074 -0.001565644 9 6 -0.000258734 0.002425165 0.010226326 10 1 -0.003404118 -0.000873186 -0.005820193 11 1 0.001458280 0.000142905 0.000849034 12 6 -0.001136204 -0.003686504 0.004509255 13 1 -0.003240937 -0.002231659 -0.007875802 14 1 0.002142403 0.003607292 0.001007277 15 1 0.005632281 0.008774285 0.004077065 16 1 0.010414339 -0.003431515 0.006488586 ------------------------------------------------------------------- Cartesian Forces: Max 0.028186923 RMS 0.007619595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015019789 RMS 0.003057192 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06379 -0.00039 0.00026 0.00236 0.00738 Eigenvalues --- 0.00997 0.01135 0.01307 0.01661 0.01982 Eigenvalues --- 0.02251 0.02517 0.02735 0.02915 0.03370 Eigenvalues --- 0.03646 0.04213 0.04687 0.05887 0.06381 Eigenvalues --- 0.06701 0.06760 0.07248 0.07902 0.08240 Eigenvalues --- 0.09175 0.10061 0.14385 0.27087 0.27477 Eigenvalues --- 0.28412 0.31039 0.32592 0.33144 0.33230 Eigenvalues --- 0.34504 0.35176 0.37951 0.39449 0.46748 Eigenvalues --- 0.52934 0.95146 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D41 1 0.48788 0.48766 0.19679 0.18828 -0.17311 D24 D43 D32 D40 R11 1 -0.16983 -0.16478 0.16446 0.15847 0.14653 RFO step: Lambda0=4.801515920D-05 Lambda=-2.24050781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.05723357 RMS(Int)= 0.00230094 Iteration 2 RMS(Cart)= 0.00254075 RMS(Int)= 0.00052957 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00052956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59337 0.00306 0.00000 0.01055 0.01021 2.60358 R2 2.63113 0.01502 0.00000 0.04938 0.04894 2.68007 R3 2.08895 0.00077 0.00000 -0.00043 -0.00043 2.08852 R4 2.08138 -0.00024 0.00000 0.00265 0.00266 2.08405 R5 4.17158 -0.00312 0.00000 -0.15198 -0.15199 4.01958 R6 4.39766 -0.00025 0.00000 -0.00753 -0.00816 4.38950 R7 2.07188 0.00050 0.00000 0.00148 0.00148 2.07335 R8 2.60546 0.00453 0.00000 -0.00033 -0.00046 2.60500 R9 2.08435 -0.00086 0.00000 -0.00636 -0.00647 2.07788 R10 4.05324 -0.00027 0.00000 0.07587 0.07554 4.12878 R11 4.29816 0.00065 0.00000 0.04168 0.04157 4.33973 R12 2.07367 0.00047 0.00000 0.00255 0.00255 2.07622 R13 2.07934 0.00121 0.00000 0.00210 0.00210 2.08144 R14 4.77581 0.00221 0.00000 0.07739 0.07782 4.85363 R15 4.81424 0.00023 0.00000 -0.05856 -0.05812 4.75612 R16 2.07539 0.00018 0.00000 0.00037 0.00037 2.07576 R17 2.08557 -0.00008 0.00000 -0.00467 -0.00437 2.08120 R18 2.58785 0.00488 0.00000 0.00320 0.00363 2.59147 R19 2.07365 0.00030 0.00000 0.00164 0.00164 2.07529 R20 2.08772 0.00012 0.00000 0.00281 0.00343 2.09115 A1 2.14182 -0.00132 0.00000 0.00954 0.00889 2.15072 A2 2.06157 0.00079 0.00000 -0.00480 -0.00454 2.05703 A3 2.02166 0.00124 0.00000 0.00242 0.00243 2.02409 A4 2.07302 -0.00043 0.00000 -0.01453 -0.01552 2.05751 A5 1.68753 0.00028 0.00000 0.04083 0.03964 1.72717 A6 1.47006 0.00025 0.00000 0.02772 0.02824 1.49831 A7 2.12031 0.00095 0.00000 0.00621 0.00655 2.12687 A8 1.37800 0.00145 0.00000 0.04184 0.04244 1.42044 A9 1.99308 0.00116 0.00000 0.01494 0.01574 2.00881 A10 1.78158 -0.00564 0.00000 -0.09834 -0.09783 1.68375 A11 2.04909 0.00026 0.00000 0.03121 0.03073 2.07983 A12 1.80730 -0.00127 0.00000 -0.02516 -0.02588 1.78142 A13 1.64882 -0.00078 0.00000 -0.00073 -0.00194 1.64688 A14 2.13930 0.00048 0.00000 -0.01315 -0.01456 2.12474 A15 1.34445 0.00152 0.00000 0.00690 0.00731 1.35176 A16 2.00580 0.00109 0.00000 0.01207 0.01146 2.01726 A17 1.60406 -0.00430 0.00000 -0.04877 -0.04936 1.55470 A18 2.07730 -0.00423 0.00000 -0.05633 -0.05687 2.02043 A19 2.11072 -0.00008 0.00000 -0.00226 -0.00332 2.10739 A20 2.06300 0.00079 0.00000 0.01047 0.01011 2.07311 A21 2.08916 0.00044 0.00000 0.00421 0.00381 2.09296 A22 1.73425 -0.00359 0.00000 -0.02669 -0.02618 1.70806 A23 1.93288 0.00203 0.00000 0.00008 -0.00040 1.93248 A24 1.55151 -0.00268 0.00000 -0.01241 -0.01221 1.53930 A25 1.13770 0.00069 0.00000 -0.00981 -0.00975 1.12795 A26 2.36108 0.00160 0.00000 -0.01045 -0.01079 2.35030 A27 1.99370 0.00044 0.00000 0.00620 0.00569 1.99939 A28 2.10460 -0.00029 0.00000 0.00468 0.00414 2.10874 A29 2.08694 0.00042 0.00000 0.00740 0.00765 2.09459 A30 1.89991 0.00117 0.00000 0.01632 0.01577 1.91568 A31 1.70991 -0.00333 0.00000 -0.06396 -0.06378 1.64613 A32 2.34358 0.00104 0.00000 0.02198 0.02087 2.36445 A33 1.46628 -0.00252 0.00000 -0.05964 -0.05959 1.40668 A34 1.19532 0.00115 0.00000 0.06259 0.06256 1.25789 A35 2.11729 -0.00048 0.00000 -0.00182 -0.00175 2.11554 A36 2.10893 0.00022 0.00000 -0.01247 -0.01283 2.09610 A37 1.98553 0.00071 0.00000 0.00968 0.00979 1.99532 A38 3.59037 0.00120 0.00000 0.03393 0.03480 3.62517 A39 2.33466 -0.00620 0.00000 -0.08886 -0.08908 2.24558 D1 2.87189 0.00115 0.00000 0.01218 0.01114 2.88302 D2 1.14056 -0.00097 0.00000 -0.05814 -0.05876 1.08180 D3 1.57991 -0.00081 0.00000 -0.05725 -0.05781 1.52211 D4 -0.75475 0.00540 0.00000 0.03161 0.03128 -0.72347 D5 0.10525 -0.00132 0.00000 -0.01039 -0.01097 0.09428 D6 -1.62608 -0.00344 0.00000 -0.08071 -0.08086 -1.70694 D7 -1.18673 -0.00328 0.00000 -0.07982 -0.07991 -1.26664 D8 2.76180 0.00292 0.00000 0.00903 0.00917 2.77097 D9 -0.18062 0.00028 0.00000 0.11664 0.11623 -0.06439 D10 2.74513 0.00640 0.00000 0.18231 0.18262 2.92775 D11 2.59392 0.00262 0.00000 0.13725 0.13653 2.73045 D12 -0.76352 0.00875 0.00000 0.20292 0.20292 -0.56059 D13 -0.97303 -0.00052 0.00000 -0.02264 -0.02175 -0.99479 D14 3.09291 0.00130 0.00000 0.00650 0.00681 3.09972 D15 1.19559 -0.00103 0.00000 -0.03049 -0.03039 1.16519 D16 -1.02165 0.00078 0.00000 -0.00135 -0.00183 -1.02348 D17 -2.74406 0.00039 0.00000 -0.02571 -0.02478 -2.76884 D18 0.61657 -0.00587 0.00000 -0.09310 -0.09268 0.52389 D19 -0.90558 0.00170 0.00000 -0.02022 -0.02011 -0.92568 D20 2.45506 -0.00455 0.00000 -0.08761 -0.08801 2.36705 D21 -1.38793 0.00170 0.00000 -0.01934 -0.01865 -1.40658 D22 1.97270 -0.00456 0.00000 -0.08673 -0.08654 1.88616 D23 0.86104 -0.00436 0.00000 -0.10336 -0.10280 0.75824 D24 -2.06151 -0.01062 0.00000 -0.17075 -0.17070 -2.23221 D25 3.00952 -0.00150 0.00000 -0.04908 -0.04816 2.96135 D26 0.77772 0.00001 0.00000 -0.03842 -0.03728 0.74044 D27 0.84178 -0.00039 0.00000 -0.01485 -0.01521 0.82657 D28 -1.39001 0.00112 0.00000 -0.00419 -0.00433 -1.39434 D29 0.09700 -0.00015 0.00000 0.04909 0.04900 0.14600 D30 0.04972 0.00008 0.00000 0.06102 0.06199 0.11170 D31 2.05680 -0.00392 0.00000 -0.02369 -0.02358 2.03322 D32 -1.50660 -0.00248 0.00000 -0.03445 -0.03447 -1.54107 D33 0.25738 -0.00037 0.00000 0.05000 0.04953 0.30691 D34 0.21010 -0.00014 0.00000 0.06193 0.06252 0.27262 D35 2.21718 -0.00414 0.00000 -0.02278 -0.02304 2.19414 D36 -1.34622 -0.00270 0.00000 -0.03354 -0.03394 -1.38016 D37 -1.91387 0.00323 0.00000 0.08192 0.08182 -1.83205 D38 -1.96114 0.00346 0.00000 0.09385 0.09480 -1.86634 D39 0.04594 -0.00054 0.00000 0.00914 0.00924 0.05517 D40 2.76572 0.00090 0.00000 -0.00162 -0.00165 2.76407 D41 1.71518 0.00178 0.00000 0.03763 0.03730 1.75248 D42 1.66790 0.00202 0.00000 0.04956 0.05028 1.71818 D43 -2.60820 -0.00199 0.00000 -0.03515 -0.03528 -2.64348 D44 0.11158 -0.00054 0.00000 -0.04591 -0.04617 0.06541 Item Value Threshold Converged? Maximum Force 0.015020 0.000450 NO RMS Force 0.003057 0.000300 NO Maximum Displacement 0.233074 0.001800 NO RMS Displacement 0.057021 0.001200 NO Predicted change in Energy=-1.219547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185682 0.881408 0.113935 2 6 0 0.073877 0.565409 -0.346356 3 6 0 -0.986920 3.240281 -0.439933 4 6 0 -1.735114 2.186819 0.040382 5 1 0 -1.653360 0.200088 0.847789 6 1 0 -2.810407 2.321470 0.237377 7 1 0 -1.273497 4.267366 -0.171568 8 1 0 0.512705 -0.395549 -0.029774 9 6 0 0.813174 3.121503 0.792610 10 1 0 1.424811 3.843999 0.235396 11 1 0 0.136222 3.571707 1.535555 12 6 0 1.218948 1.819289 0.934672 13 1 0 2.185919 1.478381 0.541252 14 1 0 0.818930 1.200311 1.760134 15 1 0 0.462590 0.965764 -1.291026 16 1 0 -0.358545 3.141824 -1.335796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377756 0.000000 3 C 2.431164 2.879061 0.000000 4 C 1.418232 2.459875 1.378507 0.000000 5 H 1.105197 2.131381 3.368256 2.146087 0.000000 6 H 2.174569 3.426893 2.151295 1.101451 2.492313 7 H 3.399108 3.943406 1.099568 2.141656 4.210241 8 H 2.129740 1.102830 3.954285 3.424360 2.411791 9 C 3.077995 2.894378 2.184859 2.816603 3.823807 10 H 3.950490 3.593412 2.576236 3.573430 4.809183 11 H 3.317551 3.547296 2.296485 2.766831 3.878588 12 C 2.708408 2.127072 2.962197 3.108266 3.298411 13 H 3.450604 2.466188 3.759511 4.015875 4.058085 14 H 2.613454 2.322823 3.501838 3.233247 2.818694 15 H 2.167449 1.097171 2.828227 2.844912 3.104518 16 H 2.809867 2.793545 1.098690 2.168143 3.885665 6 7 8 9 10 6 H 0.000000 7 H 2.513133 0.000000 8 H 4.300773 4.995338 0.000000 9 C 3.752156 2.568430 3.624398 0.000000 10 H 4.500574 2.761471 4.344654 1.098447 0.000000 11 H 3.454125 2.320671 4.281486 1.101324 1.850680 12 C 4.119965 3.664577 2.516832 1.371349 2.151933 13 H 5.076063 4.500456 2.576301 2.155797 2.503793 14 H 4.092417 4.185278 2.417502 2.151074 3.111431 15 H 3.858299 3.894581 1.856460 3.018553 3.397068 16 H 3.026464 1.859949 3.870113 2.429701 2.478316 11 12 13 14 15 11 H 0.000000 12 C 2.145770 0.000000 13 H 3.093850 1.098194 0.000000 14 H 2.477912 1.106588 1.852473 0.000000 15 H 3.858370 2.500863 2.567076 3.080839 0.000000 16 H 2.945207 3.064735 3.572764 3.839362 2.326263 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 -1.053538 -0.966182 0.264848 2 6 0 -0.046593 -1.459993 -0.535418 3 6 0 -0.728811 1.335671 -0.446899 4 6 0 -1.424924 0.402309 0.291033 5 1 0 -1.359365 -1.567520 1.140247 6 1 0 -2.361865 0.687974 0.794751 7 1 0 -0.784035 2.395557 -0.159426 8 1 0 0.339272 -2.469352 -0.315111 9 6 0 1.330037 0.979920 0.192002 10 1 0 1.830905 1.603824 -0.560633 11 1 0 0.976391 1.528278 1.079218 12 6 0 1.587198 -0.364598 0.274072 13 1 0 2.335260 -0.841476 -0.373246 14 1 0 1.381238 -0.912671 1.213079 15 1 0 0.083969 -1.128096 -1.573003 16 1 0 -0.421986 1.140723 -1.483708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3573971 3.7512923 2.3734154 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5040565510 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.124780634926 A.U. after 14 cycles Convg = 0.5494D-08 -V/T = 1.0058 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 -0.000471072 0.017167704 0.009975197 2 6 -0.007972657 -0.007710199 -0.003238433 3 6 -0.003957109 0.001555242 -0.001593937 4 6 0.004764334 -0.019129214 -0.023905469 5 1 -0.004299490 -0.001782061 -0.005166243 6 1 0.004486054 0.002575118 0.016724910 7 1 -0.002931796 0.000815457 -0.004928257 8 1 0.001108226 0.000479292 -0.002701841 9 6 -0.000031625 0.002451087 0.007660900 10 1 -0.003438145 -0.001288309 -0.004706844 11 1 0.001310506 0.000198422 0.001310646 12 6 -0.000104290 -0.001339418 0.006657361 13 1 -0.001880549 -0.001077550 -0.004949324 14 1 0.002946427 0.003418153 0.000188478 15 1 0.002960418 0.005283077 0.003005742 16 1 0.007510767 -0.001616801 0.005667112 ------------------------------------------------------------------- Cartesian Forces: Max 0.023905469 RMS 0.006834630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015963854 RMS 0.002591405 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06351 -0.00247 0.00218 0.00577 0.00739 Eigenvalues --- 0.01021 0.01064 0.01274 0.01626 0.01973 Eigenvalues --- 0.02244 0.02532 0.02766 0.02890 0.03389 Eigenvalues --- 0.03629 0.04154 0.04636 0.05870 0.06444 Eigenvalues --- 0.06571 0.06784 0.07170 0.07777 0.08206 Eigenvalues --- 0.08888 0.09993 0.14522 0.27260 0.27569 Eigenvalues --- 0.29198 0.31133 0.32857 0.33169 0.33247 Eigenvalues --- 0.34657 0.35075 0.37947 0.39617 0.46826 Eigenvalues --- 0.52914 0.95196 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D24 1 0.48642 0.48437 0.20003 0.18735 -0.17268 D41 D43 D32 D40 R11 1 -0.17235 -0.16606 0.16315 0.15832 0.14833 RFO step: Lambda0=2.680614355D-05 Lambda=-1.68573971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.06526811 RMS(Int)= 0.00760314 Iteration 2 RMS(Cart)= 0.00594186 RMS(Int)= 0.00083250 Iteration 3 RMS(Cart)= 0.00005557 RMS(Int)= 0.00083032 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60358 -0.00165 0.00000 -0.00296 -0.00278 2.60080 R2 2.68007 -0.01596 0.00000 -0.08077 -0.08003 2.60004 R3 2.08852 -0.00051 0.00000 -0.00389 -0.00389 2.08463 R4 2.08405 -0.00017 0.00000 -0.00635 -0.00562 2.07843 R5 4.01958 0.00062 0.00000 0.02411 0.02456 4.04415 R6 4.38950 0.00168 0.00000 0.10211 0.10222 4.49172 R7 2.07335 0.00039 0.00000 0.00830 0.00830 2.08165 R8 2.60500 -0.00079 0.00000 -0.00422 -0.00361 2.60139 R9 2.07788 0.00078 0.00000 0.00427 0.00539 2.08327 R10 4.12878 -0.00232 0.00000 -0.07510 -0.07411 4.05467 R11 4.33973 0.00172 0.00000 0.03696 0.03598 4.37571 R12 2.07622 -0.00018 0.00000 0.00248 0.00248 2.07870 R13 2.08144 -0.00107 0.00000 0.00063 0.00063 2.08207 R14 4.85363 0.00055 0.00000 0.03045 0.02949 4.88312 R15 4.75612 -0.00025 0.00000 0.01104 0.01011 4.76623 R16 2.07576 -0.00037 0.00000 -0.00135 -0.00135 2.07442 R17 2.08120 -0.00059 0.00000 0.00111 0.00193 2.08313 R18 2.59147 -0.00007 0.00000 0.00842 0.00765 2.59913 R19 2.07529 0.00045 0.00000 0.00524 0.00524 2.08052 R20 2.09115 -0.00230 0.00000 -0.01761 -0.01782 2.07333 A1 2.15072 -0.00171 0.00000 -0.02120 -0.02134 2.12938 A2 2.05703 0.00210 0.00000 0.02707 0.02554 2.08258 A3 2.02409 0.00054 0.00000 0.02004 0.01862 2.04271 A4 2.05751 0.00175 0.00000 0.04545 0.04551 2.10301 A5 1.72717 0.00130 0.00000 0.03510 0.03440 1.76157 A6 1.49831 0.00190 0.00000 0.04357 0.04330 1.54160 A7 2.12687 -0.00067 0.00000 -0.01293 -0.01273 2.11413 A8 1.42044 0.00049 0.00000 0.02175 0.02059 1.44103 A9 2.00881 -0.00016 0.00000 -0.02074 -0.02172 1.98709 A10 1.68375 -0.00299 0.00000 -0.05927 -0.05907 1.62468 A11 2.07983 -0.00064 0.00000 -0.01542 -0.01637 2.06346 A12 1.78142 0.00003 0.00000 0.02398 0.02419 1.80560 A13 1.64688 0.00063 0.00000 0.05797 0.05936 1.70624 A14 2.12474 0.00015 0.00000 0.01251 0.01229 2.13703 A15 1.35176 0.00083 0.00000 0.02662 0.02759 1.37935 A16 2.01726 0.00113 0.00000 0.00923 0.01027 2.02753 A17 1.55470 -0.00293 0.00000 -0.09552 -0.09470 1.46000 A18 2.02043 -0.00319 0.00000 -0.10671 -0.10744 1.91299 A19 2.10739 0.00344 0.00000 0.03571 0.03454 2.14193 A20 2.07311 -0.00301 0.00000 -0.02481 -0.02797 2.04514 A21 2.09296 0.00011 0.00000 0.00608 0.00295 2.09592 A22 1.70806 -0.00236 0.00000 -0.06996 -0.07000 1.63806 A23 1.93248 -0.00129 0.00000 0.00489 0.00461 1.93709 A24 1.53930 -0.00147 0.00000 -0.02461 -0.02486 1.51444 A25 1.12795 0.00139 0.00000 0.02873 0.02978 1.15774 A26 2.35030 -0.00139 0.00000 -0.00836 -0.00946 2.34084 A27 1.99939 -0.00004 0.00000 0.01195 0.01222 2.01160 A28 2.10874 0.00105 0.00000 -0.00245 -0.00294 2.10580 A29 2.09459 -0.00027 0.00000 -0.00102 -0.00106 2.09353 A30 1.91568 -0.00187 0.00000 -0.02054 -0.02118 1.89451 A31 1.64613 -0.00042 0.00000 -0.03288 -0.03385 1.61228 A32 2.36445 -0.00181 0.00000 -0.02063 -0.02235 2.34210 A33 1.40668 -0.00069 0.00000 -0.03878 -0.03992 1.36676 A34 1.25789 0.00142 0.00000 0.06020 0.06047 1.31836 A35 2.11554 -0.00002 0.00000 -0.01800 -0.01919 2.09636 A36 2.09610 0.00036 0.00000 0.01045 0.01085 2.10694 A37 1.99532 0.00025 0.00000 0.01379 0.01434 2.00966 A38 3.62517 0.00123 0.00000 0.03065 0.03056 3.65573 A39 2.24558 -0.00349 0.00000 -0.06455 -0.06461 2.18097 D1 2.88302 0.00233 0.00000 -0.03453 -0.03329 2.84973 D2 1.08180 0.00155 0.00000 -0.06309 -0.06310 1.01871 D3 1.52211 0.00104 0.00000 -0.07522 -0.07495 1.44716 D4 -0.72347 0.00453 0.00000 -0.01066 -0.01034 -0.73381 D5 0.09428 -0.00093 0.00000 -0.12506 -0.12423 -0.02995 D6 -1.70694 -0.00170 0.00000 -0.15363 -0.15403 -1.86097 D7 -1.26664 -0.00221 0.00000 -0.16575 -0.16589 -1.43252 D8 2.77097 0.00128 0.00000 -0.10120 -0.10128 2.66969 D9 -0.06439 -0.00110 0.00000 0.06170 0.06283 -0.00156 D10 2.92775 0.00307 0.00000 0.19188 0.19126 3.11901 D11 2.73045 0.00241 0.00000 0.15218 0.15333 2.88378 D12 -0.56059 0.00657 0.00000 0.28236 0.28176 -0.27883 D13 -0.99479 0.00034 0.00000 -0.01450 -0.01408 -1.00887 D14 3.09972 0.00122 0.00000 0.02903 0.02912 3.12884 D15 1.16519 -0.00084 0.00000 -0.03520 -0.03553 1.12967 D16 -1.02348 0.00004 0.00000 0.00833 0.00767 -1.01581 D17 -2.76884 -0.00171 0.00000 -0.08909 -0.08863 -2.85747 D18 0.52389 -0.00567 0.00000 -0.21816 -0.21816 0.30573 D19 -0.92568 -0.00040 0.00000 -0.01346 -0.01396 -0.93964 D20 2.36705 -0.00436 0.00000 -0.14253 -0.14349 2.22356 D21 -1.40658 -0.00038 0.00000 -0.02584 -0.02541 -1.43199 D22 1.88616 -0.00434 0.00000 -0.15490 -0.15494 1.73122 D23 0.75824 -0.00389 0.00000 -0.10996 -0.10973 0.64851 D24 -2.23221 -0.00785 0.00000 -0.23903 -0.23926 -2.47148 D25 2.96135 -0.00159 0.00000 -0.10488 -0.10447 2.85688 D26 0.74044 -0.00085 0.00000 -0.06369 -0.06471 0.67574 D27 0.82657 -0.00103 0.00000 -0.09734 -0.09718 0.72939 D28 -1.39434 -0.00029 0.00000 -0.05615 -0.05741 -1.45175 D29 0.14600 -0.00148 0.00000 0.03915 0.04015 0.18615 D30 0.11170 -0.00038 0.00000 0.08279 0.08268 0.19438 D31 2.03322 -0.00345 0.00000 -0.02960 -0.02860 2.00463 D32 -1.54107 -0.00180 0.00000 -0.00936 -0.00870 -1.54977 D33 0.30691 -0.00105 0.00000 0.06800 0.06764 0.37455 D34 0.27262 0.00005 0.00000 0.11164 0.11017 0.38279 D35 2.19414 -0.00302 0.00000 -0.00075 -0.00111 2.19303 D36 -1.38016 -0.00138 0.00000 0.01949 0.01879 -1.36136 D37 -1.83205 0.00203 0.00000 0.13078 0.13113 -1.70092 D38 -1.86634 0.00314 0.00000 0.17441 0.17366 -1.69269 D39 0.05517 0.00006 0.00000 0.06203 0.06238 0.11755 D40 2.76407 0.00171 0.00000 0.08226 0.08228 2.84635 D41 1.75248 0.00012 0.00000 0.10571 0.10618 1.85866 D42 1.71818 0.00122 0.00000 0.14935 0.14871 1.86690 D43 -2.64348 -0.00185 0.00000 0.03696 0.03743 -2.60605 D44 0.06541 -0.00021 0.00000 0.05720 0.05734 0.12275 Item Value Threshold Converged? Maximum Force 0.015964 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.315195 0.001800 NO RMS Displacement 0.067827 0.001200 NO Predicted change in Energy=-1.271405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.218177 0.873384 0.080479 2 6 0 0.060551 0.569438 -0.327724 3 6 0 -0.971126 3.224021 -0.418821 4 6 0 -1.712842 2.156427 0.034071 5 1 0 -1.782290 0.139851 0.680995 6 1 0 -2.754619 2.306230 0.359935 7 1 0 -1.320614 4.241414 -0.177790 8 1 0 0.528212 -0.382286 -0.035825 9 6 0 0.812375 3.133165 0.770564 10 1 0 1.378612 3.797923 0.105363 11 1 0 0.200889 3.641379 1.534090 12 6 0 1.209518 1.830666 0.964205 13 1 0 2.161421 1.474691 0.540784 14 1 0 0.831714 1.250144 1.815094 15 1 0 0.487907 1.014303 -1.240360 16 1 0 -0.267880 3.139317 -1.260412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376285 0.000000 3 C 2.415746 2.849469 0.000000 4 C 1.375881 2.407147 1.376594 0.000000 5 H 1.103138 2.144323 3.373379 2.118942 0.000000 6 H 2.119386 3.378536 2.151662 1.101784 2.396185 7 H 3.379470 3.926004 1.102418 2.132110 4.215859 8 H 2.154091 1.099859 3.924303 3.387075 2.474848 9 C 3.115441 2.888629 2.145639 2.805916 3.962353 10 H 3.911121 3.513967 2.474955 3.500954 4.868690 11 H 3.433443 3.594839 2.315527 2.849123 4.113571 12 C 2.755189 2.140070 2.934179 3.084065 3.448185 13 H 3.463400 2.446926 3.714007 3.966288 4.165851 14 H 2.711622 2.376914 3.483791 3.235453 3.058095 15 H 2.162220 1.101564 2.772465 2.787817 3.100010 16 H 2.799197 2.753553 1.100002 2.174781 3.880630 6 7 8 9 10 6 H 0.000000 7 H 2.467885 0.000000 8 H 4.261657 4.981657 0.000000 9 C 3.684547 2.584034 3.617929 0.000000 10 H 4.401540 2.750033 4.268168 1.097734 0.000000 11 H 3.449100 2.367603 4.331472 1.102347 1.858171 12 C 4.038030 3.676605 2.522181 1.375399 2.153207 13 H 4.989150 4.505072 2.539334 2.150177 2.489937 14 H 4.011806 4.189486 2.486532 2.153413 3.116642 15 H 3.839791 3.848902 1.844719 2.939162 3.217587 16 H 3.082763 1.869475 3.812488 2.300403 2.238312 11 12 13 14 15 11 H 0.000000 12 C 2.149601 0.000000 13 H 3.086240 1.100965 0.000000 14 H 2.488957 1.097158 1.855373 0.000000 15 H 3.831642 2.459121 2.486982 3.083768 0.000000 16 H 2.877682 2.973919 3.452071 3.773171 2.255505 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 -1.246440 -0.761541 0.236814 2 6 0 -0.301833 -1.419754 -0.517264 3 6 0 -0.464580 1.423817 -0.433063 4 6 0 -1.322209 0.611747 0.274061 5 1 0 -1.798591 -1.315531 1.014720 6 1 0 -2.123215 1.055126 0.887030 7 1 0 -0.402917 2.487857 -0.151388 8 1 0 -0.077463 -2.479969 -0.329406 9 6 0 1.478683 0.747044 0.174780 10 1 0 1.992734 1.237691 -0.661903 11 1 0 1.305993 1.382821 1.058599 12 6 0 1.504277 -0.621657 0.307910 13 1 0 2.132699 -1.230003 -0.360764 14 1 0 1.241712 -1.097041 1.261232 15 1 0 -0.053664 -1.085861 -1.537249 16 1 0 -0.104681 1.166982 -1.440294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4496571 3.7496803 2.3846819 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8721813263 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.117442987272 A.U. after 15 cycles Convg = 0.3283D-08 -V/T = 1.0055 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 0.010367529 -0.020565536 0.009958559 2 6 0.007915201 -0.006437815 -0.005451395 3 6 0.000481211 0.006809086 -0.001682101 4 6 -0.016729098 0.016967160 -0.014306593 5 1 -0.000751072 -0.002743838 -0.001389044 6 1 0.001575354 0.004547715 0.009073851 7 1 0.000775465 -0.000488440 -0.004343854 8 1 -0.001886346 -0.001574348 -0.001227527 9 6 -0.002829991 0.002019540 0.008631574 10 1 0.000102824 0.000144851 -0.001023884 11 1 0.001525345 0.000024256 0.000198311 12 6 0.000212887 -0.001042510 -0.003204643 13 1 -0.002707583 -0.001459069 -0.002666759 14 1 0.000919654 0.000637856 0.003294066 15 1 0.001447623 0.004068987 0.003823862 16 1 -0.000419003 -0.000907895 0.000315577 ------------------------------------------------------------------- Cartesian Forces: Max 0.020565536 RMS 0.006279141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027703423 RMS 0.003262658 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06307 -0.00041 0.00426 0.00547 0.00678 Eigenvalues --- 0.00984 0.01068 0.01334 0.01716 0.01979 Eigenvalues --- 0.02211 0.02528 0.02775 0.02871 0.03339 Eigenvalues --- 0.03609 0.03876 0.04568 0.05850 0.06315 Eigenvalues --- 0.06455 0.06751 0.07032 0.07619 0.08152 Eigenvalues --- 0.08703 0.09920 0.14524 0.27275 0.27658 Eigenvalues --- 0.29773 0.31226 0.32969 0.33192 0.33300 Eigenvalues --- 0.34721 0.35272 0.37899 0.39959 0.46857 Eigenvalues --- 0.52906 0.95255 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D24 1 0.48198 0.48140 0.20321 0.18854 -0.18497 D41 D43 D40 D32 R11 1 -0.16818 -0.16508 0.16189 0.16102 0.15532 RFO step: Lambda0=1.044911881D-04 Lambda=-9.67033149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.06834872 RMS(Int)= 0.00328212 Iteration 2 RMS(Cart)= 0.00321106 RMS(Int)= 0.00122674 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00122673 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60080 0.00439 0.00000 0.02119 0.02106 2.62186 R2 2.60004 0.02770 0.00000 0.05168 0.05164 2.65168 R3 2.08463 0.00145 0.00000 -0.00254 -0.00254 2.08209 R4 2.07843 -0.00127 0.00000 0.00038 0.00101 2.07944 R5 4.04415 -0.00229 0.00000 -0.12356 -0.12315 3.92100 R6 4.49172 -0.00028 0.00000 0.04763 0.04664 4.53836 R7 2.08165 -0.00096 0.00000 -0.00226 -0.00226 2.07940 R8 2.60139 0.00349 0.00000 0.00061 0.00076 2.60215 R9 2.08327 -0.00230 0.00000 0.00534 0.00627 2.08953 R10 4.05467 0.00275 0.00000 0.05288 0.05112 4.10579 R11 4.37571 0.00019 0.00000 0.06144 0.06132 4.43703 R12 2.07870 -0.00044 0.00000 0.00261 0.00261 2.08131 R13 2.08207 0.00181 0.00000 0.00012 0.00012 2.08218 R14 4.88312 0.00155 0.00000 0.03383 0.03384 4.91695 R15 4.76623 0.00186 0.00000 -0.01983 -0.01942 4.74681 R16 2.07442 0.00076 0.00000 0.00448 0.00448 2.07890 R17 2.08313 -0.00100 0.00000 -0.00497 -0.00342 2.07971 R18 2.59913 0.00479 0.00000 0.00679 0.00670 2.60583 R19 2.08052 -0.00084 0.00000 -0.00009 -0.00009 2.08043 R20 2.07333 0.00255 0.00000 0.00726 0.00846 2.08179 A1 2.12938 -0.00094 0.00000 -0.00657 -0.00681 2.12256 A2 2.08258 -0.00139 0.00000 -0.03058 -0.03108 2.05150 A3 2.04271 0.00242 0.00000 0.04567 0.04557 2.08828 A4 2.10301 -0.00246 0.00000 -0.02280 -0.02288 2.08013 A5 1.76157 -0.00152 0.00000 0.00652 0.00382 1.76539 A6 1.54160 -0.00197 0.00000 -0.02402 -0.02416 1.51744 A7 2.11413 0.00150 0.00000 -0.00042 -0.00014 2.11399 A8 1.44103 0.00146 0.00000 0.07686 0.07751 1.51855 A9 1.98709 0.00155 0.00000 0.02239 0.02261 2.00970 A10 1.62468 -0.00224 0.00000 -0.05534 -0.05388 1.57080 A11 2.06346 0.00143 0.00000 0.01892 0.01821 2.08168 A12 1.80560 -0.00191 0.00000 -0.00486 -0.00572 1.79989 A13 1.70624 -0.00189 0.00000 0.03619 0.03485 1.74109 A14 2.13703 -0.00020 0.00000 0.03860 0.03915 2.17618 A15 1.37935 0.00095 0.00000 -0.02489 -0.02368 1.35567 A16 2.02753 -0.00106 0.00000 -0.05321 -0.05311 1.97442 A17 1.46000 0.00105 0.00000 -0.00174 -0.00148 1.45852 A18 1.91299 0.00085 0.00000 -0.03350 -0.03559 1.87740 A19 2.14193 -0.00248 0.00000 -0.02668 -0.02703 2.11490 A20 2.04514 0.00413 0.00000 0.06855 0.06666 2.11181 A21 2.09592 -0.00158 0.00000 -0.04026 -0.04159 2.05433 A22 1.63806 -0.00076 0.00000 -0.00138 -0.00034 1.63772 A23 1.93709 0.00243 0.00000 -0.02167 -0.02390 1.91319 A24 1.51444 -0.00101 0.00000 0.02458 0.02556 1.53999 A25 1.15774 0.00002 0.00000 -0.01158 -0.01054 1.14720 A26 2.34084 0.00227 0.00000 -0.03052 -0.03285 2.30799 A27 2.01160 0.00027 0.00000 -0.00573 -0.00625 2.00536 A28 2.10580 -0.00180 0.00000 -0.00738 -0.00797 2.09784 A29 2.09353 0.00128 0.00000 0.01952 0.02080 2.11433 A30 1.89451 0.00261 0.00000 0.00901 0.00721 1.90172 A31 1.61228 -0.00267 0.00000 -0.04981 -0.04913 1.56315 A32 2.34210 0.00198 0.00000 0.00731 0.00241 2.34451 A33 1.36676 -0.00151 0.00000 -0.07107 -0.07017 1.29659 A34 1.31836 0.00003 0.00000 0.10357 0.10359 1.42195 A35 2.09636 -0.00061 0.00000 -0.00407 -0.00446 2.09190 A36 2.10694 0.00030 0.00000 -0.01015 -0.01002 2.09692 A37 2.00966 0.00016 0.00000 -0.00192 -0.00258 2.00708 A38 3.65573 -0.00047 0.00000 -0.02444 -0.02430 3.63144 A39 2.18097 -0.00276 0.00000 -0.08146 -0.08273 2.09824 D1 2.84973 0.00086 0.00000 0.04619 0.04402 2.89375 D2 1.01871 -0.00044 0.00000 -0.01334 -0.01405 1.00465 D3 1.44716 0.00003 0.00000 -0.03205 -0.03435 1.41280 D4 -0.73381 0.00279 0.00000 0.04941 0.04838 -0.68544 D5 -0.02995 0.00011 0.00000 0.00113 0.00092 -0.02903 D6 -1.86097 -0.00120 0.00000 -0.05840 -0.05716 -1.91813 D7 -1.43252 -0.00072 0.00000 -0.07711 -0.07745 -1.50998 D8 2.66969 0.00204 0.00000 0.00435 0.00528 2.67497 D9 -0.00156 0.00032 0.00000 0.08048 0.07946 0.07790 D10 3.11901 0.00386 0.00000 0.16881 0.17247 -2.99170 D11 2.88378 0.00053 0.00000 0.11391 0.11240 2.99617 D12 -0.27883 0.00406 0.00000 0.20225 0.20541 -0.07343 D13 -1.00887 -0.00157 0.00000 -0.09816 -0.09908 -1.10795 D14 3.12884 -0.00045 0.00000 -0.07488 -0.07569 3.05315 D15 1.12967 -0.00089 0.00000 -0.11196 -0.11197 1.01770 D16 -1.01581 0.00022 0.00000 -0.08868 -0.08857 -1.10438 D17 -2.85747 0.00139 0.00000 -0.01680 -0.01589 -2.87336 D18 0.30573 -0.00232 0.00000 -0.10888 -0.10719 0.19854 D19 -0.93964 0.00104 0.00000 -0.02388 -0.02314 -0.96279 D20 2.22356 -0.00266 0.00000 -0.11597 -0.11445 2.10911 D21 -1.43199 0.00156 0.00000 -0.02505 -0.02309 -1.45507 D22 1.73122 -0.00214 0.00000 -0.11714 -0.11439 1.61682 D23 0.64851 0.00103 0.00000 -0.01943 -0.01903 0.62948 D24 -2.47148 -0.00267 0.00000 -0.11152 -0.11033 -2.58181 D25 2.85688 0.00032 0.00000 -0.07822 -0.07721 2.77967 D26 0.67574 0.00189 0.00000 -0.06159 -0.06012 0.61562 D27 0.72939 0.00034 0.00000 -0.11746 -0.11702 0.61237 D28 -1.45175 0.00190 0.00000 -0.10083 -0.09993 -1.55168 D29 0.18615 0.00095 0.00000 0.10672 0.10712 0.29326 D30 0.19438 0.00058 0.00000 0.16233 0.16329 0.35767 D31 2.00463 -0.00092 0.00000 0.04827 0.04844 2.05307 D32 -1.54977 -0.00132 0.00000 0.00258 0.00292 -1.54685 D33 0.37455 -0.00050 0.00000 0.12697 0.12589 0.50044 D34 0.38279 -0.00087 0.00000 0.18258 0.18206 0.56485 D35 2.19303 -0.00237 0.00000 0.06852 0.06722 2.26025 D36 -1.36136 -0.00278 0.00000 0.02283 0.02169 -1.33967 D37 -1.70092 0.00120 0.00000 0.12918 0.12962 -1.57130 D38 -1.69269 0.00082 0.00000 0.18479 0.18579 -1.50690 D39 0.11755 -0.00068 0.00000 0.07073 0.07095 0.18850 D40 2.84635 -0.00108 0.00000 0.02503 0.02542 2.87177 D41 1.85866 0.00183 0.00000 0.11280 0.11236 1.97102 D42 1.86690 0.00146 0.00000 0.16842 0.16853 2.03542 D43 -2.60605 -0.00004 0.00000 0.05436 0.05368 -2.55236 D44 0.12275 -0.00044 0.00000 0.00866 0.00816 0.13090 Item Value Threshold Converged? Maximum Force 0.027703 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.254900 0.001800 NO RMS Displacement 0.068092 0.001200 NO Predicted change in Energy=-5.524362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.204864 0.848368 0.063521 2 6 0 0.102839 0.594201 -0.324129 3 6 0 -1.005803 3.212120 -0.424923 4 6 0 -1.735195 2.147472 0.055324 5 1 0 -1.750424 0.040160 0.576471 6 1 0 -2.723005 2.359920 0.494823 7 1 0 -1.333197 4.241758 -0.189752 8 1 0 0.553428 -0.380845 -0.085144 9 6 0 0.823067 3.124952 0.744785 10 1 0 1.402370 3.715617 0.019693 11 1 0 0.263929 3.718075 1.484209 12 6 0 1.153950 1.808813 0.989302 13 1 0 2.098365 1.399458 0.598759 14 1 0 0.755928 1.294296 1.878373 15 1 0 0.556483 1.122763 -1.175974 16 1 0 -0.314219 3.162943 -1.280688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387429 0.000000 3 C 2.421885 2.844775 0.000000 4 C 1.403207 2.436186 1.376998 0.000000 5 H 1.101795 2.133688 3.408604 2.170850 0.000000 6 H 2.185306 3.431302 2.126254 1.101845 2.516717 7 H 3.405248 3.922362 1.105734 2.146555 4.291224 8 H 2.150502 1.100391 3.931418 3.413197 2.433663 9 C 3.124014 2.840071 2.172690 2.824098 4.020837 10 H 3.875656 3.398563 2.500098 3.507800 4.874330 11 H 3.522915 3.613118 2.347977 2.916333 4.290532 12 C 2.709895 2.074901 2.938339 3.055186 3.425485 13 H 3.391387 2.341428 3.737583 3.943479 4.081833 14 H 2.708735 2.401597 3.476624 3.202672 3.090243 15 H 2.171172 1.100369 2.714817 2.796053 3.092720 16 H 2.820887 2.772612 1.101381 2.198927 3.906852 6 7 8 9 10 6 H 0.000000 7 H 2.437524 0.000000 8 H 4.310820 4.993872 0.000000 9 C 3.636259 2.601939 3.612769 0.000000 10 H 4.368338 2.793567 4.184817 1.100107 0.000000 11 H 3.427133 2.372171 4.398616 1.100536 1.854955 12 C 3.947025 3.673593 2.511904 1.378946 2.153545 13 H 4.917204 4.525045 2.454390 2.150590 2.486830 14 H 3.892652 4.162825 2.588919 2.154259 3.120156 15 H 3.882932 3.777785 1.857622 2.787318 2.977925 16 H 3.098311 1.841819 3.839345 2.323231 2.223312 11 12 13 14 15 11 H 0.000000 12 C 2.163874 0.000000 13 H 3.086286 1.100916 0.000000 14 H 2.504423 1.101634 1.857581 0.000000 15 H 3.727976 2.348628 2.367200 3.065654 0.000000 16 H 2.878729 3.023581 3.530264 3.823182 2.220681 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 -1.189604 -0.862020 0.209799 2 6 0 -0.158166 -1.416678 -0.534144 3 6 0 -0.582655 1.394235 -0.427736 4 6 0 -1.369485 0.526896 0.296657 5 1 0 -1.735186 -1.526436 0.898889 6 1 0 -2.099995 0.961744 0.997601 7 1 0 -0.567380 2.465882 -0.155734 8 1 0 0.094749 -2.478225 -0.392679 9 6 0 1.434335 0.832419 0.152520 10 1 0 1.895567 1.283436 -0.738594 11 1 0 1.280742 1.523748 0.994928 12 6 0 1.496268 -0.530781 0.350870 13 1 0 2.153912 -1.147270 -0.281159 14 1 0 1.269668 -0.956583 1.341295 15 1 0 0.134286 -0.991822 -1.506142 16 1 0 -0.210529 1.201106 -1.446198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4197593 3.7822351 2.4006151 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8728791894 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114999214940 A.U. after 14 cycles Convg = 0.6704D-08 -V/T = 1.0054 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 0.002551648 0.005167095 0.004462963 2 6 -0.004686527 0.001027827 -0.001279648 3 6 0.005311250 0.011018008 -0.000294289 4 6 0.003176120 -0.007430928 -0.009419742 5 1 -0.002891983 0.002044546 0.000391393 6 1 0.001748555 -0.004158739 0.004699695 7 1 -0.000734183 -0.003177232 -0.002211303 8 1 -0.000638372 -0.000462068 -0.001917496 9 6 -0.004131000 0.002541907 0.003026891 10 1 -0.000425930 -0.000557394 0.000311516 11 1 0.000498337 -0.001394121 0.000305734 12 6 0.000713602 -0.001365118 0.001559205 13 1 0.000126015 -0.000459428 -0.000914831 14 1 0.001341396 0.001422390 0.000555329 15 1 -0.000005443 0.000641404 -0.000185832 16 1 -0.001953487 -0.004858147 0.000910415 ------------------------------------------------------------------- Cartesian Forces: Max 0.011018008 RMS 0.003325182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009620177 RMS 0.001703346 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06288 -0.00462 0.00440 0.00540 0.00629 Eigenvalues --- 0.00992 0.01220 0.01349 0.01816 0.01997 Eigenvalues --- 0.02228 0.02537 0.02764 0.02882 0.03324 Eigenvalues --- 0.03592 0.04218 0.04499 0.05809 0.06179 Eigenvalues --- 0.06436 0.06773 0.06925 0.07470 0.08135 Eigenvalues --- 0.08546 0.09872 0.14508 0.27211 0.27648 Eigenvalues --- 0.29992 0.31331 0.32951 0.33187 0.33273 Eigenvalues --- 0.34581 0.35599 0.37913 0.40189 0.46881 Eigenvalues --- 0.52815 0.95113 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D24 1 0.48144 0.47671 0.20285 0.18901 -0.18507 D41 D43 D40 D32 R11 1 -0.17199 -0.16820 0.16100 0.15895 0.15886 RFO step: Lambda0=1.977720351D-06 Lambda=-6.76231433D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.05121843 RMS(Int)= 0.00279519 Iteration 2 RMS(Cart)= 0.00267107 RMS(Int)= 0.00092937 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00092934 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62186 -0.00390 0.00000 -0.00975 -0.00996 2.61190 R2 2.65168 -0.00962 0.00000 -0.01691 -0.01643 2.63525 R3 2.08209 0.00011 0.00000 -0.00213 -0.00213 2.07996 R4 2.07944 -0.00032 0.00000 0.00429 0.00538 2.08482 R5 3.92100 0.00082 0.00000 -0.07902 -0.08053 3.84046 R6 4.53836 0.00088 0.00000 0.03612 0.03536 4.57372 R7 2.07940 0.00045 0.00000 0.00544 0.00544 2.08483 R8 2.60215 0.00180 0.00000 0.00206 0.00264 2.60479 R9 2.08953 -0.00252 0.00000 -0.01844 -0.01843 2.07110 R10 4.10579 -0.00127 0.00000 0.02012 0.02078 4.12656 R11 4.43703 0.00021 0.00000 0.01755 0.01809 4.45512 R12 2.08131 -0.00172 0.00000 -0.00118 -0.00118 2.08013 R13 2.08218 -0.00049 0.00000 0.00253 0.00253 2.08471 R14 4.91695 -0.00016 0.00000 0.05564 0.05578 4.97274 R15 4.74681 0.00056 0.00000 -0.02000 -0.02022 4.72659 R16 2.07890 -0.00073 0.00000 -0.00045 -0.00045 2.07845 R17 2.07971 -0.00129 0.00000 -0.01017 -0.01060 2.06911 R18 2.60583 0.00058 0.00000 -0.00157 -0.00197 2.60387 R19 2.08043 0.00060 0.00000 0.00423 0.00423 2.08466 R20 2.08179 -0.00148 0.00000 0.00468 0.00560 2.08739 A1 2.12256 0.00005 0.00000 -0.02566 -0.02619 2.09638 A2 2.05150 0.00354 0.00000 0.07839 0.07868 2.13018 A3 2.08828 -0.00334 0.00000 -0.04452 -0.04510 2.04318 A4 2.08013 0.00054 0.00000 0.02517 0.02597 2.10610 A5 1.76539 -0.00069 0.00000 -0.02326 -0.02442 1.74098 A6 1.51744 -0.00050 0.00000 -0.04240 -0.04222 1.47522 A7 2.11399 -0.00009 0.00000 -0.01292 -0.01311 2.10088 A8 1.51855 0.00049 0.00000 0.06445 0.06505 1.58360 A9 2.00970 -0.00051 0.00000 -0.02022 -0.02072 1.98898 A10 1.57080 0.00083 0.00000 0.01183 0.01182 1.58262 A11 2.08168 0.00031 0.00000 0.04166 0.04213 2.12380 A12 1.79989 -0.00215 0.00000 -0.05639 -0.05713 1.74276 A13 1.74109 -0.00128 0.00000 -0.02891 -0.02984 1.71125 A14 2.17618 -0.00336 0.00000 -0.07045 -0.07138 2.10480 A15 1.35567 0.00128 0.00000 0.02811 0.02820 1.38387 A16 1.97442 0.00278 0.00000 0.03586 0.03603 2.01045 A17 1.45852 0.00182 0.00000 0.00762 0.00594 1.46446 A18 1.87740 0.00197 0.00000 0.01048 0.00848 1.88588 A19 2.11490 0.00300 0.00000 0.04165 0.04222 2.15711 A20 2.11181 -0.00649 0.00000 -0.14224 -0.14245 1.96935 A21 2.05433 0.00343 0.00000 0.09842 0.09763 2.15196 A22 1.63772 -0.00060 0.00000 -0.00068 -0.00045 1.63727 A23 1.91319 -0.00018 0.00000 0.00576 0.00528 1.91846 A24 1.53999 0.00022 0.00000 0.00874 0.00899 1.54899 A25 1.14720 0.00110 0.00000 0.00838 0.00837 1.15557 A26 2.30799 -0.00099 0.00000 -0.00781 -0.00836 2.29963 A27 2.00536 0.00033 0.00000 0.00882 0.00875 2.01411 A28 2.09784 0.00004 0.00000 -0.00129 -0.00122 2.09661 A29 2.11433 -0.00041 0.00000 -0.00976 -0.00968 2.10465 A30 1.90172 -0.00082 0.00000 -0.00891 -0.00983 1.89189 A31 1.56315 0.00038 0.00000 -0.01121 -0.01150 1.55164 A32 2.34451 -0.00097 0.00000 -0.01474 -0.01871 2.32580 A33 1.29659 0.00023 0.00000 -0.04665 -0.04580 1.25079 A34 1.42195 0.00077 0.00000 0.08776 0.08860 1.51054 A35 2.09190 0.00003 0.00000 0.00196 0.00186 2.09376 A36 2.09692 -0.00010 0.00000 -0.00682 -0.00644 2.09049 A37 2.00708 0.00008 0.00000 -0.01200 -0.01295 1.99413 A38 3.63144 -0.00059 0.00000 -0.05532 -0.05533 3.57610 A39 2.09824 0.00007 0.00000 -0.02195 -0.02272 2.07552 D1 2.89375 0.00150 0.00000 0.06237 0.06205 2.95580 D2 1.00465 0.00174 0.00000 0.03278 0.03240 1.03705 D3 1.41280 0.00127 0.00000 0.01484 0.01411 1.42691 D4 -0.68544 0.00120 0.00000 0.03680 0.03683 -0.64861 D5 -0.02903 0.00057 0.00000 0.02497 0.02394 -0.00509 D6 -1.91813 0.00081 0.00000 -0.00462 -0.00570 -1.92383 D7 -1.50998 0.00035 0.00000 -0.02256 -0.02400 -1.53397 D8 2.67497 0.00028 0.00000 -0.00061 -0.00128 2.67369 D9 0.07790 -0.00098 0.00000 0.02225 0.02321 0.10111 D10 -2.99170 -0.00013 0.00000 0.05465 0.05294 -2.93876 D11 2.99617 0.00081 0.00000 0.07548 0.07462 3.07079 D12 -0.07343 0.00167 0.00000 0.10789 0.10435 0.03092 D13 -1.10795 -0.00019 0.00000 -0.07606 -0.07589 -1.18384 D14 3.05315 -0.00020 0.00000 -0.07190 -0.07154 2.98161 D15 1.01770 -0.00017 0.00000 -0.08942 -0.08964 0.92806 D16 -1.10438 -0.00018 0.00000 -0.08526 -0.08529 -1.18967 D17 -2.87336 -0.00074 0.00000 -0.01985 -0.01893 -2.89229 D18 0.19854 -0.00197 0.00000 -0.06079 -0.06144 0.13710 D19 -0.96279 -0.00032 0.00000 -0.00522 -0.00630 -0.96909 D20 2.10911 -0.00155 0.00000 -0.04616 -0.04881 2.06030 D21 -1.45507 0.00006 0.00000 0.00049 -0.00011 -1.45519 D22 1.61682 -0.00116 0.00000 -0.04045 -0.04262 1.57420 D23 0.62948 -0.00040 0.00000 -0.05255 -0.05023 0.57925 D24 -2.58181 -0.00162 0.00000 -0.09349 -0.09274 -2.67455 D25 2.77967 -0.00163 0.00000 -0.05244 -0.05220 2.72747 D26 0.61562 -0.00133 0.00000 -0.05254 -0.05233 0.56329 D27 0.61237 0.00150 0.00000 0.01959 0.01954 0.63192 D28 -1.55168 0.00180 0.00000 0.01949 0.01942 -1.53226 D29 0.29326 -0.00095 0.00000 0.05984 0.06074 0.35401 D30 0.35767 -0.00071 0.00000 0.12225 0.12169 0.47936 D31 2.05307 -0.00100 0.00000 0.04104 0.04099 2.09406 D32 -1.54685 -0.00097 0.00000 -0.00376 -0.00366 -1.55051 D33 0.50044 -0.00078 0.00000 0.06206 0.06285 0.56329 D34 0.56485 -0.00054 0.00000 0.12446 0.12379 0.68864 D35 2.26025 -0.00083 0.00000 0.04326 0.04309 2.30334 D36 -1.33967 -0.00080 0.00000 -0.00155 -0.00156 -1.34123 D37 -1.57130 -0.00008 0.00000 0.05730 0.05821 -1.51309 D38 -1.50690 0.00016 0.00000 0.11971 0.11916 -1.38774 D39 0.18850 -0.00013 0.00000 0.03850 0.03846 0.22696 D40 2.87177 -0.00010 0.00000 -0.00630 -0.00619 2.86558 D41 1.97102 -0.00005 0.00000 0.06183 0.06245 2.03347 D42 2.03542 0.00019 0.00000 0.12424 0.12340 2.15882 D43 -2.55236 -0.00010 0.00000 0.04303 0.04270 -2.50966 D44 0.13090 -0.00007 0.00000 -0.00177 -0.00195 0.12895 Item Value Threshold Converged? Maximum Force 0.009620 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.231513 0.001800 NO RMS Displacement 0.051663 0.001200 NO Predicted change in Energy=-3.542445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181570 0.858959 0.074368 2 6 0 0.119633 0.626023 -0.329332 3 6 0 -1.015573 3.241494 -0.443006 4 6 0 -1.696235 2.154975 0.063100 5 1 0 -1.788116 0.083494 0.566534 6 1 0 -2.660304 2.237409 0.592992 7 1 0 -1.335685 4.268955 -0.235579 8 1 0 0.593388 -0.356217 -0.162315 9 6 0 0.820989 3.111937 0.731187 10 1 0 1.419436 3.664320 -0.008033 11 1 0 0.287191 3.730530 1.460067 12 6 0 1.109126 1.793251 1.008079 13 1 0 2.057987 1.351646 0.659364 14 1 0 0.695401 1.320427 1.916596 15 1 0 0.553986 1.196123 -1.168066 16 1 0 -0.336004 3.126742 -1.301308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382158 0.000000 3 C 2.443708 2.853472 0.000000 4 C 1.394512 2.406049 1.378394 0.000000 5 H 1.100668 2.176332 3.404256 2.133757 0.000000 6 H 2.087043 3.342947 2.187835 1.103182 2.323953 7 H 3.427520 3.923989 1.095981 2.165206 4.285576 8 H 2.164058 1.103239 3.951085 3.405770 2.529057 9 C 3.085056 2.792198 2.183684 2.774623 4.000751 10 H 3.826497 3.320236 2.509433 3.462743 4.841573 11 H 3.510462 3.587198 2.357549 2.892727 4.290241 12 C 2.644241 2.032286 2.952525 2.982261 3.392969 13 H 3.328617 2.293745 3.772733 3.885234 4.050844 14 H 2.670164 2.420310 3.490795 3.138763 3.085535 15 H 2.160898 1.103246 2.678203 2.738368 3.119651 16 H 2.783938 2.721385 1.100756 2.157816 3.854714 6 7 8 9 10 6 H 0.000000 7 H 2.562875 0.000000 8 H 4.228936 5.011877 0.000000 9 C 3.592117 2.631458 3.588627 0.000000 10 H 4.363667 2.829850 4.107418 1.099869 0.000000 11 H 3.415986 2.408079 4.407651 1.094926 1.855176 12 C 3.818138 3.694983 2.501204 1.377906 2.151668 13 H 4.801172 4.563838 2.395205 2.152660 2.490306 14 H 3.722034 4.177437 2.672717 2.151853 3.118053 15 H 3.810153 3.725948 1.850094 2.710867 2.861237 16 H 3.127564 1.854667 3.780487 2.338780 2.245689 11 12 13 14 15 11 H 0.000000 12 C 2.152422 0.000000 13 H 3.071796 1.103156 0.000000 14 H 2.486694 1.104597 1.854252 0.000000 15 H 3.660804 2.323865 2.371857 3.090403 0.000000 16 H 2.894499 3.033129 3.567407 3.831641 2.130053 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 -1.111659 -0.932512 0.208499 2 6 0 -0.060168 -1.393856 -0.560846 3 6 0 -0.678967 1.388283 -0.422686 4 6 0 -1.359847 0.436310 0.305408 5 1 0 -1.670716 -1.592297 0.889388 6 1 0 -2.085206 0.684806 1.098576 7 1 0 -0.727769 2.452750 -0.166362 8 1 0 0.254359 -2.450021 -0.508655 9 6 0 1.371565 0.897011 0.145156 10 1 0 1.807255 1.344192 -0.760335 11 1 0 1.206843 1.588582 0.977899 12 6 0 1.484535 -0.457628 0.370581 13 1 0 2.185205 -1.059924 -0.232125 14 1 0 1.287543 -0.864301 1.378522 15 1 0 0.195072 -0.896859 -1.512159 16 1 0 -0.325346 1.167430 -1.441430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4150622 3.8739217 2.4566416 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3854749345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115478412198 A.U. after 14 cycles Convg = 0.5603D-08 -V/T = 1.0054 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 -0.000144892 0.003134082 -0.001490540 2 6 0.007077482 -0.004517743 -0.001175956 3 6 0.008541028 -0.004918509 0.003698697 4 6 -0.010614006 -0.002865540 -0.000957755 5 1 0.003246027 -0.002478792 0.000538646 6 1 0.000018675 0.010022817 0.000490329 7 1 -0.002298102 -0.000222926 -0.000398688 8 1 -0.002565605 0.001018627 -0.000257559 9 6 -0.005591680 0.007846372 -0.001440015 10 1 -0.000540285 -0.000172073 0.000361894 11 1 -0.001316153 0.001637981 0.002231108 12 6 0.003964768 -0.010708880 0.001823748 13 1 0.000868175 0.000894481 0.000131154 14 1 0.001079328 0.001558121 -0.001215978 15 1 -0.000478281 -0.000663905 -0.001101846 16 1 -0.001246478 0.000435889 -0.001237238 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708880 RMS 0.003812475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012390814 RMS 0.002261920 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06274 -0.00909 0.00418 0.00464 0.00623 Eigenvalues --- 0.01154 0.01277 0.01348 0.01866 0.02019 Eigenvalues --- 0.02303 0.02543 0.02776 0.02891 0.03518 Eigenvalues --- 0.03568 0.04448 0.05680 0.06081 0.06415 Eigenvalues --- 0.06577 0.06840 0.07388 0.07741 0.08098 Eigenvalues --- 0.08504 0.09864 0.14646 0.27166 0.27568 Eigenvalues --- 0.29974 0.31507 0.32784 0.33161 0.33223 Eigenvalues --- 0.34407 0.35855 0.38026 0.40376 0.47091 Eigenvalues --- 0.52558 0.95242 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R15 D41 1 0.48501 0.47076 0.19978 0.19227 -0.18003 D24 D43 D40 R11 D32 1 -0.17383 -0.17372 0.16021 0.15816 0.15638 RFO step: Lambda0=5.627918153D-05 Lambda=-9.99323843D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.05844576 RMS(Int)= 0.00353934 Iteration 2 RMS(Cart)= 0.00328008 RMS(Int)= 0.00135942 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00135941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61190 0.00545 0.00000 0.00835 0.00865 2.62055 R2 2.63525 0.00658 0.00000 0.00170 0.00224 2.63748 R3 2.07996 0.00020 0.00000 0.00114 0.00114 2.08110 R4 2.08482 -0.00159 0.00000 -0.00015 0.00095 2.08577 R5 3.84046 0.00014 0.00000 0.00723 0.00674 3.84720 R6 4.57372 0.00077 0.00000 0.07585 0.07519 4.64891 R7 2.08483 0.00031 0.00000 0.00693 0.00693 2.09176 R8 2.60479 -0.00193 0.00000 0.01054 0.01081 2.61560 R9 2.07110 0.00065 0.00000 0.00694 0.00778 2.07889 R10 4.12656 -0.00151 0.00000 -0.02224 -0.02424 4.10232 R11 4.45512 0.00011 0.00000 0.01718 0.01765 4.47277 R12 2.08013 0.00015 0.00000 -0.00037 -0.00037 2.07976 R13 2.08471 0.00097 0.00000 -0.00058 -0.00058 2.08414 R14 4.97274 -0.00025 0.00000 0.03664 0.03674 5.00948 R15 4.72659 0.00023 0.00000 0.00074 0.00132 4.72791 R16 2.07845 -0.00062 0.00000 -0.00198 -0.00198 2.07647 R17 2.06911 0.00242 0.00000 0.01137 0.01210 2.08121 R18 2.60387 0.00833 0.00000 0.01055 0.00998 2.61385 R19 2.08466 0.00035 0.00000 0.00437 0.00437 2.08903 R20 2.08739 -0.00279 0.00000 -0.01575 -0.01537 2.07202 A1 2.09638 0.00236 0.00000 0.00093 0.00003 2.09640 A2 2.13018 -0.00527 0.00000 -0.04927 -0.04912 2.08106 A3 2.04318 0.00292 0.00000 0.04908 0.04960 2.09278 A4 2.10610 -0.00056 0.00000 0.01904 0.02065 2.12675 A5 1.74098 -0.00123 0.00000 -0.04174 -0.04469 1.69629 A6 1.47522 -0.00027 0.00000 -0.06547 -0.06688 1.40834 A7 2.10088 -0.00044 0.00000 0.00358 0.00465 2.10553 A8 1.58360 0.00017 0.00000 0.04349 0.04415 1.62775 A9 1.98898 0.00066 0.00000 -0.03631 -0.03821 1.95076 A10 1.58262 0.00154 0.00000 0.07919 0.08050 1.66312 A11 2.12380 -0.00346 0.00000 -0.02601 -0.02630 2.09750 A12 1.74276 0.00267 0.00000 0.01115 0.01090 1.75365 A13 1.71125 0.00099 0.00000 0.01137 0.01160 1.72285 A14 2.10480 0.00205 0.00000 0.00874 0.00854 2.11334 A15 1.38387 0.00001 0.00000 0.02430 0.02522 1.40909 A16 2.01045 0.00057 0.00000 0.01242 0.01289 2.02334 A17 1.46446 0.00002 0.00000 -0.02485 -0.02555 1.43891 A18 1.88588 0.00074 0.00000 -0.02481 -0.02556 1.86032 A19 2.15711 -0.00431 0.00000 -0.06073 -0.06171 2.09540 A20 1.96935 0.01239 0.00000 0.15690 0.15541 2.12477 A21 2.15196 -0.00819 0.00000 -0.10168 -0.10122 2.05075 A22 1.63727 -0.00005 0.00000 0.00938 0.01001 1.64727 A23 1.91846 0.00006 0.00000 -0.01795 -0.02039 1.89807 A24 1.54899 0.00013 0.00000 0.01483 0.01540 1.56438 A25 1.15557 0.00024 0.00000 0.01556 0.01664 1.17220 A26 2.29963 0.00023 0.00000 -0.02440 -0.02691 2.27272 A27 2.01411 0.00074 0.00000 -0.00318 -0.00397 2.01014 A28 2.09661 -0.00074 0.00000 0.00205 0.00259 2.09921 A29 2.10465 -0.00003 0.00000 -0.00185 -0.00128 2.10338 A30 1.89189 -0.00112 0.00000 -0.03387 -0.03502 1.85687 A31 1.55164 0.00020 0.00000 0.01944 0.01950 1.57114 A32 2.32580 -0.00131 0.00000 -0.04585 -0.04985 2.27594 A33 1.25079 0.00109 0.00000 -0.01301 -0.01202 1.23876 A34 1.51054 0.00058 0.00000 0.08004 0.08170 1.59225 A35 2.09376 0.00033 0.00000 -0.01096 -0.01158 2.08218 A36 2.09049 -0.00033 0.00000 -0.00195 -0.00077 2.08971 A37 1.99413 -0.00011 0.00000 -0.00015 -0.00095 1.99318 A38 3.57610 -0.00071 0.00000 -0.06189 -0.06223 3.51387 A39 2.07552 0.00059 0.00000 0.03417 0.03354 2.10906 D1 2.95580 0.00067 0.00000 0.02912 0.02666 2.98246 D2 1.03705 0.00095 0.00000 0.05470 0.05403 1.09108 D3 1.42691 0.00057 0.00000 0.01972 0.01868 1.44560 D4 -0.64861 -0.00002 0.00000 -0.01446 -0.01485 -0.66346 D5 -0.00509 0.00029 0.00000 0.01908 0.01823 0.01314 D6 -1.92383 0.00057 0.00000 0.04466 0.04560 -1.87824 D7 -1.53397 0.00019 0.00000 0.00968 0.01025 -1.52372 D8 2.67369 -0.00040 0.00000 -0.02450 -0.02329 2.65040 D9 0.10111 -0.00096 0.00000 -0.00375 -0.00481 0.09630 D10 -2.93876 0.00062 0.00000 0.05977 0.06535 -2.87341 D11 3.07079 -0.00143 0.00000 -0.00392 -0.00633 3.06446 D12 0.03092 0.00016 0.00000 0.05960 0.06383 0.09475 D13 -1.18384 0.00123 0.00000 -0.10111 -0.10209 -1.28593 D14 2.98161 0.00101 0.00000 -0.09063 -0.09059 2.89102 D15 0.92806 0.00095 0.00000 -0.08590 -0.08751 0.84055 D16 -1.18967 0.00073 0.00000 -0.07542 -0.07601 -1.26568 D17 -2.89229 -0.00126 0.00000 -0.07154 -0.07164 -2.96393 D18 0.13710 -0.00182 0.00000 -0.12669 -0.12416 0.01293 D19 -0.96909 -0.00021 0.00000 -0.03509 -0.03473 -1.00382 D20 2.06030 -0.00077 0.00000 -0.09024 -0.08725 1.97305 D21 -1.45519 -0.00086 0.00000 -0.03763 -0.03742 -1.49260 D22 1.57420 -0.00142 0.00000 -0.09278 -0.08994 1.48426 D23 0.57925 0.00171 0.00000 -0.05628 -0.05695 0.52230 D24 -2.67455 0.00116 0.00000 -0.11143 -0.10948 -2.78403 D25 2.72747 0.00209 0.00000 -0.00042 -0.00093 2.72653 D26 0.56329 0.00293 0.00000 -0.00139 -0.00193 0.56136 D27 0.63192 0.00008 0.00000 -0.00559 -0.00572 0.62620 D28 -1.53226 0.00091 0.00000 -0.00656 -0.00672 -1.53898 D29 0.35401 0.00038 0.00000 0.06821 0.06840 0.42240 D30 0.47936 -0.00109 0.00000 0.12425 0.12250 0.60185 D31 2.09406 0.00006 0.00000 0.06569 0.06538 2.15944 D32 -1.55051 -0.00022 0.00000 0.03645 0.03644 -1.51408 D33 0.56329 0.00031 0.00000 0.06868 0.06832 0.63160 D34 0.68864 -0.00116 0.00000 0.12471 0.12242 0.81106 D35 2.30334 -0.00002 0.00000 0.06616 0.06530 2.36864 D36 -1.34123 -0.00029 0.00000 0.03691 0.03636 -1.30488 D37 -1.51309 0.00081 0.00000 0.06791 0.06878 -1.44431 D38 -1.38774 -0.00066 0.00000 0.12395 0.12288 -1.26486 D39 0.22696 0.00049 0.00000 0.06539 0.06576 0.29273 D40 2.86558 0.00021 0.00000 0.03615 0.03682 2.90240 D41 2.03347 0.00074 0.00000 0.07713 0.07718 2.11065 D42 2.15882 -0.00073 0.00000 0.13316 0.13128 2.29011 D43 -2.50966 0.00042 0.00000 0.07461 0.07417 -2.43550 D44 0.12895 0.00014 0.00000 0.04536 0.04522 0.17417 Item Value Threshold Converged? Maximum Force 0.012391 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.259329 0.001800 NO RMS Displacement 0.059332 0.001200 NO Predicted change in Energy=-4.551906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.168846 0.857786 0.079228 2 6 0 0.126439 0.660502 -0.375033 3 6 0 -1.012329 3.203491 -0.442402 4 6 0 -1.716567 2.141386 0.097744 5 1 0 -1.697651 0.027960 0.573754 6 1 0 -2.628956 2.374640 0.671745 7 1 0 -1.359298 4.235221 -0.283136 8 1 0 0.640381 -0.310201 -0.266215 9 6 0 0.813779 3.101842 0.727047 10 1 0 1.424720 3.618333 -0.026206 11 1 0 0.301367 3.760077 1.446134 12 6 0 1.066735 1.779070 1.042480 13 1 0 2.035118 1.329999 0.755022 14 1 0 0.615133 1.337865 1.938932 15 1 0 0.516453 1.237345 -1.235495 16 1 0 -0.312829 3.054756 -1.278948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386737 0.000000 3 C 2.408096 2.787136 0.000000 4 C 1.395697 2.411059 1.384116 0.000000 5 H 1.101272 2.151188 3.403856 2.166451 0.000000 6 H 2.187199 3.409724 2.131150 1.102877 2.526626 7 H 3.402153 3.872270 1.100100 2.157975 4.306946 8 H 2.181015 1.103740 3.886968 3.420226 2.507248 9 C 3.063700 2.765349 2.170856 2.778695 3.972345 10 H 3.789239 3.248997 2.506895 3.473388 4.795825 11 H 3.528916 3.599252 2.366887 2.917255 4.322709 12 C 2.602776 2.035852 2.925125 2.961514 3.305740 13 H 3.308333 2.316960 3.772364 3.894291 3.957489 14 H 2.621365 2.460097 3.435105 3.077734 2.988064 15 H 2.170898 1.106911 2.613791 2.753397 3.104553 16 H 2.721045 2.596627 1.100559 2.167950 3.809427 6 7 8 9 10 6 H 0.000000 7 H 2.446547 0.000000 8 H 4.333209 4.965870 0.000000 9 C 3.519134 2.650902 3.557902 0.000000 10 H 4.297232 2.863096 4.013250 1.098819 0.000000 11 H 3.332553 2.444166 4.428795 1.101329 1.857364 12 C 3.761685 3.698049 2.501902 1.383188 2.157112 13 H 4.780355 4.586954 2.382954 2.152180 2.493868 14 H 3.633838 4.150980 2.753076 2.149358 3.117328 15 H 3.850273 3.662334 1.830235 2.723293 2.820716 16 H 3.103579 1.865538 3.641041 2.301191 2.214963 11 12 13 14 15 11 H 0.000000 12 C 2.161738 0.000000 13 H 3.064116 1.105469 0.000000 14 H 2.491668 1.096464 1.848800 0.000000 15 H 3.688031 2.405296 2.505411 3.177551 0.000000 16 H 2.881108 2.986570 3.553122 3.763453 1.998145 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 -1.061161 -0.964904 0.224867 2 6 0 -0.014422 -1.367001 -0.591035 3 6 0 -0.724407 1.324115 -0.442905 4 6 0 -1.377868 0.389385 0.341343 5 1 0 -1.529194 -1.698309 0.900043 6 1 0 -2.022600 0.766761 1.152668 7 1 0 -0.846754 2.398464 -0.240359 8 1 0 0.356704 -2.406474 -0.592667 9 6 0 1.336836 0.938941 0.118817 10 1 0 1.755213 1.348887 -0.810865 11 1 0 1.176176 1.673073 0.923903 12 6 0 1.473998 -0.405896 0.411750 13 1 0 2.227561 -1.004055 -0.132685 14 1 0 1.260781 -0.766192 1.425140 15 1 0 0.172356 -0.862870 -1.558618 16 1 0 -0.348097 1.062872 -1.443591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487876 3.8820819 2.5143705 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6417974059 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115833593065 A.U. after 14 cycles Convg = 0.5580D-08 -V/T = 1.0054 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 -0.008130264 -0.000065887 0.002975893 2 6 0.010411696 -0.000883322 -0.000608654 3 6 0.009226171 0.001774995 0.003959455 4 6 0.001280296 0.002216496 -0.001890450 5 1 -0.000500454 0.001495242 0.001208385 6 1 -0.000309840 -0.005832943 -0.001021975 7 1 0.001378222 -0.001651862 -0.000684980 8 1 -0.004937713 0.000242521 0.001836613 9 6 -0.009827979 0.009045131 0.001671866 10 1 0.000563061 -0.000077304 0.000628369 11 1 0.000294321 -0.001059477 -0.000792439 12 6 0.007500025 -0.007113422 -0.008632806 13 1 -0.001195474 0.000337464 -0.000569203 14 1 -0.001611050 -0.001148089 0.002139471 15 1 0.000037870 0.000391389 0.003401395 16 1 -0.004178888 0.002329068 -0.003620942 ------------------------------------------------------------------- Cartesian Forces: Max 0.010411696 RMS 0.004066691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007813649 RMS 0.001836582 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06185 -0.00182 0.00451 0.00607 0.00780 Eigenvalues --- 0.01150 0.01341 0.01495 0.01929 0.02097 Eigenvalues --- 0.02324 0.02538 0.02825 0.02936 0.03544 Eigenvalues --- 0.03593 0.04410 0.05714 0.06025 0.06382 Eigenvalues --- 0.06736 0.06805 0.07415 0.08079 0.08352 Eigenvalues --- 0.09430 0.09920 0.14804 0.27218 0.27541 Eigenvalues --- 0.29936 0.31527 0.32682 0.33129 0.33210 Eigenvalues --- 0.34254 0.36103 0.38000 0.40314 0.46973 Eigenvalues --- 0.52630 0.95153 Eigenvectors required to have negative eigenvalues: R5 R10 D41 R15 R14 1 0.47926 0.47224 -0.19929 0.19388 0.19170 D43 D42 R11 D40 D24 1 -0.19008 -0.17153 0.15710 0.15199 -0.14933 RFO step: Lambda0=5.053992531D-04 Lambda=-4.31643494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06684932 RMS(Int)= 0.00630913 Iteration 2 RMS(Cart)= 0.00459232 RMS(Int)= 0.00236144 Iteration 3 RMS(Cart)= 0.00003105 RMS(Int)= 0.00236119 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00236119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62055 0.00549 0.00000 -0.00938 -0.00817 2.61238 R2 2.63748 -0.00209 0.00000 0.00803 0.00949 2.64697 R3 2.08110 -0.00034 0.00000 -0.00105 -0.00105 2.08005 R4 2.08577 -0.00178 0.00000 -0.00639 -0.00395 2.08182 R5 3.84720 -0.00337 0.00000 0.02045 0.01775 3.86496 R6 4.64891 -0.00089 0.00000 -0.07362 -0.07455 4.57436 R7 2.09176 -0.00243 0.00000 -0.00588 -0.00588 2.08588 R8 2.61560 0.00335 0.00000 -0.00514 -0.00489 2.61071 R9 2.07889 -0.00097 0.00000 -0.00727 -0.00488 2.07401 R10 4.10232 -0.00220 0.00000 -0.05785 -0.06023 4.04210 R11 4.47277 -0.00051 0.00000 -0.00979 -0.00976 4.46301 R12 2.07976 -0.00022 0.00000 0.00115 0.00115 2.08090 R13 2.08414 -0.00151 0.00000 -0.00243 -0.00243 2.08170 R14 5.00948 -0.00121 0.00000 -0.07199 -0.07188 4.93760 R15 4.72791 -0.00018 0.00000 0.01731 0.01789 4.74580 R16 2.07647 -0.00015 0.00000 0.00185 0.00185 2.07832 R17 2.08121 -0.00111 0.00000 -0.00987 -0.00826 2.07295 R18 2.61385 0.00781 0.00000 0.00298 0.00171 2.61556 R19 2.08903 -0.00104 0.00000 -0.00350 -0.00350 2.08553 R20 2.07202 0.00347 0.00000 0.00488 0.00638 2.07840 A1 2.09640 -0.00033 0.00000 -0.00078 -0.00075 2.09566 A2 2.08106 0.00165 0.00000 0.01383 0.01376 2.09482 A3 2.09278 -0.00140 0.00000 -0.01348 -0.01383 2.07895 A4 2.12675 -0.00257 0.00000 -0.02782 -0.02482 2.10193 A5 1.69629 -0.00015 0.00000 0.03561 0.03089 1.72718 A6 1.40834 -0.00021 0.00000 0.06758 0.06576 1.47410 A7 2.10553 -0.00010 0.00000 0.00704 0.00841 2.11394 A8 1.62775 0.00038 0.00000 -0.06119 -0.05941 1.56834 A9 1.95076 0.00240 0.00000 0.03175 0.02868 1.97945 A10 1.66312 -0.00156 0.00000 -0.06408 -0.06251 1.60060 A11 2.09750 -0.00030 0.00000 0.01519 0.01404 2.11154 A12 1.75365 -0.00081 0.00000 0.00611 0.00349 1.75714 A13 1.72285 -0.00015 0.00000 -0.04462 -0.04503 1.67782 A14 2.11334 0.00020 0.00000 0.00275 0.00212 2.11546 A15 1.40909 0.00056 0.00000 0.02523 0.02646 1.43555 A16 2.02334 -0.00074 0.00000 -0.02226 -0.02000 2.00334 A17 1.43891 0.00263 0.00000 0.01265 0.01361 1.45252 A18 1.86032 0.00198 0.00000 0.03622 0.03466 1.89498 A19 2.09540 0.00358 0.00000 0.01343 0.01283 2.10824 A20 2.12477 -0.00755 0.00000 -0.03756 -0.03792 2.08685 A21 2.05075 0.00402 0.00000 0.02879 0.02904 2.07979 A22 1.64727 -0.00048 0.00000 -0.03126 -0.02968 1.61760 A23 1.89807 -0.00022 0.00000 0.02741 0.02284 1.92091 A24 1.56438 0.00001 0.00000 -0.07354 -0.07111 1.49327 A25 1.17220 0.00072 0.00000 0.05047 0.05203 1.22424 A26 2.27272 -0.00067 0.00000 0.05805 0.05016 2.32288 A27 2.01014 -0.00051 0.00000 0.01120 0.00916 2.01930 A28 2.09921 0.00063 0.00000 -0.01570 -0.01367 2.08553 A29 2.10338 -0.00027 0.00000 -0.00251 -0.00203 2.10134 A30 1.85687 0.00150 0.00000 0.03257 0.02808 1.88495 A31 1.57114 -0.00133 0.00000 -0.00576 -0.00455 1.56659 A32 2.27594 0.00165 0.00000 0.05641 0.04555 2.32150 A33 1.23876 0.00016 0.00000 0.04241 0.04532 1.28409 A34 1.59225 -0.00117 0.00000 -0.10737 -0.10420 1.48805 A35 2.08218 0.00114 0.00000 0.00482 0.00360 2.08578 A36 2.08971 -0.00127 0.00000 -0.00598 -0.00245 2.08726 A37 1.99318 0.00000 0.00000 0.01601 0.01411 2.00729 A38 3.51387 -0.00030 0.00000 0.07462 0.07416 3.58803 A39 2.10906 -0.00084 0.00000 -0.00930 -0.01148 2.09758 D1 2.98246 0.00047 0.00000 0.00884 0.00462 2.98708 D2 1.09108 -0.00146 0.00000 -0.00854 -0.01089 1.08019 D3 1.44560 -0.00033 0.00000 0.03422 0.03057 1.47617 D4 -0.66346 0.00051 0.00000 0.04352 0.04206 -0.62141 D5 0.01314 0.00115 0.00000 0.01297 0.01135 0.02449 D6 -1.87824 -0.00077 0.00000 -0.00440 -0.00417 -1.88240 D7 -1.52372 0.00036 0.00000 0.03836 0.03730 -1.48642 D8 2.65040 0.00120 0.00000 0.04766 0.04878 2.69918 D9 0.09630 0.00060 0.00000 -0.05053 -0.05003 0.04627 D10 -2.87341 -0.00012 0.00000 -0.08581 -0.08262 -2.95603 D11 3.06446 0.00022 0.00000 -0.05198 -0.05397 3.01049 D12 0.09475 -0.00050 0.00000 -0.08725 -0.08656 0.00819 D13 -1.28593 0.00222 0.00000 0.14325 0.14075 -1.14518 D14 2.89102 0.00121 0.00000 0.13443 0.13343 3.02445 D15 0.84055 0.00177 0.00000 0.14394 0.14148 0.98203 D16 -1.26568 0.00076 0.00000 0.13513 0.13415 -1.13153 D17 -2.96393 0.00024 0.00000 0.00636 0.00968 -2.95425 D18 0.01293 -0.00019 0.00000 0.03379 0.03568 0.04861 D19 -1.00382 0.00058 0.00000 0.00637 0.00795 -0.99586 D20 1.97305 0.00015 0.00000 0.03380 0.03395 2.00700 D21 -1.49260 0.00077 0.00000 0.01171 0.01535 -1.47726 D22 1.48426 0.00033 0.00000 0.03914 0.04134 1.52560 D23 0.52230 0.00323 0.00000 0.02534 0.02645 0.54875 D24 -2.78403 0.00279 0.00000 0.05277 0.05245 -2.73158 D25 2.72653 -0.00073 0.00000 0.09470 0.09379 2.82032 D26 0.56136 -0.00113 0.00000 0.11764 0.11562 0.67697 D27 0.62620 -0.00133 0.00000 0.09045 0.08981 0.71601 D28 -1.53898 -0.00173 0.00000 0.11339 0.11164 -1.42734 D29 0.42240 -0.00025 0.00000 -0.15468 -0.15317 0.26923 D30 0.60185 -0.00259 0.00000 -0.23509 -0.23653 0.36533 D31 2.15944 -0.00049 0.00000 -0.13964 -0.13966 2.01978 D32 -1.51408 -0.00077 0.00000 -0.10401 -0.10266 -1.61674 D33 0.63160 0.00026 0.00000 -0.20783 -0.20982 0.42178 D34 0.81106 -0.00207 0.00000 -0.28824 -0.29318 0.51788 D35 2.36864 0.00003 0.00000 -0.19279 -0.19631 2.17233 D36 -1.30488 -0.00025 0.00000 -0.15716 -0.15931 -1.46419 D37 -1.44431 0.00018 0.00000 -0.12603 -0.12417 -1.56848 D38 -1.26486 -0.00215 0.00000 -0.20644 -0.20752 -1.47238 D39 0.29273 -0.00005 0.00000 -0.11098 -0.11065 0.18207 D40 2.90240 -0.00033 0.00000 -0.07536 -0.07366 2.82874 D41 2.11065 0.00071 0.00000 -0.10897 -0.10852 2.00213 D42 2.29011 -0.00162 0.00000 -0.18939 -0.19187 2.09823 D43 -2.43550 0.00048 0.00000 -0.09393 -0.09500 -2.53050 D44 0.17417 0.00020 0.00000 -0.05831 -0.05801 0.11616 Item Value Threshold Converged? Maximum Force 0.007814 0.000450 NO RMS Force 0.001837 0.000300 NO Maximum Displacement 0.289013 0.001800 NO RMS Displacement 0.069393 0.001200 NO Predicted change in Energy=-3.300982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185181 0.862553 0.098337 2 6 0 0.102662 0.628505 -0.346348 3 6 0 -0.981532 3.209250 -0.452573 4 6 0 -1.713204 2.159590 0.068469 5 1 0 -1.736518 0.071958 0.629906 6 1 0 -2.664704 2.371087 0.581711 7 1 0 -1.311842 4.247746 -0.322332 8 1 0 0.575966 -0.354393 -0.192960 9 6 0 0.774583 3.110935 0.764658 10 1 0 1.363781 3.707836 0.053245 11 1 0 0.223940 3.681488 1.522664 12 6 0 1.119025 1.790378 0.995328 13 1 0 2.073875 1.401034 0.602083 14 1 0 0.744152 1.280484 1.894843 15 1 0 0.522229 1.188984 -1.199697 16 1 0 -0.263581 3.052634 -1.272686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382411 0.000000 3 C 2.419083 2.801250 0.000000 4 C 1.400717 2.411154 1.381526 0.000000 5 H 1.100717 2.155319 3.403581 2.161935 0.000000 6 H 2.167560 3.399441 2.146002 1.101590 2.479889 7 H 3.413582 3.885912 1.097517 2.161993 4.303988 8 H 2.160427 1.101650 3.897787 3.410096 2.491278 9 C 3.056122 2.801477 2.138985 2.752966 3.944511 10 H 3.820325 3.351474 2.450497 3.444581 4.812900 11 H 3.458428 3.581706 2.361722 2.860661 4.203465 12 C 2.640987 2.045247 2.919238 3.002816 3.352704 13 H 3.341432 2.319915 3.703708 3.898990 4.035631 14 H 2.669162 2.420645 3.494064 3.185446 3.035511 15 H 2.169493 1.103802 2.626969 2.747268 3.114022 16 H 2.743266 2.620809 1.101166 2.167402 3.830643 6 7 8 9 10 6 H 0.000000 7 H 2.483823 0.000000 8 H 4.304683 4.975966 0.000000 9 C 3.522718 2.612864 3.600691 0.000000 10 H 4.277250 2.755272 4.145235 1.099798 0.000000 11 H 3.308596 2.466431 4.399502 1.096955 1.859873 12 C 3.850312 3.699189 2.511371 1.384095 2.150366 13 H 4.836895 4.519004 2.440768 2.153683 2.475236 14 H 3.812352 4.236464 2.657072 2.151463 3.109255 15 H 3.837620 3.672821 1.843480 2.759759 2.936442 16 H 3.109451 1.852112 3.671305 2.287347 2.199020 11 12 13 14 15 11 H 0.000000 12 C 2.157674 0.000000 13 H 3.077369 1.103617 0.000000 14 H 2.484745 1.099841 1.858474 0.000000 15 H 3.703080 2.352865 2.387254 3.103837 0.000000 16 H 2.906392 2.940880 3.421439 3.766867 2.023862 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 -1.100959 -0.926278 0.241631 2 6 0 -0.076813 -1.391720 -0.561830 3 6 0 -0.655932 1.346960 -0.455723 4 6 0 -1.369020 0.446737 0.312208 5 1 0 -1.595511 -1.605753 0.952483 6 1 0 -2.061939 0.826551 1.079740 7 1 0 -0.736785 2.427400 -0.280637 8 1 0 0.234878 -2.447234 -0.513139 9 6 0 1.341165 0.909819 0.173378 10 1 0 1.780788 1.393862 -0.710923 11 1 0 1.162890 1.564980 1.034943 12 6 0 1.495198 -0.454191 0.350779 13 1 0 2.195995 -1.010621 -0.295161 14 1 0 1.329363 -0.894744 1.344792 15 1 0 0.154114 -0.910301 -1.527898 16 1 0 -0.265631 1.067896 -1.446861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382462 3.8929847 2.4888033 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5927584419 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113183798534 A.U. after 14 cycles Convg = 0.4750D-08 -V/T = 1.0053 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 -0.010232219 0.008926401 0.002005511 2 6 0.011014548 -0.001794956 0.000451255 3 6 0.010074573 0.001046980 0.001676352 4 6 -0.000949611 -0.006863205 -0.000739311 5 1 -0.000243651 0.000363331 0.000012550 6 1 0.000323816 -0.001677139 0.000519494 7 1 -0.000788370 -0.000305542 0.000386398 8 1 -0.001878813 0.000089667 0.000518779 9 6 -0.005654001 0.005762879 -0.000654391 10 1 0.000493181 0.000875761 0.001113906 11 1 -0.000209017 0.000900343 0.001534115 12 6 0.002064492 -0.007740625 -0.004461930 13 1 -0.000109105 0.000574465 0.000841550 14 1 0.000611079 -0.000065949 0.000876760 15 1 -0.000827184 -0.000798877 -0.000110407 16 1 -0.003689718 0.000706466 -0.003970632 ------------------------------------------------------------------- Cartesian Forces: Max 0.011014548 RMS 0.003718525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008086436 RMS 0.001556471 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 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06296 -0.00086 0.00418 0.00541 0.00707 Eigenvalues --- 0.01167 0.01332 0.01537 0.01936 0.02201 Eigenvalues --- 0.02334 0.02566 0.02823 0.03088 0.03537 Eigenvalues --- 0.03674 0.04515 0.05792 0.06153 0.06442 Eigenvalues --- 0.06834 0.06893 0.07448 0.08118 0.08432 Eigenvalues --- 0.09723 0.10057 0.14841 0.27416 0.27615 Eigenvalues --- 0.29996 0.31569 0.32969 0.33185 0.33256 Eigenvalues --- 0.34563 0.36384 0.38052 0.40424 0.47098 Eigenvalues --- 0.52905 0.95575 Eigenvectors required to have negative eigenvalues: R10 R5 R14 D41 R15 1 0.49022 0.48674 0.19120 -0.19102 0.19062 D43 D32 D40 D42 R11 1 -0.18590 0.17273 0.16918 -0.16144 0.14315 RFO step: Lambda0=3.749288107D-04 Lambda=-3.49928412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.06540928 RMS(Int)= 0.00546216 Iteration 2 RMS(Cart)= 0.00461712 RMS(Int)= 0.00166567 Iteration 3 RMS(Cart)= 0.00002060 RMS(Int)= 0.00166553 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00166553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61238 0.00809 0.00000 0.02606 0.02686 2.63924 R2 2.64697 -0.00668 0.00000 -0.04483 -0.04397 2.60300 R3 2.08005 -0.00013 0.00000 0.00449 0.00449 2.08455 R4 2.08182 -0.00066 0.00000 -0.00418 -0.00306 2.07876 R5 3.86496 -0.00178 0.00000 -0.00546 -0.00631 3.85865 R6 4.57436 -0.00019 0.00000 -0.02444 -0.02339 4.55097 R7 2.08588 -0.00063 0.00000 -0.00061 -0.00061 2.08527 R8 2.61071 0.00389 0.00000 0.00146 0.00164 2.61235 R9 2.07401 0.00024 0.00000 -0.00077 0.00092 2.07493 R10 4.04210 -0.00131 0.00000 0.06183 0.05894 4.10104 R11 4.46301 0.00072 0.00000 0.09532 0.09447 4.55747 R12 2.08090 0.00045 0.00000 0.00377 0.00377 2.08467 R13 2.08170 -0.00036 0.00000 -0.00471 -0.00471 2.07699 R14 4.93760 -0.00024 0.00000 0.02519 0.02574 4.96334 R15 4.74580 0.00005 0.00000 0.02112 0.02114 4.76694 R16 2.07832 0.00002 0.00000 0.00218 0.00218 2.08050 R17 2.07295 0.00061 0.00000 -0.00879 -0.00742 2.06552 R18 2.61556 0.00691 0.00000 0.00675 0.00588 2.62144 R19 2.08553 -0.00060 0.00000 0.00009 0.00009 2.08562 R20 2.07840 0.00041 0.00000 0.00293 0.00302 2.08142 A1 2.09566 0.00113 0.00000 0.02576 0.02424 2.11989 A2 2.09482 -0.00019 0.00000 -0.01932 -0.01866 2.07616 A3 2.07895 -0.00096 0.00000 -0.00873 -0.00816 2.07080 A4 2.10193 -0.00036 0.00000 -0.00477 -0.00359 2.09833 A5 1.72718 -0.00092 0.00000 -0.00639 -0.00795 1.71923 A6 1.47410 -0.00017 0.00000 0.02238 0.02272 1.49681 A7 2.11394 -0.00072 0.00000 -0.00851 -0.00894 2.10500 A8 1.56834 0.00021 0.00000 -0.01909 -0.01876 1.54958 A9 1.97945 0.00072 0.00000 -0.00012 -0.00104 1.97841 A10 1.60060 0.00058 0.00000 0.02078 0.02143 1.62203 A11 2.11154 -0.00132 0.00000 0.02061 0.02049 2.13203 A12 1.75714 -0.00019 0.00000 -0.05144 -0.05569 1.70145 A13 1.67782 -0.00007 0.00000 -0.10821 -0.10935 1.56846 A14 2.11546 0.00016 0.00000 0.01565 0.01645 2.13191 A15 1.43555 -0.00010 0.00000 0.03444 0.03685 1.47240 A16 2.00334 0.00025 0.00000 -0.04895 -0.04908 1.95426 A17 1.45252 0.00270 0.00000 0.11104 0.11226 1.56478 A18 1.89498 0.00257 0.00000 0.11828 0.11776 2.01274 A19 2.10824 0.00146 0.00000 -0.02993 -0.03196 2.07628 A20 2.08685 -0.00258 0.00000 -0.00626 -0.00636 2.08049 A21 2.07979 0.00109 0.00000 0.02896 0.02918 2.10897 A22 1.61760 -0.00008 0.00000 0.00828 0.00937 1.62697 A23 1.92091 -0.00046 0.00000 -0.01886 -0.02185 1.89906 A24 1.49327 0.00030 0.00000 -0.05486 -0.05210 1.44118 A25 1.22424 0.00034 0.00000 0.06340 0.06570 1.28994 A26 2.32288 -0.00065 0.00000 0.00315 -0.00612 2.31676 A27 2.01930 -0.00066 0.00000 -0.02307 -0.02482 1.99448 A28 2.08553 0.00067 0.00000 0.00461 0.00561 2.09114 A29 2.10134 -0.00019 0.00000 0.01196 0.01323 2.11457 A30 1.88495 0.00033 0.00000 0.02540 0.02221 1.90716 A31 1.56659 -0.00034 0.00000 0.02599 0.02622 1.59281 A32 2.32150 0.00027 0.00000 0.02971 0.02399 2.34549 A33 1.28409 0.00037 0.00000 0.05116 0.05137 1.33546 A34 1.48805 -0.00012 0.00000 -0.04107 -0.03976 1.44829 A35 2.08578 0.00079 0.00000 0.01390 0.01321 2.09899 A36 2.08726 -0.00048 0.00000 -0.01886 -0.01710 2.07016 A37 2.00729 -0.00065 0.00000 -0.01409 -0.01536 1.99193 A38 3.58803 -0.00089 0.00000 0.01388 0.01378 3.60181 A39 2.09758 0.00051 0.00000 0.04192 0.04079 2.13836 D1 2.98708 0.00030 0.00000 0.00468 0.00320 2.99028 D2 1.08019 -0.00046 0.00000 -0.01018 -0.01124 1.06895 D3 1.47617 0.00011 0.00000 0.01303 0.01117 1.48734 D4 -0.62141 -0.00041 0.00000 -0.02889 -0.02962 -0.65103 D5 0.02449 0.00052 0.00000 0.02035 0.02006 0.04455 D6 -1.88240 -0.00023 0.00000 0.00549 0.00562 -1.87678 D7 -1.48642 0.00034 0.00000 0.02870 0.02803 -1.45839 D8 2.69918 -0.00018 0.00000 -0.01322 -0.01275 2.68643 D9 0.04627 0.00032 0.00000 0.05355 0.05426 0.10053 D10 -2.95603 0.00051 0.00000 0.11152 0.11284 -2.84319 D11 3.01049 0.00017 0.00000 0.03690 0.03636 3.04685 D12 0.00819 0.00036 0.00000 0.09487 0.09494 0.10313 D13 -1.14518 0.00200 0.00000 0.09769 0.09829 -1.04689 D14 3.02445 0.00122 0.00000 0.06819 0.06857 3.09302 D15 0.98203 0.00126 0.00000 0.09240 0.09242 1.07446 D16 -1.13153 0.00048 0.00000 0.06290 0.06271 -1.06882 D17 -2.95425 -0.00010 0.00000 -0.04808 -0.04431 -2.99856 D18 0.04861 -0.00058 0.00000 -0.10856 -0.10677 -0.05816 D19 -0.99586 -0.00022 0.00000 -0.09937 -0.09731 -1.09317 D20 2.00700 -0.00070 0.00000 -0.15986 -0.15977 1.84723 D21 -1.47726 -0.00032 0.00000 -0.07098 -0.06828 -1.54554 D22 1.52560 -0.00080 0.00000 -0.13147 -0.13074 1.39485 D23 0.54875 0.00288 0.00000 0.00365 0.00437 0.55312 D24 -2.73158 0.00240 0.00000 -0.05684 -0.05809 -2.78967 D25 2.82032 0.00037 0.00000 0.16576 0.16480 2.98512 D26 0.67697 -0.00020 0.00000 0.16231 0.16072 0.83769 D27 0.71601 -0.00020 0.00000 0.13194 0.13271 0.84872 D28 -1.42734 -0.00077 0.00000 0.12849 0.12863 -1.29871 D29 0.26923 -0.00006 0.00000 -0.12660 -0.12563 0.14360 D30 0.36533 -0.00144 0.00000 -0.18280 -0.18320 0.18212 D31 2.01978 0.00007 0.00000 -0.07256 -0.07227 1.94751 D32 -1.61674 -0.00089 0.00000 -0.11920 -0.11793 -1.73467 D33 0.42178 0.00069 0.00000 -0.21166 -0.21207 0.20971 D34 0.51788 -0.00068 0.00000 -0.26786 -0.26964 0.24824 D35 2.17233 0.00082 0.00000 -0.15762 -0.15871 2.01363 D36 -1.46419 -0.00014 0.00000 -0.20426 -0.20436 -1.66855 D37 -1.56848 -0.00001 0.00000 -0.12660 -0.12539 -1.69387 D38 -1.47238 -0.00138 0.00000 -0.18280 -0.18296 -1.65534 D39 0.18207 0.00013 0.00000 -0.07256 -0.07203 0.11005 D40 2.82874 -0.00084 0.00000 -0.11920 -0.11768 2.71105 D41 2.00213 0.00062 0.00000 -0.10385 -0.10369 1.89844 D42 2.09823 -0.00075 0.00000 -0.16005 -0.16126 1.93697 D43 -2.53050 0.00076 0.00000 -0.04981 -0.05033 -2.58083 D44 0.11616 -0.00021 0.00000 -0.09646 -0.09599 0.02017 Item Value Threshold Converged? Maximum Force 0.008086 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.286039 0.001800 NO RMS Displacement 0.067257 0.001200 NO Predicted change in Energy=-2.678089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192923 0.898797 0.100773 2 6 0 0.100360 0.623897 -0.349126 3 6 0 -0.967051 3.183668 -0.516354 4 6 0 -1.706402 2.176715 0.075609 5 1 0 -1.743514 0.118391 0.652712 6 1 0 -2.592623 2.410598 0.682174 7 1 0 -1.260696 4.239690 -0.451488 8 1 0 0.542204 -0.370885 -0.190214 9 6 0 0.736918 3.109561 0.825531 10 1 0 1.334417 3.794798 0.204610 11 1 0 0.131947 3.606330 1.588381 12 6 0 1.133615 1.788392 0.972135 13 1 0 2.097462 1.447633 0.556253 14 1 0 0.810078 1.236965 1.869027 15 1 0 0.514440 1.151566 -1.225349 16 1 0 -0.294580 2.993954 -1.370026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.377498 2.778446 0.000000 4 C 1.377450 2.419924 1.382395 0.000000 5 H 1.103096 2.158491 3.371280 2.138018 0.000000 6 H 2.140731 3.392350 2.162543 1.099095 2.444599 7 H 3.386909 3.864830 1.098006 2.175397 4.293888 8 H 2.169662 1.100032 3.875444 3.408395 2.484838 9 C 3.022753 2.821977 2.170175 2.720735 3.889666 10 H 3.845133 3.447337 2.487976 3.446943 4.815643 11 H 3.361397 3.556661 2.411711 2.777014 4.069219 12 C 2.638832 2.041910 2.928343 3.003373 3.341976 13 H 3.366796 2.342364 3.681785 3.902814 4.065622 14 H 2.693157 2.408268 3.554981 3.229884 3.041621 15 H 2.176598 1.103478 2.612839 2.770480 3.113345 16 H 2.712923 2.610629 1.103161 2.179675 3.802596 6 7 8 9 10 6 H 0.000000 7 H 2.530771 0.000000 8 H 4.280754 4.957430 0.000000 9 C 3.405135 2.626487 3.630862 0.000000 10 H 4.191148 2.713486 4.258685 1.100953 0.000000 11 H 3.110349 2.549837 4.376065 1.093027 1.842898 12 C 3.788941 3.710565 2.522558 1.387209 2.157563 13 H 4.789578 4.482002 2.506601 2.164623 2.493004 14 H 3.790041 4.323107 2.626293 2.144960 3.096406 15 H 3.857155 3.645062 1.841231 2.844178 3.115095 16 H 3.135735 1.824541 3.662555 2.428544 2.403010 11 12 13 14 15 11 H 0.000000 12 C 2.165178 0.000000 13 H 3.096531 1.103664 0.000000 14 H 2.480426 1.101438 1.850707 0.000000 15 H 3.753563 2.370202 2.401607 3.109639 0.000000 16 H 3.051081 2.996471 3.438534 3.846914 2.017384 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 -1.031936 -0.961948 0.272377 2 6 0 0.003796 -1.403546 -0.553946 3 6 0 -0.762342 1.266824 -0.510179 4 6 0 -1.377175 0.369658 0.343103 5 1 0 -1.457007 -1.658630 1.014515 6 1 0 -1.984431 0.722029 1.188730 7 1 0 -0.897053 2.352179 -0.412839 8 1 0 0.357542 -2.443238 -0.490884 9 6 0 1.266185 1.000762 0.213666 10 1 0 1.701983 1.596094 -0.603499 11 1 0 1.003659 1.581127 1.101902 12 6 0 1.536551 -0.357246 0.297708 13 1 0 2.266757 -0.822403 -0.386764 14 1 0 1.463064 -0.849861 1.280100 15 1 0 0.166305 -0.945515 -1.544634 16 1 0 -0.431300 0.981202 -1.522994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4329315 3.8756095 2.5135294 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5606246683 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113734702719 A.U. after 14 cycles Convg = 0.7428D-08 -V/T = 1.0053 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 0.005672563 -0.021905279 0.003570864 2 6 0.000906698 0.004899670 0.004184885 3 6 0.013008089 0.012518027 0.002390069 4 6 -0.001345996 0.010618055 -0.002018871 5 1 0.000776493 -0.000401288 -0.000163084 6 1 -0.002904325 0.000988776 -0.002130160 7 1 -0.002079017 -0.000460037 0.003551354 8 1 -0.001493504 -0.000020143 0.001567557 9 6 -0.005895088 0.005511138 -0.011504845 10 1 -0.001338263 -0.001161042 -0.001124665 11 1 -0.002425674 0.000121401 0.003473087 12 6 -0.000443091 -0.009503903 -0.003716796 13 1 -0.000644355 0.001906304 -0.000190582 14 1 -0.000170071 -0.000789636 0.000041757 15 1 -0.000286056 -0.000435498 0.000623640 16 1 -0.001338403 -0.001886544 0.001445790 ------------------------------------------------------------------- Cartesian Forces: Max 0.021905279 RMS 0.005383170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018609352 RMS 0.002769189 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06256 -0.00507 0.00459 0.00646 0.01087 Eigenvalues --- 0.01259 0.01334 0.01543 0.01978 0.02220 Eigenvalues --- 0.02322 0.02627 0.02874 0.03129 0.03567 Eigenvalues --- 0.03761 0.04550 0.05900 0.06106 0.06464 Eigenvalues --- 0.06915 0.06946 0.07445 0.08168 0.08527 Eigenvalues --- 0.09656 0.10097 0.15001 0.27493 0.27669 Eigenvalues --- 0.30108 0.31563 0.33034 0.33209 0.33336 Eigenvalues --- 0.34785 0.36720 0.38066 0.40680 0.47056 Eigenvalues --- 0.52862 0.95637 Eigenvectors required to have negative eigenvalues: R5 R10 D32 R15 D40 1 0.49144 0.47859 0.19631 0.19045 0.18941 R14 D43 D41 D36 D42 1 0.18674 -0.17591 -0.17133 0.16854 -0.13181 RFO step: Lambda0=1.190364614D-03 Lambda=-8.73941897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06046738 RMS(Int)= 0.00242006 Iteration 2 RMS(Cart)= 0.00206486 RMS(Int)= 0.00118850 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00118849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63924 -0.00360 0.00000 -0.02828 -0.02794 2.61129 R2 2.60300 0.01861 0.00000 0.07532 0.07531 2.67831 R3 2.08455 -0.00019 0.00000 -0.00351 -0.00351 2.08103 R4 2.07876 -0.00038 0.00000 -0.00191 -0.00087 2.07789 R5 3.85865 -0.00306 0.00000 0.14592 0.14505 4.00370 R6 4.55097 -0.00234 0.00000 -0.01547 -0.01676 4.53420 R7 2.08527 -0.00081 0.00000 -0.00048 -0.00048 2.08479 R8 2.61235 0.00532 0.00000 0.01650 0.01613 2.62847 R9 2.07493 0.00052 0.00000 -0.00185 -0.00146 2.07347 R10 4.10104 -0.00824 0.00000 -0.05361 -0.05504 4.04600 R11 4.55747 -0.00196 0.00000 -0.02373 -0.02245 4.53503 R12 2.08467 -0.00161 0.00000 -0.00762 -0.00762 2.07705 R13 2.07699 0.00138 0.00000 0.00248 0.00248 2.07947 R14 4.96334 -0.00106 0.00000 -0.00583 -0.00558 4.95776 R15 4.76694 -0.00050 0.00000 0.07537 0.07550 4.84244 R16 2.08050 -0.00081 0.00000 -0.00372 -0.00372 2.07678 R17 2.06552 0.00505 0.00000 0.01809 0.01832 2.08384 R18 2.62144 0.00777 0.00000 -0.00687 -0.00683 2.61462 R19 2.08562 -0.00108 0.00000 -0.00425 -0.00425 2.08137 R20 2.08142 0.00218 0.00000 -0.00651 -0.00456 2.07685 A1 2.11989 -0.00430 0.00000 -0.00596 -0.00597 2.11393 A2 2.07616 0.00156 0.00000 0.01139 0.01140 2.08756 A3 2.07080 0.00267 0.00000 -0.00415 -0.00441 2.06638 A4 2.09833 -0.00195 0.00000 0.01340 0.01308 2.11141 A5 1.71923 0.00088 0.00000 0.00109 -0.00169 1.71754 A6 1.49681 0.00045 0.00000 0.03749 0.03638 1.53319 A7 2.10500 0.00008 0.00000 0.00469 0.00536 2.11036 A8 1.54958 0.00044 0.00000 -0.06874 -0.06741 1.48217 A9 1.97841 0.00132 0.00000 0.00660 0.00515 1.98356 A10 1.62203 -0.00117 0.00000 -0.02110 -0.01950 1.60254 A11 2.13203 -0.00336 0.00000 -0.03930 -0.03919 2.09284 A12 1.70145 -0.00142 0.00000 0.00132 -0.00024 1.70121 A13 1.56846 -0.00139 0.00000 -0.02074 -0.02157 1.54690 A14 2.13191 -0.00131 0.00000 -0.03742 -0.03797 2.09394 A15 1.47240 0.00121 0.00000 0.02424 0.02464 1.49704 A16 1.95426 0.00430 0.00000 0.08398 0.08442 2.03868 A17 1.56478 -0.00085 0.00000 -0.04534 -0.04540 1.51938 A18 2.01274 0.00068 0.00000 -0.02471 -0.02700 1.98574 A19 2.07628 0.00450 0.00000 0.05666 0.05610 2.13238 A20 2.08049 -0.00105 0.00000 -0.03312 -0.03308 2.04742 A21 2.10897 -0.00350 0.00000 -0.02247 -0.02214 2.08682 A22 1.62697 -0.00303 0.00000 -0.04770 -0.04723 1.57973 A23 1.89906 0.00229 0.00000 0.03832 0.03619 1.93525 A24 1.44118 -0.00096 0.00000 -0.04178 -0.04103 1.40015 A25 1.28994 0.00049 0.00000 0.01369 0.01434 1.30428 A26 2.31676 0.00184 0.00000 0.03547 0.03312 2.34988 A27 1.99448 0.00111 0.00000 0.01626 0.01506 2.00954 A28 2.09114 0.00073 0.00000 0.01168 0.01228 2.10342 A29 2.11457 -0.00226 0.00000 -0.02810 -0.02693 2.08765 A30 1.90716 0.00216 0.00000 0.01487 0.01256 1.91972 A31 1.59281 -0.00050 0.00000 0.00323 0.00454 1.59735 A32 2.34549 0.00200 0.00000 0.01419 0.00910 2.35459 A33 1.33546 0.00037 0.00000 0.04081 0.04273 1.37818 A34 1.44829 -0.00082 0.00000 -0.10704 -0.10587 1.34242 A35 2.09899 -0.00135 0.00000 -0.00584 -0.00668 2.09231 A36 2.07016 -0.00009 0.00000 0.02330 0.02435 2.09451 A37 1.99193 0.00081 0.00000 0.01369 0.01186 2.00379 A38 3.60181 0.00053 0.00000 0.04217 0.04174 3.64355 A39 2.13836 -0.00011 0.00000 0.00077 -0.00146 2.13691 D1 2.99028 0.00001 0.00000 -0.05973 -0.06199 2.92829 D2 1.06895 -0.00170 0.00000 -0.02435 -0.02511 1.04384 D3 1.48734 -0.00099 0.00000 -0.00034 -0.00362 1.48372 D4 -0.65103 -0.00088 0.00000 -0.00111 -0.00216 -0.65319 D5 0.04455 0.00016 0.00000 -0.06695 -0.06771 -0.02316 D6 -1.87678 -0.00155 0.00000 -0.03157 -0.03082 -1.90761 D7 -1.45839 -0.00084 0.00000 -0.00756 -0.00934 -1.46773 D8 2.68643 -0.00073 0.00000 -0.00834 -0.00788 2.67855 D9 0.10053 -0.00182 0.00000 -0.07160 -0.07131 0.02922 D10 -2.84319 -0.00112 0.00000 -0.07503 -0.07362 -2.91680 D11 3.04685 -0.00209 0.00000 -0.06271 -0.06393 2.98292 D12 0.10313 -0.00139 0.00000 -0.06614 -0.06624 0.03689 D13 -1.04689 -0.00034 0.00000 0.10304 0.10124 -0.94566 D14 3.09302 0.00080 0.00000 0.10427 0.10330 -3.08687 D15 1.07446 -0.00036 0.00000 0.10363 0.10257 1.17703 D16 -1.06882 0.00078 0.00000 0.10486 0.10463 -0.96419 D17 -2.99856 0.00052 0.00000 0.02341 0.02468 -2.97388 D18 -0.05816 0.00011 0.00000 0.02586 0.02604 -0.03212 D19 -1.09317 0.00284 0.00000 0.04279 0.04403 -1.04914 D20 1.84723 0.00243 0.00000 0.04524 0.04539 1.89261 D21 -1.54554 0.00133 0.00000 0.04198 0.04351 -1.50203 D22 1.39485 0.00092 0.00000 0.04443 0.04487 1.43972 D23 0.55312 0.00068 0.00000 -0.01723 -0.01565 0.53747 D24 -2.78967 0.00027 0.00000 -0.01479 -0.01430 -2.80396 D25 2.98512 -0.00193 0.00000 0.02924 0.02876 3.01387 D26 0.83769 -0.00204 0.00000 0.02651 0.02671 0.86440 D27 0.84872 -0.00036 0.00000 0.07386 0.07330 0.92202 D28 -1.29871 -0.00048 0.00000 0.07114 0.07125 -1.22746 D29 0.14360 -0.00176 0.00000 -0.10030 -0.10078 0.04281 D30 0.18212 -0.00226 0.00000 -0.15919 -0.15934 0.02278 D31 1.94751 -0.00159 0.00000 -0.08899 -0.08987 1.85764 D32 -1.73467 -0.00262 0.00000 -0.02125 -0.02135 -1.75602 D33 0.20971 0.00110 0.00000 -0.09469 -0.09516 0.11455 D34 0.24824 0.00060 0.00000 -0.15358 -0.15372 0.09452 D35 2.01363 0.00126 0.00000 -0.08337 -0.08425 1.92938 D36 -1.66855 0.00024 0.00000 -0.01564 -0.01573 -1.68429 D37 -1.69387 0.00012 0.00000 -0.07247 -0.07233 -1.76620 D38 -1.65534 -0.00038 0.00000 -0.13136 -0.13090 -1.78624 D39 0.11005 0.00028 0.00000 -0.06116 -0.06142 0.04863 D40 2.71105 -0.00074 0.00000 0.00657 0.00710 2.71815 D41 1.89844 0.00091 0.00000 -0.07628 -0.07717 1.82127 D42 1.93697 0.00041 0.00000 -0.13518 -0.13573 1.80124 D43 -2.58083 0.00108 0.00000 -0.06497 -0.06625 -2.64708 D44 0.02017 0.00006 0.00000 0.00276 0.00226 0.02244 Item Value Threshold Converged? Maximum Force 0.018609 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.225336 0.001800 NO RMS Displacement 0.060406 0.001200 NO Predicted change in Energy=-4.421326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200552 0.871320 0.104892 2 6 0 0.068241 0.551109 -0.339070 3 6 0 -0.937628 3.235950 -0.513527 4 6 0 -1.688061 2.200198 0.033056 5 1 0 -1.777369 0.132419 0.682844 6 1 0 -2.606412 2.432014 0.593225 7 1 0 -1.279803 4.273302 -0.409910 8 1 0 0.520291 -0.423651 -0.105512 9 6 0 0.720692 3.120433 0.835819 10 1 0 1.273936 3.855259 0.234384 11 1 0 0.089540 3.547416 1.632891 12 6 0 1.175739 1.818601 0.947652 13 1 0 2.123357 1.525528 0.468864 14 1 0 0.890483 1.209411 1.816773 15 1 0 0.493012 1.032324 -1.236347 16 1 0 -0.221816 3.028437 -1.321384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381837 0.000000 3 C 2.458260 2.872382 0.000000 4 C 1.417301 2.437739 1.390929 0.000000 5 H 1.101236 2.150787 3.430506 2.169311 0.000000 6 H 2.156543 3.400110 2.157790 1.100408 2.446115 7 H 3.441625 3.959415 1.097234 2.158855 4.311450 8 H 2.163913 1.099570 3.960389 3.432288 2.491979 9 C 3.046956 2.899566 2.141052 2.700620 3.897683 10 H 3.878627 3.563700 2.415352 3.398997 4.834368 11 H 3.340750 3.587052 2.399832 2.744874 4.006264 12 C 2.693389 2.118665 2.934321 3.030421 3.410891 13 H 3.407174 2.413660 3.641464 3.895127 4.147555 14 H 2.723467 2.399397 3.588753 3.288190 3.092434 15 H 2.166334 1.103224 2.724916 2.780718 3.106083 16 H 2.765021 2.680714 1.099127 2.161101 3.850142 6 7 8 9 10 6 H 0.000000 7 H 2.481233 0.000000 8 H 4.291774 5.039283 0.000000 9 C 3.406229 2.623534 3.672437 0.000000 10 H 4.148674 2.666732 4.358048 1.098987 0.000000 11 H 3.097287 2.564185 4.356256 1.102720 1.858327 12 C 3.847930 3.728032 2.562511 1.383597 2.160178 13 H 4.817458 4.461391 2.588249 2.155423 2.490812 14 H 3.901295 4.365282 2.549336 2.154786 3.106686 15 H 3.861722 3.785474 1.843745 2.950578 3.277476 16 H 3.115726 1.870779 3.734431 2.355909 2.311129 11 12 13 14 15 11 H 0.000000 12 C 2.153644 0.000000 13 H 3.095061 1.101413 0.000000 14 H 2.478223 1.099024 1.853852 0.000000 15 H 3.836796 2.419545 2.410191 3.083972 0.000000 16 H 3.015629 2.926668 3.311126 3.793954 2.121951 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 -1.207880 -0.780294 0.284335 2 6 0 -0.304574 -1.440773 -0.526392 3 6 0 -0.474998 1.426518 -0.513104 4 6 0 -1.278232 0.635158 0.301297 5 1 0 -1.757423 -1.341232 1.056393 6 1 0 -1.854839 1.102268 1.113843 7 1 0 -0.443781 2.512748 -0.361275 8 1 0 -0.109568 -2.515304 -0.398286 9 6 0 1.418511 0.763579 0.234719 10 1 0 1.938063 1.328684 -0.551726 11 1 0 1.234235 1.321031 1.168143 12 6 0 1.480560 -0.618304 0.264545 13 1 0 2.091754 -1.156263 -0.477177 14 1 0 1.325536 -1.155140 1.210921 15 1 0 -0.070861 -1.066021 -1.537354 16 1 0 -0.153442 1.053917 -1.495881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2830383 3.8757501 2.4409097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9086098012 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112928028054 A.U. after 15 cycles Convg = 0.1589D-08 -V/T = 1.0053 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 -0.001221582 0.017835733 -0.001934488 2 6 -0.003596320 0.000839740 -0.003704202 3 6 -0.008237781 -0.019420327 0.006585887 4 6 0.012266138 -0.006584987 -0.003915477 5 1 -0.000193390 0.001249266 0.000517945 6 1 -0.001111968 0.000207086 -0.001134751 7 1 0.001575282 -0.000139578 -0.000101613 8 1 -0.001754840 -0.000119910 0.000741770 9 6 0.001954196 -0.001954689 0.005705969 10 1 -0.000138887 -0.000428025 -0.000828145 11 1 0.000470440 -0.000592470 -0.001945649 12 6 0.002114017 0.005526420 -0.000311964 13 1 -0.002046897 -0.000571557 -0.001684897 14 1 -0.000544334 -0.000153530 0.000396928 15 1 0.000898208 0.002003706 0.003312259 16 1 -0.000432284 0.002303123 -0.001699572 ------------------------------------------------------------------- Cartesian Forces: Max 0.019420327 RMS 0.004940033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019759195 RMS 0.002859980 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06579 -0.00644 0.00597 0.00647 0.01114 Eigenvalues --- 0.01200 0.01358 0.01532 0.02034 0.02300 Eigenvalues --- 0.02322 0.02769 0.02895 0.03216 0.03543 Eigenvalues --- 0.03923 0.04547 0.05928 0.06185 0.06557 Eigenvalues --- 0.06940 0.07031 0.07445 0.08135 0.08499 Eigenvalues --- 0.09692 0.10118 0.15391 0.27596 0.27709 Eigenvalues --- 0.30478 0.31568 0.33071 0.33216 0.33462 Eigenvalues --- 0.34817 0.37205 0.38122 0.41441 0.47084 Eigenvalues --- 0.53910 0.96089 Eigenvectors required to have negative eigenvalues: R5 R10 R15 D43 D32 1 0.50257 0.46762 0.19671 -0.19150 0.18823 D40 D41 R14 D42 D36 1 0.18477 -0.18347 0.17370 -0.16044 0.15382 RFO step: Lambda0=3.286982212D-05 Lambda=-8.74062161D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.06551009 RMS(Int)= 0.00339951 Iteration 2 RMS(Cart)= 0.00358171 RMS(Int)= 0.00100305 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00100303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61129 -0.00347 0.00000 -0.00822 -0.00849 2.60280 R2 2.67831 -0.01976 0.00000 -0.08599 -0.08560 2.59271 R3 2.08103 -0.00047 0.00000 -0.00027 -0.00027 2.08077 R4 2.07789 0.00049 0.00000 0.00937 0.01006 2.08795 R5 4.00370 -0.00119 0.00000 -0.05619 -0.05760 3.94609 R6 4.53420 0.00139 0.00000 -0.04945 -0.04974 4.48446 R7 2.08479 -0.00147 0.00000 -0.00945 -0.00945 2.07535 R8 2.62847 -0.01520 0.00000 -0.04181 -0.04114 2.58733 R9 2.07347 0.00105 0.00000 0.01475 0.01533 2.08880 R10 4.04600 0.00143 0.00000 -0.02770 -0.02823 4.01777 R11 4.53503 0.00101 0.00000 -0.00083 -0.00091 4.53411 R12 2.07705 0.00053 0.00000 0.00435 0.00435 2.08140 R13 2.07947 0.00039 0.00000 0.01111 0.01111 2.09058 R14 4.95776 -0.00191 0.00000 -0.09196 -0.09194 4.86582 R15 4.84244 -0.00093 0.00000 -0.02763 -0.02688 4.81556 R16 2.07678 0.00010 0.00000 0.00105 0.00105 2.07784 R17 2.08384 -0.00239 0.00000 -0.00418 -0.00371 2.08013 R18 2.61462 -0.00757 0.00000 -0.00542 -0.00578 2.60884 R19 2.08137 -0.00088 0.00000 -0.00656 -0.00656 2.07481 R20 2.07685 -0.00018 0.00000 0.00811 0.00858 2.08544 A1 2.11393 0.00142 0.00000 -0.00815 -0.00850 2.10543 A2 2.08756 0.00023 0.00000 0.01792 0.01809 2.10565 A3 2.06638 -0.00145 0.00000 -0.00677 -0.00683 2.05955 A4 2.11141 -0.00125 0.00000 -0.04620 -0.04606 2.06535 A5 1.71754 0.00099 0.00000 0.05826 0.05703 1.77457 A6 1.53319 0.00127 0.00000 0.09425 0.09472 1.62791 A7 2.11036 -0.00035 0.00000 0.01732 0.01790 2.12826 A8 1.48217 -0.00060 0.00000 -0.04403 -0.04187 1.44029 A9 1.98356 0.00176 0.00000 0.03523 0.03543 2.01899 A10 1.60254 -0.00126 0.00000 -0.08593 -0.08557 1.51697 A11 2.09284 -0.00005 0.00000 -0.02422 -0.02411 2.06872 A12 1.70121 0.00335 0.00000 0.04623 0.04400 1.74521 A13 1.54690 0.00288 0.00000 0.01427 0.01257 1.55946 A14 2.09394 0.00136 0.00000 0.05597 0.05539 2.14933 A15 1.49704 -0.00127 0.00000 -0.02827 -0.02752 1.46952 A16 2.03868 -0.00180 0.00000 -0.03637 -0.03595 2.00273 A17 1.51938 0.00033 0.00000 0.01773 0.01630 1.53569 A18 1.98574 -0.00042 0.00000 0.01722 0.01580 2.00154 A19 2.13238 -0.00095 0.00000 -0.01987 -0.01939 2.11299 A20 2.04742 0.00088 0.00000 0.05077 0.05040 2.09782 A21 2.08682 0.00029 0.00000 -0.02724 -0.02762 2.05920 A22 1.57973 0.00143 0.00000 -0.01389 -0.01289 1.56684 A23 1.93525 -0.00322 0.00000 -0.01790 -0.01998 1.91527 A24 1.40015 0.00061 0.00000 -0.03259 -0.03185 1.36831 A25 1.30428 0.00046 0.00000 0.01662 0.01709 1.32137 A26 2.34988 -0.00249 0.00000 0.00206 -0.00079 2.34909 A27 2.00954 0.00007 0.00000 0.00512 0.00465 2.01419 A28 2.10342 0.00021 0.00000 -0.00975 -0.01025 2.09317 A29 2.08765 0.00037 0.00000 0.01321 0.01420 2.10184 A30 1.91972 -0.00241 0.00000 -0.01678 -0.01747 1.90225 A31 1.59735 -0.00051 0.00000 -0.02790 -0.02898 1.56837 A32 2.35459 -0.00225 0.00000 -0.01513 -0.01954 2.33505 A33 1.37818 0.00008 0.00000 0.02909 0.03094 1.40912 A34 1.34242 0.00056 0.00000 -0.05102 -0.04929 1.29312 A35 2.09231 0.00118 0.00000 -0.02022 -0.02040 2.07191 A36 2.09451 -0.00044 0.00000 0.02058 0.02073 2.11524 A37 2.00379 0.00001 0.00000 0.02241 0.02137 2.02516 A38 3.64355 0.00091 0.00000 0.11157 0.11263 3.75617 A39 2.13691 -0.00105 0.00000 -0.03673 -0.03665 2.10025 D1 2.92829 0.00172 0.00000 0.05387 0.05122 2.97951 D2 1.04384 0.00158 0.00000 0.01759 0.01707 1.06091 D3 1.48372 0.00150 0.00000 0.04272 0.04252 1.52624 D4 -0.65319 0.00254 0.00000 0.07945 0.07917 -0.57401 D5 -0.02316 0.00068 0.00000 0.03609 0.03407 0.01091 D6 -1.90761 0.00054 0.00000 -0.00018 -0.00009 -1.90769 D7 -1.46773 0.00046 0.00000 0.02494 0.02537 -1.44236 D8 2.67855 0.00150 0.00000 0.06167 0.06202 2.74057 D9 0.02922 0.00046 0.00000 -0.05975 -0.05968 -0.03045 D10 -2.91680 -0.00087 0.00000 -0.07845 -0.07807 -2.99487 D11 2.98292 0.00167 0.00000 -0.03955 -0.04031 2.94261 D12 0.03689 0.00033 0.00000 -0.05825 -0.05869 -0.02180 D13 -0.94566 0.00117 0.00000 0.08820 0.08981 -0.85585 D14 -3.08687 0.00074 0.00000 0.12736 0.12827 -2.95860 D15 1.17703 0.00069 0.00000 0.09672 0.09636 1.27339 D16 -0.96419 0.00027 0.00000 0.13588 0.13482 -0.82937 D17 -2.97388 -0.00126 0.00000 0.06884 0.07012 -2.90376 D18 -0.03212 0.00016 0.00000 0.09641 0.09659 0.06446 D19 -1.04914 -0.00189 0.00000 0.03546 0.03569 -1.01345 D20 1.89261 -0.00047 0.00000 0.06302 0.06216 1.95477 D21 -1.50203 -0.00106 0.00000 0.04640 0.04752 -1.45451 D22 1.43972 0.00036 0.00000 0.07396 0.07399 1.51371 D23 0.53747 0.00062 0.00000 0.09070 0.09244 0.62991 D24 -2.80396 0.00205 0.00000 0.11826 0.11891 -2.68505 D25 3.01387 0.00078 0.00000 0.05831 0.05944 3.07331 D26 0.86440 0.00072 0.00000 0.08011 0.08109 0.94549 D27 0.92202 -0.00069 0.00000 -0.00104 -0.00111 0.92090 D28 -1.22746 -0.00074 0.00000 0.02077 0.02054 -1.20692 D29 0.04281 0.00116 0.00000 -0.10100 -0.10039 -0.05758 D30 0.02278 -0.00012 0.00000 -0.16927 -0.16794 -0.14516 D31 1.85764 -0.00052 0.00000 -0.15821 -0.15776 1.69988 D32 -1.75602 0.00128 0.00000 -0.09780 -0.09686 -1.85288 D33 0.11455 0.00041 0.00000 -0.13055 -0.13109 -0.01654 D34 0.09452 -0.00086 0.00000 -0.19881 -0.19864 -0.10412 D35 1.92938 -0.00126 0.00000 -0.18776 -0.18846 1.74092 D36 -1.68429 0.00053 0.00000 -0.12735 -0.12756 -1.81185 D37 -1.76620 0.00146 0.00000 -0.06550 -0.06528 -1.83148 D38 -1.78624 0.00019 0.00000 -0.13376 -0.13282 -1.91906 D39 0.04863 -0.00022 0.00000 -0.12271 -0.12265 -0.07402 D40 2.71815 0.00158 0.00000 -0.06230 -0.06175 2.65640 D41 1.82127 -0.00022 0.00000 -0.08874 -0.08905 1.73223 D42 1.80124 -0.00149 0.00000 -0.15700 -0.15659 1.64465 D43 -2.64708 -0.00190 0.00000 -0.14595 -0.14641 -2.79350 D44 0.02244 -0.00010 0.00000 -0.08554 -0.08552 -0.06308 Item Value Threshold Converged? Maximum Force 0.019759 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.294199 0.001800 NO RMS Displacement 0.065428 0.001200 NO Predicted change in Energy=-5.633012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219542 0.897228 0.124395 2 6 0 0.054061 0.580316 -0.293428 3 6 0 -0.913869 3.178137 -0.507805 4 6 0 -1.697884 2.177112 -0.000004 5 1 0 -1.813787 0.177740 0.708878 6 1 0 -2.663734 2.457402 0.460912 7 1 0 -1.246580 4.224672 -0.381866 8 1 0 0.457770 -0.415520 -0.036283 9 6 0 0.710462 3.105501 0.862096 10 1 0 1.232218 3.876946 0.277594 11 1 0 0.057993 3.481878 1.664774 12 6 0 1.217182 1.822486 0.916808 13 1 0 2.101206 1.578341 0.313180 14 1 0 1.030143 1.170715 1.787478 15 1 0 0.524014 1.076932 -1.152855 16 1 0 -0.186002 3.020183 -1.319225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377342 0.000000 3 C 2.386558 2.780561 0.000000 4 C 1.372003 2.388549 1.369158 0.000000 5 H 1.101095 2.157670 3.360439 2.124485 0.000000 6 H 2.152459 3.388051 2.126005 1.106287 2.445558 7 H 3.365846 3.870506 1.105348 2.131195 4.229551 8 H 2.136000 1.104895 3.875319 3.371929 2.463167 9 C 3.024167 2.853534 2.126114 2.721260 3.868733 10 H 3.861776 3.547096 2.389744 3.398822 4.811265 11 H 3.268835 3.500519 2.399349 2.749001 3.915945 12 C 2.724269 2.088183 2.899774 3.076348 3.454735 13 H 3.395132 2.356869 3.510561 3.858717 4.176773 14 H 2.811000 2.373073 3.616248 3.413219 3.199581 15 H 2.168789 1.098226 2.626529 2.734281 3.120883 16 H 2.767523 2.657601 1.101427 2.176442 3.852579 6 7 8 9 10 6 H 0.000000 7 H 2.416990 0.000000 8 H 4.271378 4.955362 0.000000 9 C 3.459216 2.574879 3.642598 0.000000 10 H 4.150560 2.588482 4.373048 1.099545 0.000000 11 H 3.147480 2.538186 4.271197 1.100758 1.859879 12 C 3.958846 3.677931 2.548285 1.380538 2.151657 13 H 4.847600 4.323636 2.607391 2.137216 2.457639 14 H 4.130383 4.383626 2.483919 2.168392 3.105522 15 H 3.830362 3.692925 1.865083 2.865289 3.223013 16 H 3.102381 1.858564 3.723498 2.359892 2.301135 11 12 13 14 15 11 H 0.000000 12 C 2.157952 0.000000 13 H 3.102415 1.097940 0.000000 14 H 2.510301 1.103565 1.867321 0.000000 15 H 3.733627 2.306477 2.210928 2.985049 0.000000 16 H 3.029348 2.898836 3.158319 3.814597 2.075579 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 -1.142472 -0.855693 0.285928 2 6 0 -0.162313 -1.422843 -0.498100 3 6 0 -0.587011 1.325072 -0.508670 4 6 0 -1.359028 0.498924 0.263380 5 1 0 -1.656142 -1.448578 1.058612 6 1 0 -2.048336 0.964429 0.992784 7 1 0 -0.637780 2.414656 -0.329719 8 1 0 0.086243 -2.487520 -0.338488 9 6 0 1.335703 0.877572 0.280806 10 1 0 1.793069 1.536490 -0.471286 11 1 0 1.064770 1.362380 1.231187 12 6 0 1.555752 -0.484311 0.228478 13 1 0 2.131555 -0.893659 -0.611972 14 1 0 1.523756 -1.103958 1.141095 15 1 0 0.102850 -1.014647 -1.482561 16 1 0 -0.203766 1.038080 -1.500588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4971261 3.8509523 2.4740156 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6409715275 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113858364332 A.U. after 14 cycles Convg = 0.9612D-08 -V/T = 1.0053 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 -0.001225256 -0.022477744 0.004154293 2 6 0.009938888 -0.011684029 0.002088673 3 6 0.010234224 0.022642819 -0.005480900 4 6 -0.020544086 0.016843071 0.004359046 5 1 0.000669411 -0.002876268 -0.000120791 6 1 0.000969059 -0.002786681 0.000714283 7 1 0.001815649 -0.002004340 -0.002507474 8 1 0.000878150 0.002945500 -0.002324158 9 6 -0.004784290 0.004159849 0.001293503 10 1 0.000115448 0.000512526 -0.000065129 11 1 0.001880262 -0.000101087 0.000477447 12 6 -0.002519717 -0.004674003 0.000589106 13 1 0.004292188 -0.001016479 0.001862763 14 1 0.000914748 0.002926404 -0.001510567 15 1 -0.001167573 -0.001720272 -0.003819326 16 1 -0.001467107 -0.000689266 0.000289230 ------------------------------------------------------------------- Cartesian Forces: Max 0.022642819 RMS 0.006941705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030154157 RMS 0.004203917 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06569 -0.00446 0.00635 0.00826 0.01132 Eigenvalues --- 0.01240 0.01393 0.01572 0.02117 0.02306 Eigenvalues --- 0.02362 0.02836 0.02899 0.03225 0.03562 Eigenvalues --- 0.03992 0.04622 0.05962 0.06193 0.06545 Eigenvalues --- 0.06875 0.07103 0.07452 0.08141 0.08619 Eigenvalues --- 0.09751 0.10190 0.15420 0.27605 0.27813 Eigenvalues --- 0.30697 0.31586 0.33079 0.33218 0.33533 Eigenvalues --- 0.34793 0.37343 0.38151 0.42245 0.47111 Eigenvalues --- 0.55850 0.96512 Eigenvectors required to have negative eigenvalues: R5 R10 D43 R15 D32 1 -0.50151 -0.46877 0.19542 -0.19519 -0.18965 D40 D41 R14 D42 D36 1 -0.18553 0.18328 -0.16818 0.16530 -0.15395 RFO step: Lambda0=1.330055953D-05 Lambda=-6.72811959D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.05376732 RMS(Int)= 0.00389696 Iteration 2 RMS(Cart)= 0.00281654 RMS(Int)= 0.00141702 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00141696 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60280 0.00993 0.00000 0.01887 0.01996 2.62276 R2 2.59271 0.03015 0.00000 0.07964 0.08005 2.67276 R3 2.08077 0.00145 0.00000 0.00061 0.00061 2.08138 R4 2.08795 -0.00440 0.00000 -0.01558 -0.01498 2.07297 R5 3.94609 0.00373 0.00000 0.07253 0.07181 4.01790 R6 4.48446 -0.00128 0.00000 -0.00374 -0.00389 4.48056 R7 2.07535 0.00171 0.00000 0.00427 0.00427 2.07961 R8 2.58733 0.01976 0.00000 0.02735 0.02667 2.61400 R9 2.08880 -0.00410 0.00000 -0.00296 -0.00184 2.08697 R10 4.01777 0.00129 0.00000 -0.08857 -0.09047 3.92730 R11 4.53411 -0.00109 0.00000 0.02778 0.02696 4.56107 R12 2.08140 -0.00108 0.00000 -0.00020 -0.00020 2.08119 R13 2.09058 -0.00125 0.00000 -0.00921 -0.00921 2.08137 R14 4.86582 0.00151 0.00000 -0.07383 -0.07316 4.79266 R15 4.81556 0.00177 0.00000 0.06868 0.06915 4.88471 R16 2.07784 0.00045 0.00000 0.00278 0.00278 2.08062 R17 2.08013 -0.00011 0.00000 -0.00242 -0.00101 2.07912 R18 2.60884 0.01007 0.00000 0.00440 0.00388 2.61272 R19 2.07481 0.00266 0.00000 0.00722 0.00722 2.08203 R20 2.08544 -0.00173 0.00000 -0.00322 -0.00228 2.08316 A1 2.10543 -0.00029 0.00000 0.00914 0.01032 2.11575 A2 2.10565 -0.00218 0.00000 -0.03175 -0.03245 2.07320 A3 2.05955 0.00218 0.00000 0.02151 0.02080 2.08035 A4 2.06535 0.00190 0.00000 0.04480 0.04462 2.10997 A5 1.77457 -0.00249 0.00000 -0.04027 -0.04175 1.73282 A6 1.62791 -0.00270 0.00000 0.00329 0.00222 1.63014 A7 2.12826 0.00056 0.00000 -0.03193 -0.03114 2.09712 A8 1.44029 0.00167 0.00000 -0.01104 -0.01012 1.43017 A9 2.01899 -0.00247 0.00000 -0.00418 -0.00464 2.01435 A10 1.51697 0.00175 0.00000 0.00690 0.00691 1.52388 A11 2.06872 0.00197 0.00000 0.03542 0.03509 2.10381 A12 1.74521 -0.00322 0.00000 -0.02893 -0.03132 1.71389 A13 1.55946 -0.00264 0.00000 -0.06691 -0.06673 1.49273 A14 2.14933 -0.00100 0.00000 -0.01180 -0.01211 2.13722 A15 1.46952 0.00173 0.00000 0.05428 0.05546 1.52498 A16 2.00273 -0.00068 0.00000 -0.03855 -0.03795 1.96478 A17 1.53569 0.00081 0.00000 0.06119 0.06234 1.59803 A18 2.00154 0.00094 0.00000 0.06772 0.06586 2.06741 A19 2.11299 -0.00127 0.00000 -0.00411 -0.00509 2.10791 A20 2.09782 -0.00229 0.00000 -0.04828 -0.04817 2.04965 A21 2.05920 0.00330 0.00000 0.05398 0.05464 2.11384 A22 1.56684 -0.00135 0.00000 -0.02829 -0.02840 1.53844 A23 1.91527 0.00393 0.00000 -0.00319 -0.00541 1.90986 A24 1.36831 -0.00107 0.00000 -0.07754 -0.07633 1.29198 A25 1.32137 -0.00016 0.00000 0.09688 0.09804 1.41941 A26 2.34909 0.00278 0.00000 0.00861 0.00028 2.34937 A27 2.01419 -0.00011 0.00000 0.00228 0.00104 2.01523 A28 2.09317 -0.00070 0.00000 -0.00995 -0.00938 2.08379 A29 2.10184 0.00015 0.00000 -0.00276 -0.00228 2.09957 A30 1.90225 0.00409 0.00000 0.02972 0.02633 1.92858 A31 1.56837 0.00003 0.00000 0.02245 0.02354 1.59191 A32 2.33505 0.00310 0.00000 0.01322 0.00900 2.34405 A33 1.40912 -0.00079 0.00000 0.03611 0.03656 1.44568 A34 1.29312 -0.00029 0.00000 -0.04460 -0.04383 1.24929 A35 2.07191 -0.00033 0.00000 0.02274 0.02131 2.09322 A36 2.11524 -0.00015 0.00000 -0.00746 -0.00567 2.10957 A37 2.02516 -0.00043 0.00000 -0.02336 -0.02358 2.00157 A38 3.75617 -0.00214 0.00000 -0.02864 -0.02892 3.72726 A39 2.10025 0.00014 0.00000 -0.01285 -0.01389 2.08637 D1 2.97951 -0.00275 0.00000 -0.02837 -0.03044 2.94907 D2 1.06091 -0.00267 0.00000 -0.02974 -0.02976 1.03115 D3 1.52624 -0.00318 0.00000 -0.01731 -0.01954 1.50670 D4 -0.57401 -0.00332 0.00000 -0.00446 -0.00565 -0.57966 D5 0.01091 -0.00094 0.00000 -0.02299 -0.02370 -0.01279 D6 -1.90769 -0.00085 0.00000 -0.02436 -0.02302 -1.93071 D7 -1.44236 -0.00137 0.00000 -0.01193 -0.01280 -1.45516 D8 2.74057 -0.00150 0.00000 0.00092 0.00109 2.74166 D9 -0.03045 -0.00022 0.00000 -0.02367 -0.02280 -0.05326 D10 -2.99487 0.00118 0.00000 -0.03966 -0.03739 -3.03226 D11 2.94261 -0.00241 0.00000 -0.03405 -0.03473 2.90788 D12 -0.02180 -0.00101 0.00000 -0.05004 -0.04932 -0.07112 D13 -0.85585 -0.00125 0.00000 0.10541 0.10370 -0.75215 D14 -2.95860 -0.00173 0.00000 0.06607 0.06435 -2.89425 D15 1.27339 -0.00047 0.00000 0.07154 0.07107 1.34445 D16 -0.82937 -0.00095 0.00000 0.03220 0.03172 -0.79765 D17 -2.90376 0.00161 0.00000 -0.03812 -0.03558 -2.93934 D18 0.06446 -0.00030 0.00000 -0.03242 -0.03081 0.03365 D19 -1.01345 0.00223 0.00000 -0.03763 -0.03641 -1.04986 D20 1.95477 0.00032 0.00000 -0.03193 -0.03164 1.92313 D21 -1.45451 0.00199 0.00000 -0.01569 -0.01369 -1.46820 D22 1.51371 0.00008 0.00000 -0.00999 -0.00892 1.50479 D23 0.62991 0.00085 0.00000 0.01477 0.01557 0.64548 D24 -2.68505 -0.00106 0.00000 0.02047 0.02034 -2.66472 D25 3.07331 -0.00065 0.00000 0.09861 0.09760 -3.11227 D26 0.94549 -0.00018 0.00000 0.12199 0.12029 1.06578 D27 0.92090 0.00046 0.00000 0.10127 0.10130 1.02220 D28 -1.20692 0.00092 0.00000 0.12465 0.12398 -1.08294 D29 -0.05758 -0.00086 0.00000 -0.12656 -0.12802 -0.18560 D30 -0.14516 0.00064 0.00000 -0.16592 -0.16583 -0.31099 D31 1.69988 0.00157 0.00000 -0.07020 -0.07100 1.62888 D32 -1.85288 -0.00105 0.00000 -0.09779 -0.09794 -1.95082 D33 -0.01654 -0.00167 0.00000 -0.21538 -0.21685 -0.23339 D34 -0.10412 -0.00017 0.00000 -0.25473 -0.25466 -0.35878 D35 1.74092 0.00077 0.00000 -0.15902 -0.15983 1.58109 D36 -1.81185 -0.00186 0.00000 -0.18660 -0.18677 -1.99861 D37 -1.83148 -0.00144 0.00000 -0.08423 -0.08490 -1.91638 D38 -1.91906 0.00006 0.00000 -0.12358 -0.12271 -2.04177 D39 -0.07402 0.00100 0.00000 -0.02786 -0.02788 -0.10190 D40 2.65640 -0.00163 0.00000 -0.05545 -0.05482 2.60159 D41 1.73223 0.00039 0.00000 -0.05643 -0.05746 1.67477 D42 1.64465 0.00189 0.00000 -0.09578 -0.09526 1.54938 D43 -2.79350 0.00283 0.00000 -0.00007 -0.00043 -2.79393 D44 -0.06308 0.00020 0.00000 -0.02765 -0.02737 -0.09045 Item Value Threshold Converged? Maximum Force 0.030154 0.000450 NO RMS Force 0.004204 0.000300 NO Maximum Displacement 0.173432 0.001800 NO RMS Displacement 0.055122 0.001200 NO Predicted change in Energy=-4.710052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223638 0.891190 0.144968 2 6 0 0.039781 0.519144 -0.292793 3 6 0 -0.866738 3.203384 -0.520082 4 6 0 -1.686720 2.220093 0.003559 5 1 0 -1.801681 0.183368 0.759769 6 1 0 -2.654085 2.472314 0.465839 7 1 0 -1.154804 4.267555 -0.455271 8 1 0 0.464445 -0.455945 -0.024098 9 6 0 0.651462 3.108337 0.895935 10 1 0 1.153226 3.929377 0.360801 11 1 0 -0.004522 3.414811 1.724337 12 6 0 1.214408 1.845613 0.882529 13 1 0 2.102639 1.646245 0.261903 14 1 0 1.085962 1.159997 1.736126 15 1 0 0.480571 0.997874 -1.180253 16 1 0 -0.156654 3.006712 -1.338620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387905 0.000000 3 C 2.432265 2.842284 0.000000 4 C 1.414364 2.441691 1.383268 0.000000 5 H 1.101420 2.147467 3.410664 2.175619 0.000000 6 H 2.156175 3.412815 2.168204 1.101414 2.460134 7 H 3.429996 3.937515 1.104375 2.164616 4.309914 8 H 2.166328 1.096966 3.925396 3.433577 2.481632 9 C 2.999282 2.913957 2.078237 2.655636 3.819934 10 H 3.863502 3.646455 2.320189 3.333851 4.787821 11 H 3.217035 3.529258 2.413614 2.686674 3.821308 12 C 2.720108 2.126182 2.853424 3.054401 3.446001 13 H 3.412902 2.415249 3.442874 3.841261 4.198999 14 H 2.817498 2.371013 3.616482 3.437056 3.200868 15 H 2.161463 1.100484 2.667459 2.755428 3.104156 16 H 2.795519 2.705612 1.101319 2.182044 3.883378 6 7 8 9 10 6 H 0.000000 7 H 2.513797 0.000000 8 H 4.305806 5.011919 0.000000 9 C 3.393545 2.536167 3.685857 0.000000 10 H 4.077950 2.471304 4.455739 1.101018 0.000000 11 H 3.080958 2.607876 4.273137 1.100223 1.861286 12 C 3.941018 3.642620 2.584876 1.382591 2.148956 13 H 4.832226 4.242234 2.680425 2.155371 2.474643 14 H 4.162182 4.413635 2.468996 2.165811 3.092815 15 H 3.835317 3.727045 1.857564 2.965436 3.379500 16 H 3.127109 1.834757 3.755493 2.378364 2.335622 11 12 13 14 15 11 H 0.000000 12 C 2.157965 0.000000 13 H 3.115552 1.101762 0.000000 14 H 2.504691 1.102360 1.855641 0.000000 15 H 3.809664 2.347817 2.265238 2.982960 0.000000 16 H 3.093767 2.856828 3.084956 3.795855 2.113425 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 -1.290589 -0.614835 0.310063 2 6 0 -0.483829 -1.416610 -0.485283 3 6 0 -0.260261 1.416265 -0.543734 4 6 0 -1.201113 0.795744 0.258254 5 1 0 -1.884204 -1.086541 1.108962 6 1 0 -1.792845 1.368980 0.989258 7 1 0 -0.062452 2.498059 -0.442559 8 1 0 -0.425533 -2.499132 -0.317699 9 6 0 1.447191 0.609930 0.324310 10 1 0 2.044837 1.208556 -0.380466 11 1 0 1.258480 1.078830 1.301557 12 6 0 1.422846 -0.766360 0.194729 13 1 0 1.918793 -1.246563 -0.663944 14 1 0 1.299561 -1.415450 1.077157 15 1 0 -0.184294 -1.077182 -1.488344 16 1 0 0.022182 1.025638 -1.533956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3386981 3.9116596 2.4708063 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2620052045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113030836481 A.U. after 15 cycles Convg = 0.2629D-08 -V/T = 1.0053 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 0.000798805 0.013563718 -0.004320537 2 6 -0.005292415 0.009381241 0.002617083 3 6 -0.000550835 0.004248569 0.001228418 4 6 0.005511219 -0.022659128 0.001031952 5 1 -0.001706740 0.001722330 -0.000878663 6 1 0.001669820 0.001815347 0.000392725 7 1 -0.001803434 -0.003165937 0.000717722 8 1 -0.000714634 -0.000389874 0.000061230 9 6 -0.000926628 0.003432950 -0.003602254 10 1 0.001264575 0.001071311 0.001258679 11 1 0.001203799 -0.000143038 0.000407275 12 6 0.000891704 -0.007421363 0.001230021 13 1 -0.000225913 0.000944437 0.001108505 14 1 -0.000400984 0.002226018 -0.000677996 15 1 0.000156131 -0.001621823 -0.001467385 16 1 0.000125531 -0.003004759 0.000893226 ------------------------------------------------------------------- Cartesian Forces: Max 0.022659128 RMS 0.004631412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020120583 RMS 0.002366136 Search for a saddle point. Step number 24 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 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06598 -0.00381 0.00708 0.00926 0.01129 Eigenvalues --- 0.01257 0.01382 0.01568 0.02171 0.02333 Eigenvalues --- 0.02407 0.02814 0.02884 0.03220 0.03545 Eigenvalues --- 0.03996 0.04586 0.06062 0.06213 0.06534 Eigenvalues --- 0.06902 0.07072 0.07440 0.08075 0.08769 Eigenvalues --- 0.09750 0.10403 0.15382 0.27557 0.27788 Eigenvalues --- 0.30774 0.31602 0.33059 0.33218 0.33378 Eigenvalues --- 0.34728 0.37521 0.38106 0.43053 0.47149 Eigenvalues --- 0.56784 0.96440 Eigenvectors required to have negative eigenvalues: R5 R10 D32 D43 R15 1 -0.49249 -0.47355 -0.20018 0.19305 -0.19132 D40 D41 R14 D36 D42 1 -0.19035 0.17490 -0.17454 -0.17142 0.15207 RFO step: Lambda0=1.196129805D-04 Lambda=-4.27811740D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.05539320 RMS(Int)= 0.00350103 Iteration 2 RMS(Cart)= 0.00284426 RMS(Int)= 0.00132360 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00132359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62276 -0.00584 0.00000 -0.02385 -0.02416 2.59860 R2 2.67276 -0.02012 0.00000 -0.06616 -0.06539 2.60737 R3 2.08138 -0.00070 0.00000 0.00472 0.00472 2.08610 R4 2.07297 0.00136 0.00000 0.01698 0.01873 2.09170 R5 4.01790 -0.00105 0.00000 0.04429 0.04354 4.06145 R6 4.48056 0.00126 0.00000 -0.01983 -0.02068 4.45989 R7 2.07961 0.00054 0.00000 0.00121 0.00121 2.08083 R8 2.61400 -0.00048 0.00000 0.01788 0.01899 2.63299 R9 2.08697 -0.00109 0.00000 -0.01976 -0.01874 2.06822 R10 3.92730 -0.00088 0.00000 0.03615 0.03530 3.96260 R11 4.56107 0.00110 0.00000 0.04596 0.04594 4.60701 R12 2.08119 -0.00005 0.00000 -0.00113 -0.00113 2.08007 R13 2.08137 -0.00089 0.00000 -0.00110 -0.00110 2.08028 R14 4.79266 -0.00113 0.00000 0.01183 0.01173 4.80439 R15 4.88471 -0.00134 0.00000 0.00491 0.00482 4.88953 R16 2.08062 0.00076 0.00000 0.00552 0.00552 2.08614 R17 2.07912 -0.00105 0.00000 -0.00204 -0.00103 2.07809 R18 2.61272 0.00028 0.00000 -0.00313 -0.00373 2.60899 R19 2.08203 -0.00098 0.00000 -0.00597 -0.00597 2.07606 R20 2.08316 -0.00263 0.00000 -0.00749 -0.00708 2.07607 A1 2.11575 0.00094 0.00000 0.01594 0.01508 2.13083 A2 2.07320 0.00192 0.00000 0.01591 0.01632 2.08952 A3 2.08035 -0.00269 0.00000 -0.03336 -0.03308 2.04728 A4 2.10997 -0.00118 0.00000 -0.04258 -0.04250 2.06747 A5 1.73282 0.00186 0.00000 0.03111 0.02905 1.76187 A6 1.63014 0.00134 0.00000 0.05620 0.05513 1.68527 A7 2.09712 0.00009 0.00000 0.05903 0.05813 2.15526 A8 1.43017 -0.00002 0.00000 -0.06047 -0.05944 1.37074 A9 2.01435 0.00041 0.00000 -0.02989 -0.02913 1.98522 A10 1.52388 0.00074 0.00000 0.03916 0.03673 1.56061 A11 2.10381 -0.00044 0.00000 0.02107 0.02234 2.12615 A12 1.71389 0.00091 0.00000 -0.00643 -0.00834 1.70554 A13 1.49273 0.00142 0.00000 -0.03134 -0.03262 1.46011 A14 2.13722 -0.00220 0.00000 -0.09112 -0.09121 2.04601 A15 1.52498 -0.00003 0.00000 0.03265 0.03334 1.55832 A16 1.96478 0.00212 0.00000 0.07358 0.07252 2.03730 A17 1.59803 0.00008 0.00000 0.00026 0.00135 1.59938 A18 2.06741 -0.00028 0.00000 0.00328 -0.00230 2.06511 A19 2.10791 0.00140 0.00000 0.00527 0.00573 2.11363 A20 2.04965 0.00136 0.00000 0.04814 0.04766 2.09731 A21 2.11384 -0.00269 0.00000 -0.05555 -0.05575 2.05809 A22 1.53844 0.00130 0.00000 0.03196 0.03256 1.57101 A23 1.90986 -0.00243 0.00000 -0.01792 -0.01975 1.89012 A24 1.29198 0.00159 0.00000 -0.00341 -0.00153 1.29044 A25 1.41941 0.00092 0.00000 0.04349 0.04419 1.46360 A26 2.34937 -0.00249 0.00000 -0.02656 -0.02989 2.31948 A27 2.01523 -0.00033 0.00000 -0.01180 -0.01259 2.00265 A28 2.08379 0.00085 0.00000 0.00991 0.00973 2.09352 A29 2.09957 -0.00054 0.00000 -0.00743 -0.00623 2.09334 A30 1.92858 -0.00233 0.00000 -0.00703 -0.00805 1.92053 A31 1.59191 0.00079 0.00000 0.02247 0.02236 1.61427 A32 2.34405 -0.00198 0.00000 -0.01798 -0.02449 2.31956 A33 1.44568 0.00084 0.00000 0.06770 0.06924 1.51492 A34 1.24929 0.00146 0.00000 -0.06540 -0.06535 1.18394 A35 2.09322 0.00071 0.00000 0.00826 0.00932 2.10254 A36 2.10957 -0.00164 0.00000 -0.01927 -0.01927 2.09030 A37 2.00157 0.00097 0.00000 0.01844 0.01732 2.01890 A38 3.72726 0.00143 0.00000 0.11522 0.11327 3.84053 A39 2.08637 0.00114 0.00000 0.08299 0.08340 2.16976 D1 2.94907 0.00150 0.00000 -0.06616 -0.06812 2.88095 D2 1.03115 0.00154 0.00000 -0.03770 -0.03821 0.99295 D3 1.50670 0.00070 0.00000 -0.02990 -0.03058 1.47613 D4 -0.57966 -0.00044 0.00000 -0.11289 -0.11398 -0.69364 D5 -0.01279 0.00067 0.00000 -0.05304 -0.05409 -0.06689 D6 -1.93071 0.00071 0.00000 -0.02458 -0.02418 -1.95489 D7 -1.45516 -0.00012 0.00000 -0.01678 -0.01655 -1.47171 D8 2.74166 -0.00127 0.00000 -0.09977 -0.09995 2.64171 D9 -0.05326 -0.00028 0.00000 0.01606 0.01576 -0.03749 D10 -3.03226 -0.00054 0.00000 0.03584 0.03685 -2.99541 D11 2.90788 0.00102 0.00000 0.00789 0.00691 2.91479 D12 -0.07112 0.00075 0.00000 0.02767 0.02800 -0.04313 D13 -0.75215 0.00039 0.00000 0.09842 0.09922 -0.65293 D14 -2.89425 -0.00013 0.00000 0.08091 0.08086 -2.81340 D15 1.34445 0.00068 0.00000 0.16588 0.16784 1.51229 D16 -0.79765 0.00016 0.00000 0.14836 0.14948 -0.64817 D17 -2.93934 -0.00185 0.00000 -0.01183 -0.01083 -2.95018 D18 0.03365 -0.00117 0.00000 -0.02239 -0.02191 0.01174 D19 -1.04986 -0.00117 0.00000 -0.01540 -0.01547 -1.06533 D20 1.92313 -0.00050 0.00000 -0.02597 -0.02654 1.89658 D21 -1.46820 -0.00097 0.00000 0.00463 0.00499 -1.46321 D22 1.50479 -0.00030 0.00000 -0.00594 -0.00609 1.49870 D23 0.64548 -0.00097 0.00000 -0.03981 -0.03765 0.60783 D24 -2.66472 -0.00030 0.00000 -0.05037 -0.04872 -2.71344 D25 -3.11227 -0.00071 0.00000 0.08028 0.08084 -3.03143 D26 1.06578 -0.00171 0.00000 0.06021 0.06141 1.12719 D27 1.02220 0.00140 0.00000 0.17382 0.17425 1.19645 D28 -1.08294 0.00040 0.00000 0.15376 0.15482 -0.92812 D29 -0.18560 0.00035 0.00000 -0.09199 -0.09228 -0.27788 D30 -0.31099 -0.00024 0.00000 -0.17264 -0.17133 -0.48232 D31 1.62888 0.00012 0.00000 -0.06392 -0.06442 1.56446 D32 -1.95082 0.00049 0.00000 -0.03976 -0.04040 -1.99122 D33 -0.23339 0.00157 0.00000 -0.13741 -0.13681 -0.37020 D34 -0.35878 0.00098 0.00000 -0.21807 -0.21586 -0.57464 D35 1.58109 0.00135 0.00000 -0.10935 -0.10895 1.47214 D36 -1.99861 0.00171 0.00000 -0.08519 -0.08493 -2.08354 D37 -1.91638 -0.00010 0.00000 -0.12456 -0.12424 -2.04062 D38 -2.04177 -0.00070 0.00000 -0.20521 -0.20329 -2.24506 D39 -0.10190 -0.00033 0.00000 -0.09649 -0.09638 -0.19828 D40 2.60159 0.00003 0.00000 -0.07233 -0.07236 2.52922 D41 1.67477 0.00005 0.00000 -0.09822 -0.09882 1.57595 D42 1.54938 -0.00054 0.00000 -0.17888 -0.17787 1.37151 D43 -2.79393 -0.00018 0.00000 -0.07016 -0.07096 -2.86489 D44 -0.09045 0.00019 0.00000 -0.04600 -0.04694 -0.13739 Item Value Threshold Converged? Maximum Force 0.020121 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.222782 0.001800 NO RMS Displacement 0.056023 0.001200 NO Predicted change in Energy=-2.792692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233477 0.908429 0.122999 2 6 0 0.021820 0.526773 -0.288729 3 6 0 -0.863469 3.204738 -0.526057 4 6 0 -1.684560 2.205871 -0.007009 5 1 0 -1.841479 0.219966 0.735362 6 1 0 -2.636582 2.509455 0.454864 7 1 0 -1.138176 4.262849 -0.473367 8 1 0 0.419021 -0.445150 0.061671 9 6 0 0.644780 3.113378 0.927866 10 1 0 1.131590 3.996519 0.478692 11 1 0 -0.034834 3.337348 1.762884 12 6 0 1.251295 1.875825 0.846003 13 1 0 2.114749 1.721325 0.184560 14 1 0 1.156952 1.166023 1.679205 15 1 0 0.494875 0.891564 -1.213728 16 1 0 -0.158853 2.915155 -1.320568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375119 0.000000 3 C 2.414791 2.830470 0.000000 4 C 1.379759 2.410492 1.393318 0.000000 5 H 1.103918 2.148203 3.384752 2.125925 0.000000 6 H 2.154559 3.398686 2.142324 1.100835 2.439801 7 H 3.408352 3.916369 1.094458 2.178803 4.277915 8 H 2.136981 1.106879 3.913041 3.384920 2.450734 9 C 3.006237 2.925528 2.096915 2.668967 3.819735 10 H 3.905939 3.722857 2.369958 3.372392 4.813249 11 H 3.166325 3.480181 2.437923 2.671022 3.746710 12 C 2.762731 2.149225 2.849700 3.075030 3.509895 13 H 3.446042 2.455872 3.402245 3.834870 4.267224 14 H 2.863963 2.360070 3.619619 3.463927 3.282750 15 H 2.185023 1.101125 2.769253 2.816649 3.115854 16 H 2.695487 2.608008 1.100723 2.134550 3.784458 6 7 8 9 10 6 H 0.000000 7 H 2.486207 0.000000 8 H 4.268607 4.987622 0.000000 9 C 3.369836 2.542374 3.669384 0.000000 10 H 4.051055 2.475719 4.517752 1.103938 0.000000 11 H 3.027443 2.659837 4.172217 1.099678 1.855855 12 C 3.958544 3.626043 2.587427 1.380616 2.155595 13 H 4.823832 4.180159 2.753944 2.156646 2.495922 14 H 4.206509 4.414918 2.399341 2.149191 3.074668 15 H 3.899718 3.818448 1.849108 3.089556 3.593110 16 H 3.075044 1.868984 3.679153 2.395949 2.464129 11 12 13 14 15 11 H 0.000000 12 C 2.151941 0.000000 13 H 3.118227 1.098603 0.000000 14 H 2.478307 1.098611 1.860027 0.000000 15 H 3.888787 2.404877 2.295148 2.980392 0.000000 16 H 3.114691 2.786172 2.976559 3.713414 2.129247 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 -1.310217 -0.568634 0.310411 2 6 0 -0.526288 -1.403670 -0.450591 3 6 0 -0.235587 1.409583 -0.563111 4 6 0 -1.192968 0.804745 0.248633 5 1 0 -1.926898 -0.988043 1.124313 6 1 0 -1.735112 1.439092 0.966631 7 1 0 -0.011136 2.478444 -0.492437 8 1 0 -0.484912 -2.476991 -0.183285 9 6 0 1.465245 0.585934 0.345638 10 1 0 2.110603 1.219290 -0.287648 11 1 0 1.238237 1.005639 1.336399 12 6 0 1.439895 -0.781101 0.154139 13 1 0 1.906798 -1.227869 -0.734303 14 1 0 1.321330 -1.450604 1.017072 15 1 0 -0.257291 -1.196946 -1.498152 16 1 0 -0.002098 0.916848 -1.519294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019541 3.8515898 2.4613159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2817138027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114252794170 A.U. after 14 cycles Convg = 0.3659D-08 -V/T = 1.0053 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 -0.005228403 -0.009704376 0.005355118 2 6 0.014680844 -0.008930613 0.000278678 3 6 0.001609941 -0.011947509 0.003975597 4 6 -0.004141677 0.025746483 -0.003832732 5 1 0.000831194 -0.001500683 -0.000242176 6 1 -0.001299345 -0.002128709 0.001342908 7 1 -0.001802301 0.000459315 -0.000458585 8 1 -0.000858603 0.002830447 -0.002543138 9 6 -0.001216460 0.007182197 -0.005001920 10 1 -0.001655386 -0.001712703 -0.000877195 11 1 0.000506594 0.000139086 0.000778350 12 6 -0.003473144 -0.007575675 -0.000971636 13 1 0.000618793 0.000458668 0.000549876 14 1 0.000417741 -0.000916332 0.000644417 15 1 -0.001743812 0.002687446 0.002103594 16 1 0.002754026 0.004912956 -0.001101157 ------------------------------------------------------------------- Cartesian Forces: Max 0.025746483 RMS 0.005658839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016551009 RMS 0.002401760 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06576 -0.00237 0.00721 0.00989 0.01162 Eigenvalues --- 0.01247 0.01451 0.01567 0.02167 0.02337 Eigenvalues --- 0.02502 0.02825 0.02914 0.03225 0.03650 Eigenvalues --- 0.04120 0.04632 0.06077 0.06280 0.06569 Eigenvalues --- 0.06944 0.07036 0.07531 0.07997 0.08898 Eigenvalues --- 0.09730 0.10503 0.15414 0.27545 0.27770 Eigenvalues --- 0.30763 0.31659 0.33027 0.33223 0.33327 Eigenvalues --- 0.34601 0.37577 0.38203 0.43486 0.47504 Eigenvalues --- 0.57071 0.96554 Eigenvectors required to have negative eigenvalues: R5 R10 D32 D40 R15 1 -0.49384 -0.46993 -0.20472 -0.19620 -0.18825 D43 D36 R14 D41 A34 1 0.18695 -0.17985 -0.17527 0.16570 0.13650 RFO step: Lambda0=1.443087972D-04 Lambda=-3.25873556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06027877 RMS(Int)= 0.00533691 Iteration 2 RMS(Cart)= 0.00376488 RMS(Int)= 0.00170168 Iteration 3 RMS(Cart)= 0.00001908 RMS(Int)= 0.00170155 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00170155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59860 0.00960 0.00000 0.00977 0.00994 2.60854 R2 2.60737 0.01655 0.00000 0.02328 0.02441 2.63177 R3 2.08610 0.00034 0.00000 -0.00277 -0.00277 2.08333 R4 2.09170 -0.00286 0.00000 -0.01455 -0.01240 2.07930 R5 4.06145 -0.00249 0.00000 -0.03826 -0.03990 4.02155 R6 4.45989 -0.00151 0.00000 0.03213 0.03139 4.49128 R7 2.08083 -0.00163 0.00000 -0.00023 -0.00023 2.08059 R8 2.63299 -0.00448 0.00000 -0.01403 -0.01302 2.61997 R9 2.06822 0.00046 0.00000 0.00343 0.00490 2.07313 R10 3.96260 -0.00215 0.00000 0.02385 0.02227 3.98486 R11 4.60701 -0.00100 0.00000 -0.03508 -0.03506 4.57195 R12 2.08007 0.00127 0.00000 0.00022 0.00022 2.08028 R13 2.08028 0.00110 0.00000 0.00110 0.00110 2.08137 R14 4.80439 0.00027 0.00000 0.03732 0.03740 4.84179 R15 4.88953 -0.00068 0.00000 -0.02155 -0.02166 4.86787 R16 2.08614 -0.00174 0.00000 -0.00418 -0.00418 2.08196 R17 2.07809 0.00118 0.00000 -0.00230 -0.00107 2.07702 R18 2.60899 0.00646 0.00000 0.00560 0.00451 2.61350 R19 2.07606 0.00009 0.00000 0.00273 0.00273 2.07879 R20 2.07607 0.00221 0.00000 -0.00092 0.00051 2.07658 A1 2.13083 -0.00153 0.00000 -0.00983 -0.01020 2.12063 A2 2.08952 -0.00097 0.00000 -0.00426 -0.00403 2.08549 A3 2.04728 0.00247 0.00000 0.01546 0.01535 2.06263 A4 2.06747 0.00057 0.00000 0.02001 0.01933 2.08679 A5 1.76187 -0.00093 0.00000 -0.01032 -0.01298 1.74889 A6 1.68527 -0.00024 0.00000 -0.05832 -0.05903 1.62624 A7 2.15526 -0.00129 0.00000 -0.02981 -0.02977 2.12548 A8 1.37074 0.00105 0.00000 0.05270 0.05399 1.42473 A9 1.98522 0.00072 0.00000 0.01183 0.01301 1.99823 A10 1.56061 -0.00088 0.00000 -0.00815 -0.00730 1.55331 A11 2.12615 -0.00355 0.00000 -0.02078 -0.01947 2.10668 A12 1.70554 0.00097 0.00000 0.01659 0.01375 1.71929 A13 1.46011 -0.00018 0.00000 0.05179 0.05054 1.51065 A14 2.04601 0.00484 0.00000 0.04963 0.04971 2.09571 A15 1.55832 0.00056 0.00000 -0.04092 -0.03954 1.51878 A16 2.03730 -0.00149 0.00000 -0.02659 -0.02757 2.00973 A17 1.59938 -0.00132 0.00000 -0.02914 -0.02747 1.57191 A18 2.06511 -0.00086 0.00000 -0.02027 -0.02414 2.04097 A19 2.11363 -0.00112 0.00000 0.00033 0.00067 2.11431 A20 2.09731 -0.00216 0.00000 -0.02201 -0.02241 2.07490 A21 2.05809 0.00325 0.00000 0.02268 0.02252 2.08061 A22 1.57101 -0.00111 0.00000 -0.00632 -0.00523 1.56578 A23 1.89012 0.00124 0.00000 0.02208 0.01887 1.90899 A24 1.29044 -0.00069 0.00000 0.03724 0.03925 1.32969 A25 1.46360 -0.00014 0.00000 -0.07164 -0.06983 1.39377 A26 2.31948 0.00128 0.00000 0.02918 0.02221 2.34170 A27 2.00265 0.00026 0.00000 0.00960 0.00834 2.01099 A28 2.09352 -0.00004 0.00000 -0.00283 -0.00307 2.09046 A29 2.09334 -0.00038 0.00000 -0.00007 0.00197 2.09531 A30 1.92053 0.00109 0.00000 0.00541 0.00253 1.92306 A31 1.61427 -0.00023 0.00000 -0.01889 -0.01793 1.59633 A32 2.31956 0.00053 0.00000 0.03193 0.02353 2.34309 A33 1.51492 -0.00002 0.00000 -0.07113 -0.06867 1.44625 A34 1.18394 0.00024 0.00000 0.07264 0.07351 1.25745 A35 2.10254 -0.00081 0.00000 -0.00930 -0.00805 2.09449 A36 2.09030 0.00105 0.00000 0.00389 0.00445 2.09475 A37 2.01890 -0.00058 0.00000 -0.00278 -0.00442 2.01448 A38 3.84053 -0.00154 0.00000 -0.08813 -0.08880 3.75172 A39 2.16976 -0.00126 0.00000 -0.03857 -0.04002 2.12974 D1 2.88095 0.00068 0.00000 0.05080 0.04811 2.92906 D2 0.99295 -0.00122 0.00000 0.03459 0.03366 1.02661 D3 1.47613 -0.00040 0.00000 0.02125 0.01868 1.49480 D4 -0.69364 0.00087 0.00000 0.05982 0.05870 -0.63494 D5 -0.06689 0.00058 0.00000 0.04065 0.03939 -0.02749 D6 -1.95489 -0.00132 0.00000 0.02444 0.02494 -1.92995 D7 -1.47171 -0.00050 0.00000 0.01111 0.00996 -1.46175 D8 2.64171 0.00076 0.00000 0.04967 0.04998 2.69169 D9 -0.03749 0.00031 0.00000 0.01092 0.01065 -0.02684 D10 -2.99541 0.00017 0.00000 0.00208 0.00331 -2.99210 D11 2.91479 0.00006 0.00000 0.01883 0.01726 2.93205 D12 -0.04313 -0.00008 0.00000 0.00999 0.00992 -0.03320 D13 -0.65293 0.00034 0.00000 -0.12786 -0.12661 -0.77954 D14 -2.81340 0.00102 0.00000 -0.11035 -0.11018 -2.92358 D15 1.51229 -0.00130 0.00000 -0.16150 -0.15998 1.35231 D16 -0.64817 -0.00062 0.00000 -0.14398 -0.14356 -0.79173 D17 -2.95018 -0.00038 0.00000 0.00064 0.00286 -2.94732 D18 0.01174 -0.00079 0.00000 0.00478 0.00563 0.01737 D19 -1.06533 0.00050 0.00000 0.01507 0.01591 -1.04942 D20 1.89658 0.00010 0.00000 0.01921 0.01868 1.91526 D21 -1.46321 0.00074 0.00000 -0.01185 -0.00980 -1.47301 D22 1.49870 0.00034 0.00000 -0.00771 -0.00702 1.49168 D23 0.60783 0.00042 0.00000 0.00003 0.00159 0.60942 D24 -2.71344 0.00002 0.00000 0.00417 0.00436 -2.70908 D25 -3.03143 0.00210 0.00000 -0.10913 -0.10870 -3.14013 D26 1.12719 0.00232 0.00000 -0.10815 -0.10724 1.01996 D27 1.19645 -0.00269 0.00000 -0.15629 -0.15576 1.04069 D28 -0.92812 -0.00247 0.00000 -0.15532 -0.15429 -1.08241 D29 -0.27788 -0.00005 0.00000 0.13629 0.13530 -0.14258 D30 -0.48232 0.00051 0.00000 0.21356 0.21520 -0.26712 D31 1.56446 -0.00001 0.00000 0.11090 0.10992 1.67438 D32 -1.99122 -0.00106 0.00000 0.08763 0.08739 -1.90384 D33 -0.37020 0.00030 0.00000 0.20446 0.20437 -0.16583 D34 -0.57464 0.00085 0.00000 0.28174 0.28428 -0.29036 D35 1.47214 0.00033 0.00000 0.17907 0.17899 1.65113 D36 -2.08354 -0.00072 0.00000 0.15580 0.15646 -1.92708 D37 -2.04062 0.00053 0.00000 0.13101 0.13089 -1.90973 D38 -2.24506 0.00109 0.00000 0.20828 0.21080 -2.03426 D39 -0.19828 0.00057 0.00000 0.10562 0.10551 -0.09276 D40 2.52922 -0.00048 0.00000 0.08235 0.08298 2.61220 D41 1.57595 0.00085 0.00000 0.11252 0.11112 1.68708 D42 1.37151 0.00141 0.00000 0.18980 0.19103 1.56254 D43 -2.86489 0.00089 0.00000 0.08714 0.08575 -2.77914 D44 -0.13739 -0.00017 0.00000 0.06387 0.06321 -0.07418 Item Value Threshold Converged? Maximum Force 0.016551 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.229000 0.001800 NO RMS Displacement 0.062239 0.001200 NO Predicted change in Energy=-2.530188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223174 0.894012 0.123432 2 6 0 0.040941 0.539889 -0.303251 3 6 0 -0.891189 3.204704 -0.516305 4 6 0 -1.691420 2.200368 0.006313 5 1 0 -1.813101 0.181283 0.722932 6 1 0 -2.645597 2.468584 0.486646 7 1 0 -1.191947 4.257003 -0.440584 8 1 0 0.455721 -0.438696 -0.018590 9 6 0 0.677545 3.117304 0.890123 10 1 0 1.193033 3.932409 0.357511 11 1 0 0.021560 3.436349 1.712279 12 6 0 1.221902 1.845936 0.891918 13 1 0 2.118246 1.630455 0.291717 14 1 0 1.056166 1.178135 1.748719 15 1 0 0.494919 0.983848 -1.202701 16 1 0 -0.179954 2.978486 -1.325512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380379 0.000000 3 C 2.420490 2.831165 0.000000 4 C 1.392673 2.419524 1.386430 0.000000 5 H 1.102450 2.149214 3.395100 2.145939 0.000000 6 H 2.152787 3.400190 2.150751 1.101414 2.445532 7 H 3.410102 3.918649 1.097052 2.163084 4.283817 8 H 2.148247 1.100319 3.916152 3.402278 2.466126 9 C 3.023834 2.910751 2.108698 2.689588 3.853762 10 H 3.889050 3.643229 2.374256 3.382806 4.820925 11 H 3.246117 3.528770 2.419371 2.715192 3.865261 12 C 2.734068 2.128112 2.880017 3.065512 3.465670 13 H 3.425749 2.420437 3.491112 3.862618 4.212070 14 H 2.813836 2.376683 3.609641 3.410304 3.206033 15 H 2.172221 1.101003 2.706406 2.778798 3.111130 16 H 2.744591 2.653407 1.100839 2.159573 3.832445 6 7 8 9 10 6 H 0.000000 7 H 2.484209 0.000000 8 H 4.280854 4.994244 0.000000 9 C 3.409825 2.562166 3.676969 0.000000 10 H 4.110297 2.535833 4.448780 1.101727 0.000000 11 H 3.090708 2.604014 4.266190 1.099111 1.858446 12 C 3.938209 3.662714 2.575967 1.383005 2.154018 13 H 4.840936 4.288636 2.672389 2.155094 2.481803 14 H 4.118391 4.396190 2.469425 2.154278 3.088725 15 H 3.862794 3.760303 1.851294 2.994144 3.408172 16 H 3.102147 1.855218 3.713389 2.379834 2.372262 11 12 13 14 15 11 H 0.000000 12 C 2.154814 0.000000 13 H 3.110521 1.100049 0.000000 14 H 2.484204 1.098879 1.858888 0.000000 15 H 3.838742 2.378893 2.299256 3.010586 0.000000 16 H 3.078704 2.857423 3.116784 3.770962 2.109292 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 -1.262237 -0.674990 0.301442 2 6 0 -0.408977 -1.423890 -0.483761 3 6 0 -0.354201 1.406248 -0.536825 4 6 0 -1.249327 0.717198 0.267008 5 1 0 -1.844768 -1.170758 1.095336 6 1 0 -1.843143 1.273266 1.009492 7 1 0 -0.222869 2.489937 -0.427768 8 1 0 -0.300167 -2.501858 -0.291805 9 6 0 1.439804 0.682413 0.302350 10 1 0 2.014103 1.295742 -0.410258 11 1 0 1.234352 1.159124 1.271154 12 6 0 1.469919 -0.696584 0.201537 13 1 0 1.993662 -1.175411 -0.639014 14 1 0 1.357955 -1.316237 1.102109 15 1 0 -0.135844 -1.112085 -1.503753 16 1 0 -0.063173 0.995919 -1.515997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801522 3.8594925 2.4557801 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2153247699 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112077818597 A.U. after 14 cycles Convg = 0.6892D-08 -V/T = 1.0052 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 -0.001523123 -0.001836243 0.001475158 2 6 0.004588172 -0.001297865 -0.000162740 3 6 0.000916889 -0.004564316 0.001728135 4 6 -0.000647732 0.006601307 -0.001300885 5 1 -0.000094248 -0.000278402 -0.000263698 6 1 -0.000185238 -0.000442325 0.000616260 7 1 -0.001007394 0.000306984 0.000029968 8 1 -0.000091754 0.000344372 -0.000629706 9 6 0.000004887 0.002152221 -0.002929851 10 1 -0.000727108 -0.000430132 -0.000107645 11 1 0.000273154 0.000172521 0.000578916 12 6 -0.001816672 -0.002515645 -0.000583309 13 1 0.000054989 0.000164376 0.000462051 14 1 0.000017161 -0.000341497 0.000539237 15 1 -0.000549219 0.000728276 0.000704167 16 1 0.000787237 0.001236367 -0.000156058 ------------------------------------------------------------------- Cartesian Forces: Max 0.006601307 RMS 0.001657560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003311618 RMS 0.000645571 Search for a saddle point. Step number 26 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 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06371 0.00109 0.00614 0.00931 0.01144 Eigenvalues --- 0.01192 0.01488 0.01544 0.02155 0.02334 Eigenvalues --- 0.02450 0.02838 0.02933 0.03229 0.03663 Eigenvalues --- 0.04207 0.04650 0.06049 0.06323 0.06682 Eigenvalues --- 0.06991 0.07116 0.07612 0.08090 0.08870 Eigenvalues --- 0.09860 0.10627 0.15431 0.27586 0.27854 Eigenvalues --- 0.30784 0.31725 0.33079 0.33232 0.33486 Eigenvalues --- 0.34794 0.37629 0.38370 0.43837 0.47877 Eigenvalues --- 0.57394 0.96868 Eigenvectors required to have negative eigenvalues: R5 R10 D43 R15 D40 1 -0.49513 -0.45892 0.19743 -0.19633 -0.19338 D32 D41 R14 D36 D42 1 -0.19111 0.17531 -0.16541 -0.16283 0.14668 RFO step: Lambda0=4.435987250D-05 Lambda=-6.44845057D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03740354 RMS(Int)= 0.00113336 Iteration 2 RMS(Cart)= 0.00110983 RMS(Int)= 0.00056130 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00056130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60854 0.00270 0.00000 0.00251 0.00267 2.61121 R2 2.63177 0.00331 0.00000 0.00882 0.00922 2.64099 R3 2.08333 0.00009 0.00000 -0.00057 -0.00057 2.08276 R4 2.07930 -0.00026 0.00000 -0.00211 -0.00150 2.07780 R5 4.02155 -0.00131 0.00000 -0.00735 -0.00803 4.01352 R6 4.49128 -0.00032 0.00000 0.02312 0.02307 4.51435 R7 2.08059 -0.00051 0.00000 -0.00093 -0.00093 2.07966 R8 2.61997 -0.00219 0.00000 -0.01030 -0.01003 2.60994 R9 2.07313 0.00056 0.00000 0.00474 0.00524 2.07837 R10 3.98486 -0.00118 0.00000 0.01667 0.01609 4.00095 R11 4.57195 -0.00029 0.00000 -0.01793 -0.01792 4.55403 R12 2.08028 0.00037 0.00000 -0.00004 -0.00004 2.08024 R13 2.08137 0.00032 0.00000 0.00175 0.00175 2.08312 R14 4.84179 -0.00005 0.00000 0.02760 0.02764 4.86943 R15 4.86787 -0.00025 0.00000 0.00095 0.00093 4.86880 R16 2.08196 -0.00061 0.00000 -0.00290 -0.00290 2.07906 R17 2.07702 0.00056 0.00000 0.00125 0.00166 2.07868 R18 2.61350 0.00160 0.00000 0.00000 -0.00041 2.61309 R19 2.07879 -0.00024 0.00000 -0.00051 -0.00051 2.07829 R20 2.07658 0.00088 0.00000 0.00286 0.00326 2.07984 A1 2.12063 -0.00047 0.00000 -0.00189 -0.00202 2.11861 A2 2.08549 0.00007 0.00000 0.00534 0.00542 2.09091 A3 2.06263 0.00042 0.00000 -0.00296 -0.00299 2.05964 A4 2.08679 0.00001 0.00000 0.00451 0.00455 2.09134 A5 1.74889 -0.00018 0.00000 -0.00998 -0.01091 1.73798 A6 1.62624 -0.00002 0.00000 -0.03843 -0.03869 1.58755 A7 2.12548 -0.00041 0.00000 -0.01036 -0.01034 2.11515 A8 1.42473 0.00032 0.00000 0.02956 0.02999 1.45471 A9 1.99823 0.00035 0.00000 0.00884 0.00891 2.00713 A10 1.55331 -0.00034 0.00000 -0.00258 -0.00226 1.55105 A11 2.10668 -0.00132 0.00000 -0.01069 -0.01039 2.09628 A12 1.71929 0.00054 0.00000 0.00795 0.00697 1.72626 A13 1.51065 0.00008 0.00000 0.03088 0.03054 1.54119 A14 2.09571 0.00137 0.00000 0.02381 0.02374 2.11946 A15 1.51878 0.00018 0.00000 -0.02213 -0.02168 1.49710 A16 2.00973 -0.00019 0.00000 -0.00951 -0.00964 2.00009 A17 1.57191 -0.00047 0.00000 -0.02216 -0.02153 1.55038 A18 2.04097 -0.00033 0.00000 -0.02319 -0.02423 2.01674 A19 2.11431 -0.00026 0.00000 -0.00045 -0.00048 2.11382 A20 2.07490 -0.00050 0.00000 -0.00942 -0.00948 2.06542 A21 2.08061 0.00075 0.00000 0.00972 0.00974 2.09035 A22 1.56578 -0.00026 0.00000 0.00004 0.00040 1.56617 A23 1.90899 0.00016 0.00000 0.00895 0.00777 1.91676 A24 1.32969 -0.00017 0.00000 0.02520 0.02579 1.35548 A25 1.39377 0.00010 0.00000 -0.04100 -0.04041 1.35336 A26 2.34170 0.00026 0.00000 0.00847 0.00585 2.34755 A27 2.01099 0.00006 0.00000 -0.00060 -0.00106 2.00993 A28 2.09046 0.00015 0.00000 0.00515 0.00518 2.09564 A29 2.09531 -0.00028 0.00000 -0.00077 -0.00019 2.09512 A30 1.92306 0.00018 0.00000 -0.00121 -0.00240 1.92065 A31 1.59633 -0.00015 0.00000 -0.00975 -0.00936 1.58698 A32 2.34309 0.00009 0.00000 0.00706 0.00426 2.34735 A33 1.44625 -0.00004 0.00000 -0.03792 -0.03712 1.40913 A34 1.25745 0.00019 0.00000 0.03757 0.03796 1.29541 A35 2.09449 -0.00012 0.00000 -0.00048 -0.00022 2.09427 A36 2.09475 0.00015 0.00000 0.00227 0.00275 2.09749 A37 2.01448 -0.00016 0.00000 -0.00373 -0.00429 2.01019 A38 3.75172 -0.00043 0.00000 -0.04879 -0.04903 3.70269 A39 2.12974 -0.00031 0.00000 -0.02260 -0.02315 2.10659 D1 2.92906 0.00035 0.00000 0.01271 0.01190 2.94096 D2 1.02661 -0.00032 0.00000 0.01120 0.01084 1.03745 D3 1.49480 -0.00001 0.00000 0.00052 -0.00039 1.49441 D4 -0.63494 0.00030 0.00000 0.02312 0.02276 -0.61218 D5 -0.02749 0.00022 0.00000 0.00989 0.00956 -0.01793 D6 -1.92995 -0.00045 0.00000 0.00838 0.00851 -1.92144 D7 -1.46175 -0.00014 0.00000 -0.00230 -0.00273 -1.46448 D8 2.69169 0.00017 0.00000 0.02030 0.02042 2.71211 D9 -0.02684 0.00014 0.00000 0.01849 0.01847 -0.00838 D10 -2.99210 0.00007 0.00000 0.01854 0.01897 -2.97313 D11 2.93205 0.00023 0.00000 0.02212 0.02163 2.95368 D12 -0.03320 0.00016 0.00000 0.02217 0.02213 -0.01108 D13 -0.77954 0.00018 0.00000 -0.07624 -0.07607 -0.85561 D14 -2.92358 0.00033 0.00000 -0.07097 -0.07101 -2.99459 D15 1.35231 -0.00032 0.00000 -0.08826 -0.08798 1.26433 D16 -0.79173 -0.00017 0.00000 -0.08298 -0.08292 -0.87465 D17 -2.94732 -0.00037 0.00000 -0.00776 -0.00697 -2.95428 D18 0.01737 -0.00043 0.00000 -0.00971 -0.00940 0.00798 D19 -1.04942 0.00002 0.00000 0.00082 0.00115 -1.04827 D20 1.91526 -0.00004 0.00000 -0.00112 -0.00128 1.91399 D21 -1.47301 0.00005 0.00000 -0.01376 -0.01298 -1.48599 D22 1.49168 -0.00001 0.00000 -0.01571 -0.01541 1.47627 D23 0.60942 0.00007 0.00000 -0.01565 -0.01525 0.59417 D24 -2.70908 0.00001 0.00000 -0.01760 -0.01768 -2.72675 D25 -3.14013 0.00076 0.00000 -0.06022 -0.06021 3.08285 D26 1.01996 0.00068 0.00000 -0.06769 -0.06766 0.95230 D27 1.04069 -0.00059 0.00000 -0.08124 -0.08114 0.95954 D28 -1.08241 -0.00068 0.00000 -0.08871 -0.08860 -1.17101 D29 -0.14258 0.00018 0.00000 0.08705 0.08692 -0.05566 D30 -0.26712 0.00019 0.00000 0.13223 0.13249 -0.13462 D31 1.67438 0.00006 0.00000 0.07360 0.07333 1.74771 D32 -1.90384 -0.00031 0.00000 0.06763 0.06772 -1.83612 D33 -0.16583 0.00042 0.00000 0.13057 0.13051 -0.03532 D34 -0.29036 0.00042 0.00000 0.17575 0.17608 -0.11428 D35 1.65113 0.00029 0.00000 0.11712 0.11692 1.76805 D36 -1.92708 -0.00008 0.00000 0.11115 0.11130 -1.81578 D37 -1.90973 0.00033 0.00000 0.07872 0.07881 -1.83091 D38 -2.03426 0.00034 0.00000 0.12390 0.12438 -1.90988 D39 -0.09276 0.00021 0.00000 0.06527 0.06522 -0.02754 D40 2.61220 -0.00016 0.00000 0.05929 0.05961 2.67181 D41 1.68708 0.00048 0.00000 0.06947 0.06916 1.75624 D42 1.56254 0.00049 0.00000 0.11465 0.11473 1.67728 D43 -2.77914 0.00036 0.00000 0.05602 0.05557 -2.72357 D44 -0.07418 -0.00001 0.00000 0.05005 0.04996 -0.02422 Item Value Threshold Converged? Maximum Force 0.003312 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.135158 0.001800 NO RMS Displacement 0.037414 0.001200 NO Predicted change in Energy=-3.755873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214678 0.885468 0.116032 2 6 0 0.052948 0.547513 -0.317861 3 6 0 -0.909206 3.203002 -0.509387 4 6 0 -1.692662 2.195048 0.017605 5 1 0 -1.803356 0.162433 0.703745 6 1 0 -2.640570 2.445383 0.521548 7 1 0 -1.226369 4.252292 -0.419865 8 1 0 0.475303 -0.434514 -0.060582 9 6 0 0.699325 3.120394 0.864799 10 1 0 1.225303 3.895603 0.287889 11 1 0 0.059963 3.495344 1.677576 12 6 0 1.204508 1.834314 0.918606 13 1 0 2.118816 1.579112 0.363240 14 1 0 0.987586 1.190476 1.784485 15 1 0 0.500928 1.029885 -1.199764 16 1 0 -0.194190 3.008317 -1.323418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381793 0.000000 3 C 2.419799 2.830909 0.000000 4 C 1.397554 2.423646 1.381121 0.000000 5 H 1.102147 2.153562 3.393560 2.148154 0.000000 6 H 2.151964 3.400229 2.152773 1.102341 2.438439 7 H 3.409227 3.920771 1.099825 2.154312 4.280463 8 H 2.151646 1.099524 3.917884 3.408927 2.476455 9 C 3.036273 2.904515 2.117211 2.701038 3.878001 10 H 3.878654 3.598758 2.381486 3.388135 4.825171 11 H 3.297664 3.559709 2.409888 2.741892 3.940635 12 C 2.719723 2.123864 2.894867 3.055409 3.447984 13 H 3.413859 2.407469 3.545054 3.876365 4.184060 14 H 2.779700 2.388892 3.593038 3.363741 3.164527 15 H 2.166905 1.100510 2.680958 2.766121 3.112161 16 H 2.760417 2.669790 1.100816 2.169140 3.846799 6 7 8 9 10 6 H 0.000000 7 H 2.480149 0.000000 8 H 4.282680 4.999092 0.000000 9 C 3.424669 2.576791 3.680202 0.000000 10 H 4.135542 2.576594 4.408383 1.100194 0.000000 11 H 3.119567 2.574273 4.317116 1.099990 1.857271 12 C 3.913526 3.680664 2.576457 1.382790 2.155725 13 H 4.840169 4.353091 2.633524 2.154545 2.483983 14 H 4.041450 4.374410 2.511434 2.157197 3.100648 15 H 3.851696 3.738409 1.855494 2.944827 3.309104 16 H 3.115376 1.851830 3.727742 2.366268 2.323477 11 12 13 14 15 11 H 0.000000 12 C 2.155235 0.000000 13 H 3.104561 1.099781 0.000000 14 H 2.486831 1.100603 1.857594 0.000000 15 H 3.814712 2.372683 2.315641 3.027931 0.000000 16 H 3.050861 2.891593 3.199599 3.789485 2.100636 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 -1.246472 -0.708020 0.292195 2 6 0 -0.372888 -1.425167 -0.502728 3 6 0 -0.395553 1.405581 -0.522701 4 6 0 -1.262003 0.689392 0.279691 5 1 0 -1.825245 -1.225078 1.074755 6 1 0 -1.859193 1.212933 1.044167 7 1 0 -0.296268 2.493353 -0.394210 8 1 0 -0.246413 -2.505196 -0.339959 9 6 0 1.438955 0.708676 0.271961 10 1 0 1.983046 1.295174 -0.483296 11 1 0 1.255146 1.227982 1.224071 12 6 0 1.472368 -0.673141 0.232312 13 1 0 2.021828 -1.186995 -0.569914 14 1 0 1.338086 -1.256529 1.155867 15 1 0 -0.092921 -1.070094 -1.506055 16 1 0 -0.084508 1.030522 -1.509807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727068 3.8597387 2.4538903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1911198744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111716503092 A.U. after 13 cycles Convg = 0.9782D-08 -V/T = 1.0052 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 0.000061370 -0.000520123 0.000443267 2 6 -0.000824123 -0.000268434 0.000199482 3 6 -0.000226727 0.001146600 -0.000190886 4 6 -0.000212621 0.000038880 -0.000356364 5 1 0.000374307 -0.000356497 -0.000168492 6 1 0.000352956 0.000080698 -0.000186720 7 1 0.000011442 -0.000627052 0.000079525 8 1 -0.000005339 0.000356221 -0.000527903 9 6 0.000848764 -0.000120349 0.000500399 10 1 0.000105718 -0.000054205 -0.000190468 11 1 0.000163758 -0.000162560 -0.000120713 12 6 -0.000656042 0.000145665 0.001029205 13 1 -0.000059704 -0.000114773 -0.000289070 14 1 0.000020624 0.000624409 -0.000313572 15 1 0.000278108 0.000047483 0.000206054 16 1 -0.000232490 -0.000215964 -0.000113745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146600 RMS 0.000396438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000716269 RMS 0.000203121 Search for a saddle point. Step number 27 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 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06354 0.00086 0.00573 0.00788 0.01136 Eigenvalues --- 0.01179 0.01500 0.01570 0.02095 0.02315 Eigenvalues --- 0.02473 0.02824 0.02939 0.03228 0.03648 Eigenvalues --- 0.04196 0.04718 0.06033 0.06297 0.06699 Eigenvalues --- 0.06988 0.07102 0.07600 0.08136 0.08800 Eigenvalues --- 0.09892 0.10712 0.15435 0.27603 0.27875 Eigenvalues --- 0.30790 0.31733 0.33088 0.33233 0.33528 Eigenvalues --- 0.34830 0.37645 0.38392 0.43906 0.47885 Eigenvalues --- 0.57854 0.97029 Eigenvectors required to have negative eigenvalues: R5 R10 D43 D40 D32 1 -0.48235 -0.46499 0.20756 -0.19074 -0.18809 R15 D41 R14 D36 D42 1 -0.18678 0.17830 -0.16812 -0.16633 0.14773 RFO step: Lambda0=1.797902785D-06 Lambda=-1.92446128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03109030 RMS(Int)= 0.00075017 Iteration 2 RMS(Cart)= 0.00071376 RMS(Int)= 0.00039009 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00039009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 -0.00064 0.00000 0.00021 0.00023 2.61144 R2 2.64099 0.00045 0.00000 -0.00034 -0.00021 2.64079 R3 2.08276 -0.00006 0.00000 -0.00183 -0.00183 2.08093 R4 2.07780 -0.00039 0.00000 -0.00083 -0.00046 2.07734 R5 4.01352 0.00022 0.00000 -0.04163 -0.04195 3.97157 R6 4.51435 -0.00002 0.00000 0.01665 0.01641 4.53076 R7 2.07966 -0.00003 0.00000 0.00107 0.00107 2.08073 R8 2.60994 0.00020 0.00000 0.00461 0.00472 2.61466 R9 2.07837 -0.00057 0.00000 -0.00337 -0.00308 2.07529 R10 4.00095 0.00037 0.00000 0.03169 0.03136 4.03231 R11 4.55403 0.00018 0.00000 -0.00250 -0.00257 4.55146 R12 2.08024 -0.00003 0.00000 -0.00074 -0.00074 2.07950 R13 2.08312 -0.00037 0.00000 -0.00145 -0.00145 2.08167 R14 4.86943 0.00003 0.00000 0.02728 0.02735 4.89678 R15 4.86880 -0.00004 0.00000 -0.02607 -0.02600 4.84279 R16 2.07906 0.00011 0.00000 -0.00021 -0.00021 2.07885 R17 2.07868 -0.00031 0.00000 -0.00222 -0.00189 2.07679 R18 2.61309 -0.00062 0.00000 -0.00104 -0.00117 2.61192 R19 2.07829 0.00012 0.00000 0.00191 0.00191 2.08020 R20 2.07984 -0.00045 0.00000 -0.00127 -0.00081 2.07902 A1 2.11861 -0.00034 0.00000 -0.00791 -0.00784 2.11077 A2 2.09091 -0.00038 0.00000 -0.01482 -0.01486 2.07605 A3 2.05964 0.00072 0.00000 0.02401 0.02390 2.08354 A4 2.09134 -0.00001 0.00000 0.00623 0.00604 2.09739 A5 1.73798 0.00017 0.00000 -0.00263 -0.00332 1.73466 A6 1.58755 0.00000 0.00000 -0.02682 -0.02688 1.56067 A7 2.11515 0.00019 0.00000 -0.00191 -0.00182 2.11332 A8 1.45471 0.00023 0.00000 0.03125 0.03150 1.48621 A9 2.00713 -0.00017 0.00000 -0.00737 -0.00718 1.99995 A10 1.55105 -0.00019 0.00000 0.00243 0.00281 1.55386 A11 2.09628 -0.00001 0.00000 0.00597 0.00588 2.10217 A12 1.72626 -0.00006 0.00000 -0.00051 -0.00114 1.72511 A13 1.54119 0.00003 0.00000 0.02338 0.02310 1.56428 A14 2.11946 -0.00022 0.00000 -0.01021 -0.01010 2.10936 A15 1.49710 0.00002 0.00000 -0.01829 -0.01803 1.47907 A16 2.00009 0.00019 0.00000 0.00698 0.00706 2.00715 A17 1.55038 0.00017 0.00000 -0.00791 -0.00769 1.54269 A18 2.01674 0.00008 0.00000 -0.01184 -0.01212 2.00462 A19 2.11382 0.00013 0.00000 0.00788 0.00804 2.12187 A20 2.06542 0.00010 0.00000 0.00283 0.00268 2.06811 A21 2.09035 -0.00023 0.00000 -0.01050 -0.01059 2.07976 A22 1.56617 0.00002 0.00000 0.00474 0.00512 1.57129 A23 1.91676 -0.00009 0.00000 0.00138 0.00061 1.91737 A24 1.35548 0.00015 0.00000 0.02754 0.02802 1.38350 A25 1.35336 0.00002 0.00000 -0.03115 -0.03090 1.32246 A26 2.34755 -0.00022 0.00000 -0.00303 -0.00456 2.34299 A27 2.00993 0.00006 0.00000 0.00775 0.00746 2.01739 A28 2.09564 -0.00004 0.00000 -0.00481 -0.00479 2.09085 A29 2.09512 0.00002 0.00000 0.00183 0.00218 2.09729 A30 1.92065 0.00013 0.00000 0.00303 0.00239 1.92305 A31 1.58698 -0.00010 0.00000 -0.01475 -0.01449 1.57249 A32 2.34735 0.00007 0.00000 0.00992 0.00796 2.35531 A33 1.40913 -0.00015 0.00000 -0.03972 -0.03918 1.36995 A34 1.29541 0.00020 0.00000 0.04866 0.04889 1.34429 A35 2.09427 -0.00007 0.00000 0.00026 0.00037 2.09464 A36 2.09749 -0.00017 0.00000 -0.00701 -0.00684 2.09066 A37 2.01019 0.00024 0.00000 -0.00057 -0.00093 2.00926 A38 3.70269 0.00019 0.00000 -0.02873 -0.02870 3.67399 A39 2.10659 -0.00024 0.00000 -0.01001 -0.01052 2.09608 D1 2.94096 0.00010 0.00000 0.02724 0.02655 2.96751 D2 1.03745 0.00000 0.00000 0.01780 0.01751 1.05496 D3 1.49441 -0.00017 0.00000 0.00695 0.00611 1.50052 D4 -0.61218 0.00008 0.00000 0.01696 0.01663 -0.59556 D5 -0.01793 0.00006 0.00000 0.01649 0.01625 -0.00168 D6 -1.92144 -0.00004 0.00000 0.00706 0.00721 -1.91423 D7 -1.46448 -0.00021 0.00000 -0.00380 -0.00419 -1.46868 D8 2.71211 0.00003 0.00000 0.00622 0.00633 2.71843 D9 -0.00838 0.00000 0.00000 0.00565 0.00557 -0.00281 D10 -2.97313 0.00009 0.00000 0.00544 0.00575 -2.96739 D11 2.95368 -0.00007 0.00000 0.01235 0.01198 2.96565 D12 -0.01108 0.00003 0.00000 0.01214 0.01216 0.00108 D13 -0.85561 -0.00027 0.00000 -0.06351 -0.06349 -0.91910 D14 -2.99459 -0.00018 0.00000 -0.05802 -0.05810 -3.05269 D15 1.26433 -0.00010 0.00000 -0.06521 -0.06509 1.19924 D16 -0.87465 -0.00001 0.00000 -0.05972 -0.05971 -0.93436 D17 -2.95428 0.00005 0.00000 0.01336 0.01397 -2.94031 D18 0.00798 -0.00001 0.00000 0.01494 0.01513 0.02311 D19 -1.04827 0.00002 0.00000 0.01558 0.01586 -1.03241 D20 1.91399 -0.00004 0.00000 0.01716 0.01702 1.93101 D21 -1.48599 0.00009 0.00000 0.00532 0.00617 -1.47982 D22 1.47627 0.00003 0.00000 0.00689 0.00733 1.48360 D23 0.59417 0.00014 0.00000 0.00382 0.00406 0.59823 D24 -2.72675 0.00008 0.00000 0.00539 0.00522 -2.72153 D25 3.08285 -0.00017 0.00000 -0.06463 -0.06444 3.01840 D26 0.95230 -0.00011 0.00000 -0.06172 -0.06154 0.89075 D27 0.95954 0.00003 0.00000 -0.05288 -0.05283 0.90671 D28 -1.17101 0.00009 0.00000 -0.04997 -0.04993 -1.22094 D29 -0.05566 -0.00003 0.00000 0.06720 0.06720 0.01154 D30 -0.13462 0.00016 0.00000 0.10796 0.10843 -0.02619 D31 1.74771 -0.00010 0.00000 0.05077 0.05073 1.79844 D32 -1.83612 -0.00003 0.00000 0.03175 0.03191 -1.80422 D33 -0.03532 0.00004 0.00000 0.09944 0.09907 0.06375 D34 -0.11428 0.00024 0.00000 0.14020 0.14030 0.02602 D35 1.76805 -0.00003 0.00000 0.08301 0.08260 1.85065 D36 -1.81578 0.00004 0.00000 0.06399 0.06377 -1.75200 D37 -1.83091 0.00003 0.00000 0.06268 0.06273 -1.76819 D38 -1.90988 0.00022 0.00000 0.10344 0.10396 -1.80591 D39 -0.02754 -0.00004 0.00000 0.04625 0.04626 0.01872 D40 2.67181 0.00003 0.00000 0.02723 0.02743 2.69924 D41 1.75624 -0.00008 0.00000 0.04856 0.04834 1.80458 D42 1.67728 0.00011 0.00000 0.08932 0.08958 1.76685 D43 -2.72357 -0.00016 0.00000 0.03213 0.03187 -2.69170 D44 -0.02422 -0.00008 0.00000 0.01311 0.01305 -0.01117 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.099628 0.001800 NO RMS Displacement 0.031073 0.001200 NO Predicted change in Energy=-1.077794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208325 0.881267 0.116920 2 6 0 0.063278 0.564004 -0.321321 3 6 0 -0.928224 3.210801 -0.505047 4 6 0 -1.695337 2.187764 0.023468 5 1 0 -1.776566 0.132683 0.690787 6 1 0 -2.641210 2.433634 0.531732 7 1 0 -1.246897 4.256506 -0.400241 8 1 0 0.495564 -0.421254 -0.095893 9 6 0 0.717947 3.119830 0.849563 10 1 0 1.261906 3.855519 0.238787 11 1 0 0.093338 3.537664 1.651473 12 6 0 1.183083 1.821194 0.936656 13 1 0 2.104922 1.530017 0.410182 14 1 0 0.934865 1.209644 1.816867 15 1 0 0.507445 1.070840 -1.192069 16 1 0 -0.222138 3.019956 -1.327214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381913 0.000000 3 C 2.427351 2.832378 0.000000 4 C 1.397443 2.418305 1.383617 0.000000 5 H 1.101181 2.143694 3.409475 2.162237 0.000000 6 H 2.152922 3.396685 2.147841 1.101572 2.463186 7 H 3.414847 3.918846 1.098196 2.158778 4.298466 8 H 2.155246 1.099283 3.922551 3.408997 2.467445 9 C 3.042771 2.886487 2.133805 2.715717 3.894978 10 H 3.868212 3.547464 2.401170 3.401919 4.826605 11 H 3.332511 3.568680 2.408528 2.769836 4.001669 12 C 2.697084 2.101665 2.909834 3.041970 3.416291 13 H 3.388876 2.374150 3.586454 3.876099 4.134879 14 H 2.755162 2.397576 3.587063 3.330309 3.127261 15 H 2.166392 1.101076 2.666942 2.752689 3.105156 16 H 2.762622 2.669266 1.100426 2.164995 3.850315 6 7 8 9 10 6 H 0.000000 7 H 2.477002 0.000000 8 H 4.287615 5.001023 0.000000 9 C 3.443227 2.591265 3.671868 0.000000 10 H 4.164358 2.619779 4.357760 1.100080 0.000000 11 H 3.154434 2.553917 4.346045 1.098991 1.860716 12 C 3.894131 3.690913 2.562696 1.382169 2.152141 13 H 4.832914 4.396046 2.579458 2.155055 2.479518 14 H 3.992247 4.354196 2.551758 2.152101 3.098055 15 H 3.839625 3.721985 1.851510 2.900161 3.220403 16 H 3.106664 1.854310 3.724671 2.373203 2.313635 11 12 13 14 15 11 H 0.000000 12 C 2.155175 0.000000 13 H 3.101277 1.100793 0.000000 14 H 2.480968 1.100172 1.857534 0.000000 15 H 3.787141 2.356053 2.308676 3.042311 0.000000 16 H 3.039757 2.921777 3.263996 3.808035 2.085572 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 -1.203333 -0.777751 0.287662 2 6 0 -0.286816 -1.427407 -0.517091 3 6 0 -0.480125 1.398353 -0.508312 4 6 0 -1.297463 0.616518 0.288613 5 1 0 -1.747754 -1.356466 1.050088 6 1 0 -1.918027 1.100811 1.059211 7 1 0 -0.433771 2.485543 -0.360312 8 1 0 -0.107536 -2.504728 -0.391945 9 6 0 1.413405 0.774633 0.252374 10 1 0 1.920386 1.349710 -0.536570 11 1 0 1.226269 1.317315 1.189528 12 6 0 1.488010 -0.605521 0.251994 13 1 0 2.068029 -1.125386 -0.525865 14 1 0 1.369924 -1.159484 1.195158 15 1 0 -0.018895 -1.030497 -1.508580 16 1 0 -0.160691 1.050239 -1.502151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703259 3.8687781 2.4570508 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2299398240 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111756600163 A.U. after 14 cycles Convg = 0.3843D-08 -V/T = 1.0052 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 0.000172776 0.000538031 -0.001152046 2 6 0.001442047 -0.000022812 -0.000949390 3 6 0.000693196 -0.003851993 0.001447228 4 6 -0.000199337 0.002019659 0.000349812 5 1 -0.001423969 0.001040841 0.000374372 6 1 -0.000376254 -0.000427427 0.000363824 7 1 -0.000386656 -0.000280935 0.000030914 8 1 -0.000239839 0.000160498 0.000235253 9 6 -0.000699207 0.000956074 -0.001407520 10 1 -0.000322697 0.000359288 0.000209808 11 1 -0.000009853 0.000174716 0.000027541 12 6 0.001147887 -0.001148136 0.001168137 13 1 0.000138254 0.000317882 0.000160473 14 1 0.000005888 -0.000124796 -0.000066802 15 1 -0.000070960 -0.000312853 -0.000510549 16 1 0.000128724 0.000601962 -0.000281055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851993 RMS 0.000901830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002180831 RMS 0.000508358 Search for a saddle point. Step number 28 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 22 23 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06366 -0.00140 0.00602 0.00822 0.01132 Eigenvalues --- 0.01197 0.01415 0.01690 0.02193 0.02318 Eigenvalues --- 0.02474 0.02822 0.02944 0.03232 0.03645 Eigenvalues --- 0.04224 0.04626 0.06243 0.06305 0.06769 Eigenvalues --- 0.06978 0.07098 0.07639 0.08171 0.08688 Eigenvalues --- 0.09905 0.10686 0.15456 0.27610 0.27862 Eigenvalues --- 0.30838 0.31737 0.33089 0.33232 0.33522 Eigenvalues --- 0.34822 0.37666 0.38428 0.43968 0.47903 Eigenvalues --- 0.57905 0.96988 Eigenvectors required to have negative eigenvalues: R5 R10 D43 D40 D32 1 0.48020 0.46646 -0.20651 0.19016 0.18746 R15 D41 R14 D36 D42 1 0.18466 -0.18025 0.17097 0.16609 -0.14917 RFO step: Lambda0=2.698153032D-08 Lambda=-1.63269632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05745748 RMS(Int)= 0.00378520 Iteration 2 RMS(Cart)= 0.00337824 RMS(Int)= 0.00116369 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00116364 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 0.00169 0.00000 -0.00130 -0.00058 2.61086 R2 2.64079 -0.00114 0.00000 0.00090 0.00214 2.64293 R3 2.08093 0.00022 0.00000 0.00444 0.00444 2.08537 R4 2.07734 -0.00009 0.00000 0.00118 0.00232 2.07967 R5 3.97157 0.00027 0.00000 0.05675 0.05535 4.02692 R6 4.53076 0.00052 0.00000 0.08393 0.08437 4.61513 R7 2.08073 0.00023 0.00000 0.00023 0.00023 2.08096 R8 2.61466 -0.00218 0.00000 -0.02130 -0.02076 2.59390 R9 2.07529 0.00004 0.00000 0.00932 0.01034 2.08562 R10 4.03231 -0.00029 0.00000 -0.05482 -0.05653 3.97577 R11 4.55146 -0.00015 0.00000 -0.02395 -0.02331 4.52815 R12 2.07950 0.00019 0.00000 0.00391 0.00391 2.08342 R13 2.08167 0.00040 0.00000 0.00441 0.00441 2.08607 R14 4.89678 -0.00034 0.00000 -0.02595 -0.02609 4.87069 R15 4.84279 0.00003 0.00000 0.03968 0.03945 4.88225 R16 2.07885 -0.00004 0.00000 0.00004 0.00004 2.07889 R17 2.07679 0.00015 0.00000 0.00455 0.00509 2.08188 R18 2.61192 0.00107 0.00000 0.00617 0.00495 2.61687 R19 2.08020 -0.00005 0.00000 -0.00208 -0.00208 2.07811 R20 2.07902 -0.00036 0.00000 0.00228 0.00245 2.08147 A1 2.11077 0.00056 0.00000 0.01170 0.01070 2.12147 A2 2.07605 0.00157 0.00000 0.06399 0.06414 2.14019 A3 2.08354 -0.00211 0.00000 -0.07983 -0.07935 2.00419 A4 2.09739 0.00001 0.00000 -0.00477 -0.00341 2.09397 A5 1.73466 -0.00015 0.00000 -0.02292 -0.02550 1.70916 A6 1.56067 0.00019 0.00000 -0.05854 -0.05926 1.50141 A7 2.11332 -0.00023 0.00000 -0.00038 -0.00026 2.11307 A8 1.48621 -0.00026 0.00000 0.02819 0.02872 1.51493 A9 1.99995 0.00016 0.00000 0.00352 0.00241 2.00236 A10 1.55386 0.00039 0.00000 0.03741 0.03854 1.59240 A11 2.10217 -0.00081 0.00000 -0.01373 -0.01288 2.08929 A12 1.72511 0.00084 0.00000 0.02792 0.02585 1.75097 A13 1.56428 0.00043 0.00000 0.05949 0.05905 1.62333 A14 2.10936 0.00079 0.00000 0.04043 0.03929 2.14866 A15 1.47907 -0.00003 0.00000 -0.02215 -0.02127 1.45780 A16 2.00715 -0.00020 0.00000 -0.03817 -0.03816 1.96898 A17 1.54269 -0.00015 0.00000 -0.00817 -0.00741 1.53528 A18 2.00462 -0.00011 0.00000 -0.01799 -0.02118 1.98345 A19 2.12187 -0.00065 0.00000 -0.02713 -0.02803 2.09383 A20 2.06811 -0.00021 0.00000 -0.01091 -0.01064 2.05747 A21 2.07976 0.00089 0.00000 0.03942 0.03996 2.11972 A22 1.57129 0.00008 0.00000 -0.00308 -0.00257 1.56872 A23 1.91737 -0.00014 0.00000 0.01122 0.00840 1.92577 A24 1.38350 -0.00004 0.00000 0.02353 0.02459 1.40808 A25 1.32246 0.00004 0.00000 -0.01902 -0.01778 1.30467 A26 2.34299 -0.00009 0.00000 0.01051 0.00589 2.34888 A27 2.01739 -0.00009 0.00000 -0.01092 -0.01206 2.00533 A28 2.09085 0.00023 0.00000 0.00765 0.00831 2.09915 A29 2.09729 -0.00013 0.00000 -0.00614 -0.00539 2.09190 A30 1.92305 -0.00058 0.00000 -0.02607 -0.02887 1.89418 A31 1.57249 0.00013 0.00000 0.00810 0.00896 1.58145 A32 2.35531 -0.00061 0.00000 -0.02572 -0.03046 2.32484 A33 1.36995 0.00031 0.00000 -0.02283 -0.02160 1.34835 A34 1.34429 -0.00001 0.00000 0.04648 0.04763 1.39192 A35 2.09464 0.00016 0.00000 -0.00157 -0.00138 2.09326 A36 2.09066 0.00015 0.00000 0.00532 0.00674 2.09740 A37 2.00926 -0.00023 0.00000 -0.00318 -0.00431 2.00495 A38 3.67399 -0.00003 0.00000 -0.05892 -0.05952 3.61447 A39 2.09608 0.00029 0.00000 0.00497 0.00400 2.10008 D1 2.96751 -0.00011 0.00000 -0.04580 -0.04716 2.92035 D2 1.05496 0.00011 0.00000 -0.01933 -0.02021 1.03476 D3 1.50052 0.00008 0.00000 -0.04453 -0.04607 1.45445 D4 -0.59556 -0.00022 0.00000 -0.04950 -0.05007 -0.64563 D5 -0.00168 0.00000 0.00000 -0.01037 -0.01027 -0.01195 D6 -1.91423 0.00022 0.00000 0.01610 0.01668 -1.89755 D7 -1.46868 0.00019 0.00000 -0.00909 -0.00918 -1.47786 D8 2.71843 -0.00011 0.00000 -0.01406 -0.01319 2.70525 D9 -0.00281 0.00005 0.00000 0.06161 0.06143 0.05862 D10 -2.96739 -0.00020 0.00000 0.04851 0.04891 -2.91847 D11 2.96565 0.00030 0.00000 0.04007 0.04054 3.00619 D12 0.00108 0.00004 0.00000 0.02697 0.02802 0.02910 D13 -0.91910 0.00052 0.00000 -0.10415 -0.10397 -1.02307 D14 -3.05269 0.00042 0.00000 -0.09987 -0.09965 3.13084 D15 1.19924 0.00035 0.00000 -0.09954 -0.09975 1.09949 D16 -0.93436 0.00025 0.00000 -0.09526 -0.09542 -1.02978 D17 -2.94031 -0.00052 0.00000 -0.06819 -0.06714 -3.00745 D18 0.02311 -0.00037 0.00000 -0.06003 -0.05946 -0.03635 D19 -1.03241 -0.00031 0.00000 -0.04097 -0.04065 -1.07306 D20 1.93101 -0.00016 0.00000 -0.03281 -0.03297 1.89803 D21 -1.47982 -0.00024 0.00000 -0.05772 -0.05700 -1.53682 D22 1.48360 -0.00010 0.00000 -0.04956 -0.04932 1.43428 D23 0.59823 0.00017 0.00000 -0.02589 -0.02473 0.57350 D24 -2.72153 0.00032 0.00000 -0.01774 -0.01705 -2.73859 D25 3.01840 0.00083 0.00000 -0.07249 -0.07336 2.94505 D26 0.89075 0.00057 0.00000 -0.08202 -0.08322 0.80753 D27 0.90671 0.00000 0.00000 -0.11383 -0.11374 0.79296 D28 -1.22094 -0.00026 0.00000 -0.12336 -0.12361 -1.34455 D29 0.01154 0.00030 0.00000 0.13121 0.13105 0.14259 D30 -0.02619 -0.00003 0.00000 0.18468 0.18346 0.15727 D31 1.79844 0.00015 0.00000 0.12310 0.12238 1.92082 D32 -1.80422 0.00029 0.00000 0.12371 0.12387 -1.68034 D33 0.06375 0.00031 0.00000 0.18022 0.18055 0.24430 D34 0.02602 -0.00002 0.00000 0.23370 0.23296 0.25898 D35 1.85065 0.00016 0.00000 0.17212 0.17188 2.02253 D36 -1.75200 0.00031 0.00000 0.17272 0.17337 -1.57864 D37 -1.76819 0.00017 0.00000 0.12388 0.12451 -1.64368 D38 -1.80591 -0.00016 0.00000 0.17736 0.17692 -1.62900 D39 0.01872 0.00003 0.00000 0.11578 0.11584 0.13455 D40 2.69924 0.00017 0.00000 0.11639 0.11733 2.81657 D41 1.80458 0.00017 0.00000 0.15130 0.15091 1.95550 D42 1.76685 -0.00016 0.00000 0.20477 0.20333 1.97018 D43 -2.69170 0.00002 0.00000 0.14320 0.14224 -2.54945 D44 -0.01117 0.00017 0.00000 0.14380 0.14373 0.13256 Item Value Threshold Converged? Maximum Force 0.002181 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.252505 0.001800 NO RMS Displacement 0.058497 0.001200 NO Predicted change in Energy=-9.670400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193014 0.867909 0.077992 2 6 0 0.081440 0.572976 -0.366553 3 6 0 -0.933425 3.189082 -0.472248 4 6 0 -1.690452 2.174897 0.059219 5 1 0 -1.808525 0.145828 0.641487 6 1 0 -2.619371 2.381843 0.618580 7 1 0 -1.271836 4.234741 -0.371482 8 1 0 0.524552 -0.411295 -0.152095 9 6 0 0.733282 3.127281 0.810177 10 1 0 1.276483 3.803018 0.133027 11 1 0 0.166687 3.629592 1.610405 12 6 0 1.159577 1.821099 0.982812 13 1 0 2.112743 1.492370 0.543802 14 1 0 0.829380 1.242339 1.859874 15 1 0 0.515790 1.094608 -1.233660 16 1 0 -0.239659 3.043780 -1.316687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381607 0.000000 3 C 2.399582 2.808048 0.000000 4 C 1.398576 2.426321 1.372632 0.000000 5 H 1.103532 2.184163 3.356725 2.114261 0.000000 6 H 2.149122 3.396596 2.164245 1.103903 2.378605 7 H 3.397616 3.903831 1.103665 2.145623 4.246569 8 H 2.153911 1.100513 3.897552 3.411640 2.526541 9 C 3.058018 2.886878 2.103888 2.710251 3.921518 10 H 3.836184 3.480069 2.372123 3.385104 4.811533 11 H 3.438600 3.641226 2.396193 2.823346 4.120300 12 C 2.694801 2.130957 2.892963 3.016764 3.425298 13 H 3.396316 2.408365 3.631849 3.894221 4.147176 14 H 2.721283 2.442220 3.512276 3.234437 3.105696 15 H 2.166064 1.101197 2.658344 2.775980 3.133497 16 H 2.754710 2.666595 1.102498 2.180109 3.833264 6 7 8 9 10 6 H 0.000000 7 H 2.495857 0.000000 8 H 4.275490 4.986059 0.000000 9 C 3.439865 2.577457 3.673017 0.000000 10 H 4.175306 2.633409 4.290353 1.100100 0.000000 11 H 3.209784 2.522585 4.423035 1.101685 1.855902 12 C 3.837649 3.683958 2.583574 1.384789 2.159585 13 H 4.815564 4.451260 2.574988 2.155644 2.491418 14 H 3.838381 4.283518 2.622107 2.159654 3.120734 15 H 3.862253 3.714753 1.854077 2.890732 3.127614 16 H 3.137904 1.837713 3.725296 2.340329 2.230874 11 12 13 14 15 11 H 0.000000 12 C 2.156467 0.000000 13 H 3.080989 1.099690 0.000000 14 H 2.490055 1.101468 1.855150 0.000000 15 H 3.825797 2.419711 2.422363 3.112895 0.000000 16 H 3.012667 2.956435 3.376698 3.805072 2.092096 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 -1.283666 -0.650876 0.263911 2 6 0 -0.436233 -1.388276 -0.540412 3 6 0 -0.332585 1.417485 -0.494589 4 6 0 -1.212804 0.744933 0.315971 5 1 0 -1.917896 -1.111992 1.040382 6 1 0 -1.758975 1.259773 1.125439 7 1 0 -0.187636 2.503556 -0.362243 8 1 0 -0.366809 -2.479036 -0.411764 9 6 0 1.492320 0.630010 0.195303 10 1 0 2.009953 1.083991 -0.662705 11 1 0 1.450694 1.259956 1.098157 12 6 0 1.408989 -0.747395 0.311295 13 1 0 1.967034 -1.391396 -0.383808 14 1 0 1.176702 -1.207952 1.284516 15 1 0 -0.132833 -1.021337 -1.533357 16 1 0 -0.056366 1.069147 -1.503482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3937413 3.8603377 2.4735901 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2857209528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113311681564 A.U. after 14 cycles Convg = 0.9256D-08 -V/T = 1.0053 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 -0.005065241 0.000176311 0.005494945 2 6 -0.000991650 -0.002146822 0.002592176 3 6 0.002391859 0.016847553 -0.003882137 4 6 -0.002042391 -0.008421260 -0.001348396 5 1 0.005222950 -0.004452867 -0.001138418 6 1 0.001465190 0.001566112 -0.002072493 7 1 0.001108404 -0.001537795 0.001438093 8 1 -0.000690395 0.000805302 -0.000453987 9 6 -0.000244015 -0.000007091 0.002619223 10 1 0.002356704 0.000041606 0.001398151 11 1 -0.001052936 -0.001084032 -0.001622731 12 6 -0.000600238 0.000163939 -0.001866897 13 1 -0.001256435 -0.001121836 -0.002221560 14 1 0.000380948 0.001240386 -0.000925367 15 1 0.001047665 0.000840010 0.002109050 16 1 -0.002030418 -0.002909516 -0.000119653 ------------------------------------------------------------------- Cartesian Forces: Max 0.016847553 RMS 0.003435142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009576114 RMS 0.001782456 Search for a saddle point. Step number 29 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 21 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06501 -0.00282 0.00477 0.00710 0.00896 Eigenvalues --- 0.01229 0.01470 0.01769 0.02232 0.02316 Eigenvalues --- 0.02536 0.02822 0.02959 0.03238 0.03643 Eigenvalues --- 0.04272 0.04728 0.06246 0.06651 0.06928 Eigenvalues --- 0.07054 0.07370 0.07825 0.08218 0.08668 Eigenvalues --- 0.10021 0.10905 0.15495 0.27606 0.27845 Eigenvalues --- 0.30912 0.31742 0.33083 0.33227 0.33501 Eigenvalues --- 0.34789 0.37672 0.38478 0.43987 0.47919 Eigenvalues --- 0.58188 0.97160 Eigenvectors required to have negative eigenvalues: R5 R10 D43 R15 D40 1 0.49021 0.45558 -0.20761 0.19478 0.19219 D32 D41 D36 R14 D42 1 0.18599 -0.18152 0.16705 0.16311 -0.15259 RFO step: Lambda0=1.299533753D-05 Lambda=-4.26744558D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.05833157 RMS(Int)= 0.00260713 Iteration 2 RMS(Cart)= 0.00243454 RMS(Int)= 0.00111985 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00111985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61086 -0.00141 0.00000 0.00727 0.00748 2.61834 R2 2.64293 0.00347 0.00000 -0.00817 -0.00787 2.63506 R3 2.08537 -0.00058 0.00000 -0.00448 -0.00448 2.08089 R4 2.07967 -0.00123 0.00000 -0.00552 -0.00489 2.07477 R5 4.02692 -0.00072 0.00000 -0.01600 -0.01577 4.01115 R6 4.61513 -0.00202 0.00000 0.02821 0.02896 4.64408 R7 2.08096 -0.00085 0.00000 -0.00277 -0.00277 2.07819 R8 2.59390 0.00958 0.00000 0.03718 0.03730 2.63120 R9 2.08562 -0.00179 0.00000 -0.01011 -0.00894 2.07668 R10 3.97577 0.00099 0.00000 -0.02105 -0.02289 3.95289 R11 4.52815 -0.00012 0.00000 -0.04918 -0.04981 4.47833 R12 2.08342 -0.00080 0.00000 -0.00381 -0.00381 2.07961 R13 2.08607 -0.00199 0.00000 -0.00748 -0.00748 2.07860 R14 4.87069 0.00035 0.00000 -0.06657 -0.06674 4.80395 R15 4.88225 -0.00034 0.00000 0.02171 0.02163 4.90388 R16 2.07889 0.00033 0.00000 0.00537 0.00537 2.08426 R17 2.08188 -0.00100 0.00000 -0.00265 -0.00118 2.08071 R18 2.61687 0.00002 0.00000 -0.00942 -0.00986 2.60701 R19 2.07811 0.00013 0.00000 0.00229 0.00229 2.08040 R20 2.08147 0.00017 0.00000 -0.00762 -0.00781 2.07366 A1 2.12147 -0.00201 0.00000 -0.00802 -0.00936 2.11211 A2 2.14019 -0.00612 0.00000 -0.09610 -0.09573 2.04446 A3 2.00419 0.00804 0.00000 0.10823 0.10898 2.11317 A4 2.09397 -0.00071 0.00000 0.01414 0.01453 2.10850 A5 1.70916 0.00080 0.00000 -0.00090 -0.00121 1.70795 A6 1.50141 -0.00015 0.00000 -0.01442 -0.01373 1.48768 A7 2.11307 0.00095 0.00000 -0.00619 -0.00729 2.10578 A8 1.51493 0.00100 0.00000 0.04784 0.04758 1.56252 A9 2.00236 -0.00014 0.00000 0.00830 0.00811 2.01047 A10 1.59240 -0.00165 0.00000 -0.06497 -0.06526 1.52714 A11 2.08929 0.00130 0.00000 0.01570 0.01687 2.10616 A12 1.75097 -0.00219 0.00000 0.03037 0.02726 1.77823 A13 1.62333 -0.00091 0.00000 0.08440 0.08284 1.70618 A14 2.14866 -0.00288 0.00000 -0.04332 -0.04279 2.10587 A15 1.45780 -0.00006 0.00000 -0.06477 -0.06333 1.39448 A16 1.96898 0.00183 0.00000 0.02705 0.02616 1.99514 A17 1.53528 0.00126 0.00000 -0.01022 -0.00866 1.52662 A18 1.98345 0.00113 0.00000 -0.02041 -0.02054 1.96291 A19 2.09383 0.00232 0.00000 0.04337 0.04183 2.13566 A20 2.05747 0.00085 0.00000 0.01618 0.01660 2.07407 A21 2.11972 -0.00330 0.00000 -0.05466 -0.05416 2.06557 A22 1.56872 0.00021 0.00000 0.01498 0.01589 1.58462 A23 1.92577 0.00033 0.00000 0.01659 0.01466 1.94043 A24 1.40808 0.00093 0.00000 0.05824 0.06013 1.46821 A25 1.30467 -0.00047 0.00000 -0.05570 -0.05458 1.25010 A26 2.34888 -0.00023 0.00000 0.01182 0.00621 2.35509 A27 2.00533 -0.00009 0.00000 0.00550 0.00462 2.00995 A28 2.09915 -0.00047 0.00000 -0.01225 -0.01253 2.08662 A29 2.09190 0.00043 0.00000 0.00009 0.00154 2.09343 A30 1.89418 0.00193 0.00000 0.00428 0.00267 1.89684 A31 1.58145 -0.00093 0.00000 -0.05728 -0.05741 1.52404 A32 2.32484 0.00162 0.00000 -0.00229 -0.00561 2.31923 A33 1.34835 -0.00096 0.00000 -0.07003 -0.07009 1.27826 A34 1.39192 -0.00004 0.00000 0.04866 0.04893 1.44085 A35 2.09326 -0.00044 0.00000 -0.00554 -0.00562 2.08764 A36 2.09740 -0.00060 0.00000 0.00796 0.00835 2.10575 A37 2.00495 0.00097 0.00000 0.00953 0.00900 2.01396 A38 3.61447 0.00080 0.00000 -0.02060 -0.02101 3.59346 A39 2.10008 -0.00141 0.00000 -0.09177 -0.09205 2.00803 D1 2.92035 0.00053 0.00000 0.04035 0.03939 2.95974 D2 1.03476 -0.00049 0.00000 0.00798 0.00693 1.04168 D3 1.45445 -0.00064 0.00000 -0.00492 -0.00611 1.44833 D4 -0.64563 0.00077 0.00000 0.08685 0.08593 -0.55970 D5 -0.01195 0.00016 0.00000 0.00315 0.00370 -0.00825 D6 -1.89755 -0.00087 0.00000 -0.02922 -0.02876 -1.92631 D7 -1.47786 -0.00101 0.00000 -0.04212 -0.04180 -1.51966 D8 2.70525 0.00039 0.00000 0.04965 0.05025 2.75549 D9 0.05862 -0.00039 0.00000 -0.05040 -0.05053 0.00809 D10 -2.91847 0.00082 0.00000 -0.07786 -0.07812 -2.99659 D11 3.00619 -0.00154 0.00000 -0.03791 -0.03696 2.96924 D12 0.02910 -0.00033 0.00000 -0.06538 -0.06454 -0.03545 D13 -1.02307 -0.00139 0.00000 -0.06053 -0.05989 -1.08296 D14 3.13084 -0.00098 0.00000 -0.03250 -0.03238 3.09846 D15 1.09949 -0.00063 0.00000 -0.07840 -0.07749 1.02200 D16 -1.02978 -0.00021 0.00000 -0.05037 -0.04998 -1.07976 D17 -3.00745 0.00190 0.00000 0.09499 0.09681 -2.91064 D18 -0.03635 0.00107 0.00000 0.13071 0.13103 0.09468 D19 -1.07306 0.00134 0.00000 0.09170 0.09300 -0.98006 D20 1.89803 0.00051 0.00000 0.12742 0.12723 2.02526 D21 -1.53682 0.00131 0.00000 0.06831 0.07161 -1.46521 D22 1.43428 0.00048 0.00000 0.10403 0.10583 1.54011 D23 0.57350 0.00073 0.00000 0.08950 0.08959 0.66309 D24 -2.73859 -0.00010 0.00000 0.12522 0.12381 -2.61477 D25 2.94505 -0.00215 0.00000 -0.13918 -0.13829 2.80676 D26 0.80753 -0.00182 0.00000 -0.13625 -0.13535 0.67218 D27 0.79296 0.00071 0.00000 -0.09538 -0.09484 0.69813 D28 -1.34455 0.00105 0.00000 -0.09245 -0.09190 -1.43646 D29 0.14259 -0.00091 0.00000 0.09143 0.09210 0.23468 D30 0.15727 -0.00028 0.00000 0.13831 0.13804 0.29531 D31 1.92082 -0.00100 0.00000 0.02046 0.02050 1.94132 D32 -1.68034 -0.00092 0.00000 0.05247 0.05287 -1.62748 D33 0.24430 -0.00038 0.00000 0.16182 0.16235 0.40664 D34 0.25898 0.00026 0.00000 0.20869 0.20829 0.46727 D35 2.02253 -0.00047 0.00000 0.09084 0.09075 2.11328 D36 -1.57864 -0.00039 0.00000 0.12286 0.12312 -1.45552 D37 -1.64368 -0.00117 0.00000 0.06745 0.06857 -1.57511 D38 -1.62900 -0.00053 0.00000 0.11432 0.11451 -1.51449 D39 0.13455 -0.00126 0.00000 -0.00353 -0.00303 0.13152 D40 2.81657 -0.00118 0.00000 0.02849 0.02934 2.84591 D41 1.95550 -0.00082 0.00000 0.08256 0.08286 2.03836 D42 1.97018 -0.00019 0.00000 0.12943 0.12880 2.09899 D43 -2.54945 -0.00092 0.00000 0.01158 0.01127 -2.53819 D44 0.13256 -0.00084 0.00000 0.04360 0.04364 0.17620 Item Value Threshold Converged? Maximum Force 0.009576 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.215983 0.001800 NO RMS Displacement 0.058161 0.001200 NO Predicted change in Energy=-2.974741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201190 0.852054 0.086441 2 6 0 0.082568 0.565215 -0.348859 3 6 0 -0.949531 3.224423 -0.433400 4 6 0 -1.699046 2.153972 0.047279 5 1 0 -1.743058 0.051957 0.614434 6 1 0 -2.665952 2.366829 0.526515 7 1 0 -1.273517 4.259623 -0.257189 8 1 0 0.532837 -0.418640 -0.162521 9 6 0 0.758512 3.129385 0.770382 10 1 0 1.322976 3.737846 0.043992 11 1 0 0.243057 3.699885 1.558528 12 6 0 1.134087 1.821989 1.000329 13 1 0 2.063679 1.436499 0.553963 14 1 0 0.783973 1.288075 1.892798 15 1 0 0.539321 1.141776 -1.166395 16 1 0 -0.285065 3.099182 -1.301650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385567 0.000000 3 C 2.441660 2.853728 0.000000 4 C 1.394412 2.419757 1.392369 0.000000 5 H 1.101159 2.127035 3.433975 2.177629 0.000000 6 H 2.152612 3.400949 2.145462 1.099946 2.493611 7 H 3.425616 3.936498 1.098934 2.169688 4.322575 8 H 2.164138 1.097923 3.942423 3.412279 2.450473 9 C 3.081306 2.878292 2.091777 2.741150 3.968972 10 H 3.834190 3.429071 2.378190 3.411933 4.828224 11 H 3.516110 3.672878 2.369832 2.906111 4.259500 12 C 2.688770 2.122612 2.892035 3.007517 3.399984 13 H 3.349556 2.345000 3.640191 3.863884 4.051155 14 H 2.719175 2.457543 3.487933 3.212647 3.089998 15 H 2.164004 1.099732 2.662965 2.740042 3.093268 16 H 2.795652 2.732024 1.100481 2.170801 3.883645 6 7 8 9 10 6 H 0.000000 7 H 2.477042 0.000000 8 H 4.297192 5.015777 0.000000 9 C 3.516805 2.542141 3.675557 0.000000 10 H 4.245475 2.665471 4.235958 1.102945 0.000000 11 H 3.362204 2.431076 4.473056 1.101062 1.860507 12 C 3.868029 3.649653 2.595022 1.379571 2.149597 13 H 4.820340 4.445771 2.509655 2.148525 2.470812 14 H 3.864249 4.205450 2.683334 2.156591 3.116085 15 H 3.826287 3.719410 1.855452 2.783835 2.969635 16 H 3.089846 1.847852 3.787037 2.320190 2.191903 11 12 13 14 15 11 H 0.000000 12 C 2.152212 0.000000 13 H 3.073554 1.100903 0.000000 14 H 2.494224 1.097335 1.857997 0.000000 15 H 3.749253 2.347580 2.317361 3.072445 0.000000 16 H 2.969911 2.990706 3.424094 3.824585 2.128226 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 -1.361423 -0.516104 0.251057 2 6 0 -0.578119 -1.336363 -0.544813 3 6 0 -0.147718 1.483133 -0.450141 4 6 0 -1.143935 0.860469 0.297210 5 1 0 -2.040980 -1.008398 0.964078 6 1 0 -1.690599 1.459291 1.040482 7 1 0 0.145613 2.520928 -0.238967 8 1 0 -0.635298 -2.429021 -0.453916 9 6 0 1.563233 0.450246 0.167372 10 1 0 2.108700 0.786151 -0.730470 11 1 0 1.653428 1.110159 1.044137 12 6 0 1.299335 -0.892732 0.340533 13 1 0 1.740628 -1.627368 -0.350522 14 1 0 1.015366 -1.284612 1.325386 15 1 0 -0.163613 -0.966668 -1.493982 16 1 0 0.078520 1.147641 -1.473527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739106 3.8729695 2.4465546 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2073115548 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113445059657 A.U. after 14 cycles Convg = 0.9706D-08 -V/T = 1.0053 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 0.004363441 0.000693023 -0.001812107 2 6 0.002274090 0.006855632 0.003205415 3 6 0.002641279 -0.009073154 0.003139917 4 6 0.000183112 0.003991879 -0.002476850 5 1 -0.004362448 0.002915171 0.000562163 6 1 -0.000581066 -0.000641997 0.002703505 7 1 -0.002100647 -0.001108063 -0.000155273 8 1 -0.000744980 0.000042836 0.000259628 9 6 -0.005340285 0.008928538 -0.000742929 10 1 0.001568716 0.000091221 0.002768878 11 1 -0.000653529 -0.000459354 -0.000541763 12 6 0.002668166 -0.009833278 -0.004521553 13 1 0.000754332 -0.000366969 0.000722191 14 1 0.000086891 0.000146839 0.001287957 15 1 0.000001832 -0.001362403 -0.002565584 16 1 -0.000758904 -0.000819920 -0.001833593 ------------------------------------------------------------------- Cartesian Forces: Max 0.009833278 RMS 0.003255697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007167806 RMS 0.001598680 Search for a saddle point. Step number 30 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 17 20 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06082 0.00076 0.00229 0.00732 0.01083 Eigenvalues --- 0.01179 0.01413 0.01859 0.02228 0.02369 Eigenvalues --- 0.02581 0.02748 0.02943 0.03254 0.03754 Eigenvalues --- 0.04436 0.04718 0.06224 0.06679 0.06857 Eigenvalues --- 0.07050 0.07505 0.07871 0.08226 0.08977 Eigenvalues --- 0.09973 0.11136 0.15673 0.27568 0.27802 Eigenvalues --- 0.31031 0.31761 0.33063 0.33224 0.33416 Eigenvalues --- 0.34623 0.37728 0.38555 0.44027 0.48236 Eigenvalues --- 0.58507 0.97173 Eigenvectors required to have negative eigenvalues: R5 R10 D43 R15 D40 1 -0.48072 -0.46249 0.20709 -0.19256 -0.19030 D41 R14 D32 D42 D36 1 0.18516 -0.18442 -0.17805 0.15385 -0.15150 RFO step: Lambda0=1.074327885D-04 Lambda=-2.39602036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04183852 RMS(Int)= 0.00155657 Iteration 2 RMS(Cart)= 0.00150263 RMS(Int)= 0.00057603 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00057603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61834 0.00095 0.00000 -0.00446 -0.00434 2.61400 R2 2.63506 -0.00412 0.00000 0.00845 0.00901 2.64406 R3 2.08089 0.00030 0.00000 0.00041 0.00041 2.08130 R4 2.07477 0.00096 0.00000 0.00246 0.00285 2.07763 R5 4.01115 -0.00236 0.00000 -0.02563 -0.02588 3.98527 R6 4.64408 0.00043 0.00000 -0.04484 -0.04421 4.59987 R7 2.07819 0.00119 0.00000 0.00292 0.00292 2.08112 R8 2.63120 -0.00717 0.00000 -0.01538 -0.01492 2.61627 R9 2.07668 0.00014 0.00000 -0.00080 -0.00011 2.07657 R10 3.95289 -0.00031 0.00000 0.06591 0.06501 4.01790 R11 4.47833 0.00022 0.00000 0.03037 0.03038 4.50872 R12 2.07961 0.00108 0.00000 0.00067 0.00067 2.08028 R13 2.07860 0.00156 0.00000 0.00191 0.00191 2.08051 R14 4.80395 -0.00040 0.00000 0.06931 0.06890 4.87285 R15 4.90388 -0.00142 0.00000 -0.04373 -0.04384 4.86004 R16 2.08426 -0.00097 0.00000 -0.00442 -0.00442 2.07984 R17 2.08071 -0.00094 0.00000 -0.00540 -0.00473 2.07598 R18 2.60701 0.00625 0.00000 0.00801 0.00741 2.61442 R19 2.08040 0.00047 0.00000 0.00031 0.00031 2.08071 R20 2.07366 0.00006 0.00000 0.00395 0.00356 2.07722 A1 2.11211 0.00155 0.00000 -0.00442 -0.00517 2.10694 A2 2.04446 0.00451 0.00000 0.04832 0.04859 2.09305 A3 2.11317 -0.00591 0.00000 -0.04490 -0.04445 2.06872 A4 2.10850 -0.00043 0.00000 -0.00880 -0.00816 2.10034 A5 1.70795 -0.00021 0.00000 0.00929 0.00885 1.71680 A6 1.48768 -0.00016 0.00000 0.01574 0.01588 1.50356 A7 2.10578 0.00004 0.00000 0.00987 0.00915 2.11493 A8 1.56252 -0.00006 0.00000 -0.02920 -0.02932 1.53320 A9 2.01047 -0.00013 0.00000 -0.01272 -0.01312 1.99735 A10 1.52714 0.00164 0.00000 0.03815 0.03802 1.56516 A11 2.10616 -0.00226 0.00000 -0.01733 -0.01665 2.08951 A12 1.77823 0.00183 0.00000 -0.02190 -0.02329 1.75494 A13 1.70618 0.00093 0.00000 -0.06513 -0.06541 1.64077 A14 2.10587 0.00036 0.00000 0.01730 0.01722 2.12309 A15 1.39448 0.00003 0.00000 0.03285 0.03330 1.42778 A16 1.99514 0.00093 0.00000 0.00514 0.00461 1.99975 A17 1.52662 0.00089 0.00000 0.00824 0.00913 1.53575 A18 1.96291 0.00082 0.00000 0.02150 0.02073 1.98364 A19 2.13566 -0.00124 0.00000 -0.01756 -0.01812 2.11754 A20 2.07407 -0.00064 0.00000 -0.00779 -0.00780 2.06627 A21 2.06557 0.00191 0.00000 0.02165 0.02175 2.08732 A22 1.58462 0.00168 0.00000 0.01062 0.01102 1.59563 A23 1.94043 -0.00177 0.00000 -0.01607 -0.01734 1.92309 A24 1.46821 0.00171 0.00000 -0.01927 -0.01832 1.44990 A25 1.25010 0.00037 0.00000 0.01478 0.01533 1.26543 A26 2.35509 -0.00174 0.00000 -0.01117 -0.01379 2.34130 A27 2.00995 0.00025 0.00000 0.00227 0.00168 2.01162 A28 2.08662 -0.00033 0.00000 0.00149 0.00159 2.08822 A29 2.09343 -0.00002 0.00000 0.00539 0.00591 2.09934 A30 1.89684 -0.00154 0.00000 0.00930 0.00821 1.90505 A31 1.52404 0.00054 0.00000 0.02496 0.02487 1.54891 A32 2.31923 -0.00112 0.00000 0.01817 0.01652 2.33576 A33 1.27826 0.00043 0.00000 0.03344 0.03342 1.31168 A34 1.44085 0.00098 0.00000 -0.02844 -0.02810 1.41274 A35 2.08764 0.00119 0.00000 0.00357 0.00356 2.09119 A36 2.10575 -0.00110 0.00000 -0.01200 -0.01164 2.09411 A37 2.01396 -0.00019 0.00000 0.00050 0.00007 2.01403 A38 3.59346 -0.00012 0.00000 0.02561 0.02503 3.61848 A39 2.00803 0.00174 0.00000 0.06253 0.06254 2.07057 D1 2.95974 0.00113 0.00000 0.01331 0.01311 2.97285 D2 1.04168 0.00132 0.00000 0.02625 0.02617 1.06785 D3 1.44833 0.00125 0.00000 0.03696 0.03688 1.48522 D4 -0.55970 -0.00049 0.00000 -0.02558 -0.02565 -0.58535 D5 -0.00825 0.00082 0.00000 0.02406 0.02419 0.01594 D6 -1.92631 0.00100 0.00000 0.03701 0.03724 -1.88907 D7 -1.51966 0.00093 0.00000 0.04771 0.04796 -1.47170 D8 2.75549 -0.00081 0.00000 -0.01482 -0.01458 2.74091 D9 0.00809 0.00037 0.00000 -0.00321 -0.00273 0.00535 D10 -2.99659 -0.00007 0.00000 0.02700 0.02730 -2.96930 D11 2.96924 0.00177 0.00000 -0.00494 -0.00444 2.96480 D12 -0.03545 0.00133 0.00000 0.02527 0.02559 -0.00985 D13 -1.08296 0.00104 0.00000 0.04235 0.04284 -1.04012 D14 3.09846 -0.00020 0.00000 0.02810 0.02826 3.12673 D15 1.02200 0.00130 0.00000 0.05773 0.05837 1.08037 D16 -1.07976 0.00005 0.00000 0.04349 0.04379 -1.03597 D17 -2.91064 -0.00162 0.00000 -0.01770 -0.01741 -2.92805 D18 0.09468 -0.00136 0.00000 -0.04996 -0.05005 0.04462 D19 -0.98006 -0.00148 0.00000 -0.03358 -0.03327 -1.01333 D20 2.02526 -0.00122 0.00000 -0.06584 -0.06592 1.95934 D21 -1.46521 -0.00119 0.00000 -0.01835 -0.01689 -1.48210 D22 1.54011 -0.00093 0.00000 -0.05061 -0.04953 1.49058 D23 0.66309 0.00078 0.00000 -0.03273 -0.03265 0.63045 D24 -2.61477 0.00104 0.00000 -0.06499 -0.06529 -2.68006 D25 2.80676 0.00133 0.00000 0.10010 0.10016 2.90692 D26 0.67218 0.00138 0.00000 0.09769 0.09789 0.77007 D27 0.69813 0.00064 0.00000 0.08220 0.08239 0.78051 D28 -1.43646 0.00068 0.00000 0.07979 0.08012 -1.35633 D29 0.23468 0.00032 0.00000 -0.08150 -0.08115 0.15354 D30 0.29531 -0.00057 0.00000 -0.10920 -0.10981 0.18550 D31 1.94132 0.00052 0.00000 -0.04368 -0.04379 1.89753 D32 -1.62748 0.00021 0.00000 -0.06473 -0.06458 -1.69205 D33 0.40664 0.00030 0.00000 -0.12861 -0.12789 0.27875 D34 0.46727 -0.00059 0.00000 -0.15631 -0.15656 0.31071 D35 2.11328 0.00050 0.00000 -0.09079 -0.09054 2.02274 D36 -1.45552 0.00019 0.00000 -0.11184 -0.11132 -1.56684 D37 -1.57511 -0.00044 0.00000 -0.08488 -0.08418 -1.65929 D38 -1.51449 -0.00132 0.00000 -0.11258 -0.11284 -1.62733 D39 0.13152 -0.00023 0.00000 -0.04706 -0.04683 0.08470 D40 2.84591 -0.00054 0.00000 -0.06811 -0.06761 2.77830 D41 2.03836 -0.00025 0.00000 -0.10724 -0.10709 1.93127 D42 2.09899 -0.00114 0.00000 -0.13494 -0.13575 1.96323 D43 -2.53819 -0.00005 0.00000 -0.06942 -0.06973 -2.60792 D44 0.17620 -0.00036 0.00000 -0.09047 -0.09052 0.08568 Item Value Threshold Converged? Maximum Force 0.007168 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.177867 0.001800 NO RMS Displacement 0.042020 0.001200 NO Predicted change in Energy=-1.451728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197968 0.863831 0.100144 2 6 0 0.079120 0.577754 -0.347788 3 6 0 -0.945433 3.208033 -0.474014 4 6 0 -1.701386 2.167885 0.039201 5 1 0 -1.763872 0.107443 0.666411 6 1 0 -2.650444 2.387124 0.552360 7 1 0 -1.276697 4.245650 -0.328612 8 1 0 0.527810 -0.407179 -0.154557 9 6 0 0.749850 3.125989 0.806580 10 1 0 1.321113 3.787912 0.138115 11 1 0 0.172539 3.635879 1.589879 12 6 0 1.154133 1.814290 0.979936 13 1 0 2.087450 1.462837 0.513308 14 1 0 0.829973 1.252246 1.867240 15 1 0 0.519403 1.119876 -1.199298 16 1 0 -0.261938 3.060499 -1.324255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383271 0.000000 3 C 2.426668 2.825599 0.000000 4 C 1.399179 2.418363 1.384472 0.000000 5 H 1.101376 2.155554 3.403538 2.154697 0.000000 6 H 2.152814 3.396263 2.152764 1.100958 2.448665 7 H 3.409800 3.910508 1.098875 2.152384 4.283943 8 H 2.158390 1.099433 3.916919 3.411423 2.488098 9 C 3.067639 2.876794 2.126179 2.741422 3.930657 10 H 3.859723 3.476171 2.418304 3.430711 4.831365 11 H 3.432471 3.621521 2.385911 2.840987 4.129448 12 C 2.685105 2.108916 2.909410 3.027210 3.395052 13 H 3.365039 2.357594 3.635780 3.882931 4.085734 14 H 2.717727 2.434146 3.529680 3.253905 3.079057 15 H 2.168749 1.101279 2.651826 2.750292 3.117570 16 H 2.780363 2.689578 1.100837 2.174347 3.865113 6 7 8 9 10 6 H 0.000000 7 H 2.473340 0.000000 8 H 4.290589 4.993532 0.000000 9 C 3.488918 2.578604 3.668291 0.000000 10 H 4.231675 2.678802 4.279459 1.100604 0.000000 11 H 3.256542 2.480467 4.417646 1.098560 1.857406 12 C 3.871145 3.678688 2.571824 1.383492 2.152145 13 H 4.827367 4.446388 2.524971 2.154357 2.476694 14 H 3.889750 4.268524 2.632993 2.154607 3.108166 15 H 3.836945 3.708710 1.850257 2.846250 3.090279 16 H 3.111282 1.850845 3.743886 2.359759 2.274578 11 12 13 14 15 11 H 0.000000 12 C 2.157253 0.000000 13 H 3.089984 1.101065 0.000000 14 H 2.488143 1.099218 1.859766 0.000000 15 H 3.772280 2.373638 2.347214 3.085066 0.000000 16 H 3.002001 2.977850 3.383605 3.827230 2.095739 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 -1.251386 -0.716744 0.269603 2 6 0 -0.362365 -1.397266 -0.542781 3 6 0 -0.398100 1.427428 -0.480828 4 6 0 -1.264573 0.682033 0.300435 5 1 0 -1.835036 -1.265083 1.025716 6 1 0 -1.866219 1.182897 1.074558 7 1 0 -0.286327 2.504613 -0.294536 8 1 0 -0.245566 -2.486385 -0.448272 9 6 0 1.475034 0.687648 0.200885 10 1 0 1.998595 1.151935 -0.648615 11 1 0 1.387517 1.316064 1.097696 12 6 0 1.433317 -0.691038 0.308274 13 1 0 1.989965 -1.313189 -0.409650 14 1 0 1.231586 -1.160372 1.281573 15 1 0 -0.053613 -0.988811 -1.517795 16 1 0 -0.112466 1.105969 -1.494199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803972 3.8535280 2.4559390 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1864178359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112079478254 A.U. after 14 cycles Convg = 0.7408D-08 -V/T = 1.0052 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 -0.000019341 0.003377698 -0.000991113 2 6 0.000178157 -0.000219069 0.001267794 3 6 0.000007982 -0.001602941 0.001361249 4 6 0.002347812 -0.000709327 -0.001036476 5 1 -0.000073560 -0.000146689 -0.000486748 6 1 -0.000074920 0.000244334 0.000743921 7 1 -0.000262462 0.000106468 -0.000348877 8 1 -0.000586031 0.000315423 0.000528942 9 6 -0.001088646 0.000223088 -0.000306306 10 1 -0.000090200 0.000125071 0.000514633 11 1 -0.000820516 -0.000114887 0.000317745 12 6 0.001003365 -0.000488761 -0.002078146 13 1 -0.000026332 -0.000057906 0.000289918 14 1 0.000170789 -0.000152754 0.000044551 15 1 -0.000273020 -0.000177690 -0.000032138 16 1 -0.000393076 -0.000722057 0.000211050 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377698 RMS 0.000870071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002677581 RMS 0.000460974 Search for a saddle point. Step number 31 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 21 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06136 -0.00046 0.00478 0.00916 0.01057 Eigenvalues --- 0.01222 0.01414 0.01835 0.02244 0.02368 Eigenvalues --- 0.02592 0.02746 0.02954 0.03258 0.03777 Eigenvalues --- 0.04422 0.04770 0.06250 0.06687 0.06871 Eigenvalues --- 0.07083 0.07530 0.07741 0.08228 0.09182 Eigenvalues --- 0.10078 0.11112 0.15715 0.27603 0.27843 Eigenvalues --- 0.31071 0.31768 0.33083 0.33232 0.33506 Eigenvalues --- 0.34753 0.37772 0.38564 0.44099 0.48199 Eigenvalues --- 0.58866 0.97345 Eigenvectors required to have negative eigenvalues: R5 R10 D40 R15 D43 1 0.49769 0.44749 0.20320 0.20303 -0.19413 D32 R14 D41 D36 D42 1 0.18717 0.17646 -0.17501 0.16013 -0.14679 RFO step: Lambda0=1.498209646D-05 Lambda=-1.53657541D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.06254375 RMS(Int)= 0.00972236 Iteration 2 RMS(Cart)= 0.00676033 RMS(Int)= 0.00203760 Iteration 3 RMS(Cart)= 0.00005736 RMS(Int)= 0.00203653 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00203653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 -0.00067 0.00000 -0.00346 -0.00280 2.61120 R2 2.64406 -0.00254 0.00000 -0.01401 -0.01306 2.63100 R3 2.08130 -0.00011 0.00000 0.00241 0.00241 2.08371 R4 2.07763 -0.00014 0.00000 -0.00486 -0.00309 2.07454 R5 3.98527 -0.00069 0.00000 0.01463 0.01269 3.99796 R6 4.59987 -0.00006 0.00000 -0.10100 -0.10215 4.49772 R7 2.08112 -0.00017 0.00000 -0.00407 -0.00407 2.07704 R8 2.61627 -0.00268 0.00000 -0.01886 -0.01854 2.59773 R9 2.07657 0.00027 0.00000 -0.00122 0.00059 2.07716 R10 4.01790 -0.00059 0.00000 -0.00052 -0.00237 4.01553 R11 4.50872 -0.00013 0.00000 -0.01083 -0.01040 4.49832 R12 2.08028 -0.00031 0.00000 -0.00208 -0.00208 2.07820 R13 2.08051 0.00046 0.00000 0.00888 0.00888 2.08939 R14 4.87285 -0.00016 0.00000 0.02871 0.02844 4.90130 R15 4.86004 -0.00030 0.00000 -0.01046 -0.01004 4.85000 R16 2.07984 -0.00028 0.00000 -0.00445 -0.00445 2.07539 R17 2.07598 0.00052 0.00000 0.00828 0.01000 2.08598 R18 2.61442 0.00019 0.00000 -0.00928 -0.01021 2.60421 R19 2.08071 -0.00013 0.00000 -0.00388 -0.00388 2.07683 R20 2.07722 0.00003 0.00000 0.00178 0.00371 2.08094 A1 2.10694 0.00083 0.00000 0.02858 0.02825 2.13518 A2 2.09305 -0.00054 0.00000 -0.04774 -0.04767 2.04538 A3 2.06872 -0.00027 0.00000 0.02001 0.01996 2.08868 A4 2.10034 -0.00006 0.00000 -0.01516 -0.01356 2.08679 A5 1.71680 -0.00020 0.00000 0.02587 0.02116 1.73796 A6 1.50356 0.00011 0.00000 0.07215 0.07092 1.57447 A7 2.11493 -0.00030 0.00000 -0.00649 -0.00551 2.10942 A8 1.53320 -0.00007 0.00000 -0.07485 -0.07336 1.45984 A9 1.99735 0.00029 0.00000 0.02496 0.02324 2.02059 A10 1.56516 0.00015 0.00000 -0.02238 -0.02013 1.54503 A11 2.08951 0.00000 0.00000 0.01455 0.01452 2.10403 A12 1.75494 0.00016 0.00000 -0.03135 -0.03391 1.72103 A13 1.64077 -0.00002 0.00000 -0.08939 -0.09039 1.55037 A14 2.12309 -0.00043 0.00000 -0.02958 -0.03071 2.09238 A15 1.42778 0.00015 0.00000 0.06212 0.06412 1.49190 A16 1.99975 0.00028 0.00000 0.02371 0.02468 2.02443 A17 1.53575 0.00009 0.00000 -0.00825 -0.00689 1.52886 A18 1.98364 0.00034 0.00000 0.02424 0.01901 2.00265 A19 2.11754 0.00011 0.00000 0.00923 0.00892 2.12646 A20 2.06627 0.00002 0.00000 -0.00115 -0.00134 2.06493 A21 2.08732 -0.00012 0.00000 -0.00707 -0.00680 2.08052 A22 1.59563 0.00006 0.00000 -0.03031 -0.02963 1.56600 A23 1.92309 -0.00013 0.00000 0.01634 0.01299 1.93608 A24 1.44990 -0.00004 0.00000 -0.08201 -0.07926 1.37064 A25 1.26543 0.00016 0.00000 0.04159 0.04332 1.30874 A26 2.34130 -0.00006 0.00000 0.02649 0.01915 2.36046 A27 2.01162 0.00019 0.00000 0.00642 0.00432 2.01594 A28 2.08822 0.00016 0.00000 0.02251 0.02355 2.11176 A29 2.09934 -0.00034 0.00000 -0.02005 -0.01842 2.08093 A30 1.90505 -0.00039 0.00000 0.01653 0.01289 1.91794 A31 1.54891 0.00004 0.00000 0.04070 0.04154 1.59045 A32 2.33576 -0.00039 0.00000 0.02274 0.01167 2.34743 A33 1.31168 0.00019 0.00000 0.08518 0.08667 1.39835 A34 1.41274 0.00001 0.00000 -0.11392 -0.11205 1.30069 A35 2.09119 0.00047 0.00000 0.01450 0.01304 2.10424 A36 2.09411 -0.00007 0.00000 0.00272 0.00524 2.09935 A37 2.01403 -0.00040 0.00000 -0.01546 -0.01620 1.99783 A38 3.61848 -0.00020 0.00000 0.06567 0.06541 3.68389 A39 2.07057 0.00015 0.00000 0.02757 0.02524 2.09581 D1 2.97285 0.00013 0.00000 -0.06309 -0.06634 2.90651 D2 1.06785 -0.00002 0.00000 -0.05983 -0.06114 1.00671 D3 1.48522 0.00014 0.00000 -0.02047 -0.02395 1.46127 D4 -0.58535 -0.00001 0.00000 -0.04803 -0.04919 -0.63454 D5 0.01594 -0.00002 0.00000 -0.07054 -0.07164 -0.05571 D6 -1.88907 -0.00016 0.00000 -0.06727 -0.06645 -1.95551 D7 -1.47170 -0.00001 0.00000 -0.02792 -0.02925 -1.50095 D8 2.74091 -0.00016 0.00000 -0.05548 -0.05449 2.68642 D9 0.00535 0.00023 0.00000 0.03641 0.03722 0.04257 D10 -2.96930 0.00015 0.00000 0.03027 0.03247 -2.93683 D11 2.96480 0.00034 0.00000 0.03669 0.03569 3.00049 D12 -0.00985 0.00026 0.00000 0.03055 0.03094 0.02108 D13 -1.04012 0.00078 0.00000 0.15735 0.15553 -0.88459 D14 3.12673 0.00033 0.00000 0.12271 0.12114 -3.03532 D15 1.08037 0.00048 0.00000 0.14915 0.14805 1.22842 D16 -1.03597 0.00003 0.00000 0.11451 0.11366 -0.92231 D17 -2.92805 -0.00047 0.00000 -0.04112 -0.03860 -2.96666 D18 0.04462 -0.00038 0.00000 -0.03433 -0.03328 0.01134 D19 -1.01333 -0.00021 0.00000 -0.03465 -0.03386 -1.04719 D20 1.95934 -0.00012 0.00000 -0.02785 -0.02853 1.93081 D21 -1.48210 -0.00032 0.00000 -0.02025 -0.01755 -1.49964 D22 1.49058 -0.00023 0.00000 -0.01345 -0.01222 1.47836 D23 0.63045 -0.00011 0.00000 -0.07119 -0.06875 0.56170 D24 -2.68006 -0.00001 0.00000 -0.06439 -0.06342 -2.74348 D25 2.90692 0.00009 0.00000 0.13020 0.12973 3.03665 D26 0.77007 -0.00008 0.00000 0.11488 0.11400 0.88407 D27 0.78051 0.00050 0.00000 0.16432 0.16403 0.94454 D28 -1.35633 0.00033 0.00000 0.14900 0.14829 -1.20804 D29 0.15354 0.00009 0.00000 -0.14461 -0.14456 0.00897 D30 0.18550 -0.00041 0.00000 -0.24140 -0.24192 -0.05643 D31 1.89753 0.00010 0.00000 -0.07702 -0.07752 1.82000 D32 -1.69205 0.00001 0.00000 -0.07646 -0.07625 -1.76831 D33 0.27875 0.00008 0.00000 -0.21459 -0.21533 0.06342 D34 0.31071 -0.00042 0.00000 -0.31138 -0.31269 -0.00198 D35 2.02274 0.00010 0.00000 -0.14700 -0.14829 1.87445 D36 -1.56684 0.00001 0.00000 -0.14643 -0.14702 -1.71386 D37 -1.65929 0.00001 0.00000 -0.12910 -0.12820 -1.78750 D38 -1.62733 -0.00049 0.00000 -0.22589 -0.22556 -1.85290 D39 0.08470 0.00003 0.00000 -0.06151 -0.06116 0.02353 D40 2.77830 -0.00006 0.00000 -0.06094 -0.05989 2.71841 D41 1.93127 -0.00006 0.00000 -0.15321 -0.15387 1.77740 D42 1.96323 -0.00056 0.00000 -0.25001 -0.25123 1.71200 D43 -2.60792 -0.00004 0.00000 -0.08562 -0.08683 -2.69475 D44 0.08568 -0.00013 0.00000 -0.08506 -0.08556 0.00012 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.226852 0.001800 NO RMS Displacement 0.066905 0.001200 NO Predicted change in Energy=-1.288913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208843 0.894008 0.096842 2 6 0 0.063563 0.550558 -0.318328 3 6 0 -0.933167 3.222128 -0.495738 4 6 0 -1.685933 2.200402 0.032572 5 1 0 -1.783270 0.129495 0.645837 6 1 0 -2.628843 2.440729 0.557587 7 1 0 -1.256851 4.267205 -0.389651 8 1 0 0.474835 -0.430925 -0.048678 9 6 0 0.720769 3.119245 0.834383 10 1 0 1.244853 3.873844 0.232666 11 1 0 0.077779 3.515834 1.639225 12 6 0 1.197756 1.829728 0.927957 13 1 0 2.126665 1.539063 0.417597 14 1 0 0.939309 1.203687 1.796223 15 1 0 0.523303 1.038405 -1.189371 16 1 0 -0.228273 3.016663 -1.314473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381789 0.000000 3 C 2.418117 2.856961 0.000000 4 C 1.392268 2.430195 1.374661 0.000000 5 H 1.102652 2.125487 3.404445 2.161995 0.000000 6 H 2.149657 3.404264 2.143687 1.105656 2.462638 7 H 3.408436 3.944875 1.099187 2.152687 4.297674 8 H 2.147417 1.097800 3.940447 3.405789 2.428056 9 C 3.036288 2.891161 2.124926 2.698034 3.904403 10 H 3.862446 3.569771 2.387273 3.380821 4.833258 11 H 3.302774 3.553178 2.380408 2.724404 3.989689 12 C 2.712571 2.115631 2.916593 3.042167 3.443385 13 H 3.412418 2.403147 3.609634 3.888639 4.162519 14 H 2.756511 2.380091 3.582367 3.315992 3.144791 15 H 2.162297 1.099123 2.714973 2.779228 3.084539 16 H 2.731116 2.675658 1.099735 2.146063 3.820546 6 7 8 9 10 6 H 0.000000 7 H 2.472981 0.000000 8 H 4.271623 5.018707 0.000000 9 C 3.428833 2.593656 3.666604 0.000000 10 H 4.143055 2.607783 4.382136 1.098247 0.000000 11 H 3.106701 2.542072 4.310867 1.103852 1.862429 12 C 3.892730 3.701686 2.566512 1.378088 2.159643 13 H 4.842256 4.420699 2.612816 2.155743 2.502597 14 H 3.974443 4.357327 2.508257 2.154590 3.109309 15 H 3.867092 3.772751 1.860769 2.909376 3.253081 16 H 3.098233 1.864705 3.739313 2.351337 2.301846 11 12 13 14 15 11 H 0.000000 12 C 2.145508 0.000000 13 H 3.098053 1.099011 0.000000 14 H 2.472429 1.101184 1.850107 0.000000 15 H 3.786437 2.358847 2.324602 3.018965 0.000000 16 H 3.011175 2.910476 3.275531 3.785044 2.119911 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 -1.191301 -0.794638 0.270145 2 6 0 -0.254999 -1.452116 -0.504711 3 6 0 -0.512153 1.393249 -0.503934 4 6 0 -1.300531 0.593215 0.288594 5 1 0 -1.742644 -1.395496 1.012326 6 1 0 -1.929201 1.059398 1.069570 7 1 0 -0.496790 2.482613 -0.358119 8 1 0 -0.054618 -2.516471 -0.325374 9 6 0 1.388709 0.805933 0.242453 10 1 0 1.874861 1.412521 -0.533339 11 1 0 1.163264 1.332722 1.185935 12 6 0 1.511603 -0.566639 0.250899 13 1 0 2.118851 -1.078036 -0.509067 14 1 0 1.385913 -1.129659 1.188883 15 1 0 0.016571 -1.075988 -1.501129 16 1 0 -0.184167 1.034370 -1.490366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3601531 3.8872960 2.4470438 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2680012302 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112309313275 A.U. after 15 cycles Convg = 0.1380D-08 -V/T = 1.0052 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 0.003380461 -0.009687051 0.002234378 2 6 -0.001828644 0.003175042 -0.002217725 3 6 0.003061321 0.001422468 -0.003685507 4 6 -0.009873762 0.000985628 0.002356820 5 1 -0.002642778 0.002356587 0.001479769 6 1 0.001282939 -0.001099954 -0.000685687 7 1 0.000921558 -0.000757798 -0.000291533 8 1 0.000604462 -0.000826631 -0.001365577 9 6 -0.002099460 0.003393611 0.005570775 10 1 0.001067242 0.000072315 -0.000239366 11 1 0.001911467 0.000348999 -0.001415438 12 6 0.001860144 -0.002853594 0.002155227 13 1 0.000209620 0.000141664 -0.001619133 14 1 0.000053614 0.001181822 0.000356440 15 1 0.001453750 -0.000123991 -0.000697630 16 1 0.000638066 0.002270884 -0.001935812 ------------------------------------------------------------------- Cartesian Forces: Max 0.009873762 RMS 0.002762843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007254612 RMS 0.001324178 Search for a saddle point. Step number 32 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 22 23 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06157 0.00109 0.00364 0.00633 0.01114 Eigenvalues --- 0.01363 0.01461 0.01879 0.02236 0.02335 Eigenvalues --- 0.02603 0.02758 0.02949 0.03321 0.03760 Eigenvalues --- 0.04702 0.04916 0.06238 0.06694 0.06928 Eigenvalues --- 0.07122 0.07476 0.07622 0.08199 0.09723 Eigenvalues --- 0.10630 0.11145 0.15759 0.27617 0.27930 Eigenvalues --- 0.31201 0.31810 0.33106 0.33246 0.33581 Eigenvalues --- 0.34834 0.37776 0.38588 0.44075 0.48234 Eigenvalues --- 0.59686 0.97514 Eigenvectors required to have negative eigenvalues: R5 R10 D40 R15 D32 1 -0.50311 -0.44127 -0.21139 -0.20374 -0.19861 D43 D41 R14 D36 D42 1 0.19205 0.18216 -0.17357 -0.16894 0.16168 RFO step: Lambda0=6.119180329D-05 Lambda=-1.32470605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01632267 RMS(Int)= 0.00027957 Iteration 2 RMS(Cart)= 0.00025046 RMS(Int)= 0.00012553 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 0.00159 0.00000 0.00039 0.00035 2.61155 R2 2.63100 0.00447 0.00000 0.01091 0.01087 2.64187 R3 2.08371 0.00048 0.00000 -0.00165 -0.00165 2.08206 R4 2.07454 0.00031 0.00000 0.00215 0.00215 2.07670 R5 3.99796 0.00195 0.00000 0.00467 0.00468 4.00265 R6 4.49772 0.00048 0.00000 0.04152 0.04143 4.53915 R7 2.07704 0.00111 0.00000 0.00307 0.00307 2.08011 R8 2.59773 0.00725 0.00000 0.01362 0.01362 2.61135 R9 2.07716 -0.00075 0.00000 -0.00055 -0.00050 2.07666 R10 4.01553 0.00188 0.00000 -0.01016 -0.01008 4.00545 R11 4.49832 0.00095 0.00000 0.04012 0.04000 4.53832 R12 2.07820 0.00143 0.00000 0.00217 0.00217 2.08037 R13 2.08939 -0.00166 0.00000 -0.00735 -0.00735 2.08204 R14 4.90130 -0.00001 0.00000 -0.02938 -0.02941 4.87189 R15 4.85000 0.00045 0.00000 0.01519 0.01525 4.86525 R16 2.07539 0.00069 0.00000 0.00386 0.00386 2.07925 R17 2.08598 -0.00239 0.00000 -0.00808 -0.00792 2.07806 R18 2.60421 0.00280 0.00000 0.00904 0.00908 2.61329 R19 2.07683 0.00089 0.00000 0.00235 0.00235 2.07918 R20 2.08094 -0.00060 0.00000 -0.00305 -0.00300 2.07793 A1 2.13518 -0.00188 0.00000 -0.01986 -0.02000 2.11518 A2 2.04538 0.00476 0.00000 0.04327 0.04333 2.08871 A3 2.08868 -0.00286 0.00000 -0.02256 -0.02249 2.06619 A4 2.08679 0.00012 0.00000 0.00653 0.00656 2.09334 A5 1.73796 0.00106 0.00000 0.00001 -0.00024 1.73771 A6 1.57447 -0.00001 0.00000 -0.00473 -0.00480 1.56967 A7 2.10942 0.00098 0.00000 0.00650 0.00652 2.11595 A8 1.45984 0.00022 0.00000 0.01758 0.01756 1.47739 A9 2.02059 -0.00111 0.00000 -0.01696 -0.01702 2.00357 A10 1.54503 -0.00019 0.00000 0.00367 0.00376 1.54880 A11 2.10403 -0.00058 0.00000 -0.01047 -0.01045 2.09358 A12 1.72103 0.00036 0.00000 0.01302 0.01291 1.73394 A13 1.55037 0.00069 0.00000 0.01659 0.01640 1.56677 A14 2.09238 0.00174 0.00000 0.02567 0.02531 2.11768 A15 1.49190 -0.00063 0.00000 -0.01301 -0.01287 1.47904 A16 2.02443 -0.00118 0.00000 -0.02247 -0.02236 2.00207 A17 1.52886 0.00060 0.00000 0.02059 0.02031 1.54917 A18 2.00265 -0.00029 0.00000 0.01089 0.01026 2.01291 A19 2.12646 -0.00107 0.00000 -0.01069 -0.01080 2.11566 A20 2.06493 -0.00026 0.00000 0.00114 0.00115 2.06608 A21 2.08052 0.00127 0.00000 0.00804 0.00808 2.08860 A22 1.56600 0.00053 0.00000 0.00662 0.00642 1.57243 A23 1.93608 -0.00094 0.00000 -0.01636 -0.01651 1.91957 A24 1.37064 0.00064 0.00000 0.00859 0.00848 1.37912 A25 1.30874 -0.00011 0.00000 0.01888 0.01905 1.32780 A26 2.36046 -0.00100 0.00000 -0.01220 -0.01235 2.34810 A27 2.01594 -0.00068 0.00000 -0.00485 -0.00495 2.01099 A28 2.11176 -0.00061 0.00000 -0.01568 -0.01577 2.09600 A29 2.08093 0.00134 0.00000 0.01341 0.01344 2.09436 A30 1.91794 0.00054 0.00000 0.00113 0.00107 1.91901 A31 1.59045 0.00026 0.00000 -0.01573 -0.01579 1.57466 A32 2.34743 0.00076 0.00000 0.00137 0.00108 2.34851 A33 1.39835 -0.00023 0.00000 -0.01738 -0.01744 1.38091 A34 1.30069 0.00032 0.00000 0.02887 0.02888 1.32957 A35 2.10424 -0.00097 0.00000 -0.01127 -0.01135 2.09288 A36 2.09935 -0.00051 0.00000 -0.00490 -0.00489 2.09446 A37 1.99783 0.00147 0.00000 0.01486 0.01489 2.01271 A38 3.68389 0.00097 0.00000 0.00177 0.00172 3.68562 A39 2.09581 0.00004 0.00000 -0.00197 -0.00201 2.09380 D1 2.90651 0.00035 0.00000 0.03774 0.03766 2.94417 D2 1.00671 0.00069 0.00000 0.02833 0.02832 1.03502 D3 1.46127 0.00011 0.00000 0.02064 0.02060 1.48187 D4 -0.63454 0.00007 0.00000 0.02261 0.02261 -0.61193 D5 -0.05571 0.00047 0.00000 0.03432 0.03429 -0.02142 D6 -1.95551 0.00081 0.00000 0.02491 0.02494 -1.93057 D7 -1.50095 0.00023 0.00000 0.01721 0.01723 -1.48373 D8 2.68642 0.00018 0.00000 0.01918 0.01924 2.70566 D9 0.04257 -0.00071 0.00000 -0.03249 -0.03231 0.01026 D10 -2.93683 -0.00046 0.00000 -0.02253 -0.02237 -2.95920 D11 3.00049 -0.00007 0.00000 -0.02247 -0.02243 2.97806 D12 0.02108 0.00018 0.00000 -0.01250 -0.01248 0.00860 D13 -0.88459 -0.00173 0.00000 -0.01928 -0.01933 -0.90391 D14 -3.03532 -0.00093 0.00000 -0.00023 -0.00027 -3.03560 D15 1.22842 -0.00069 0.00000 -0.01201 -0.01202 1.21640 D16 -0.92231 0.00011 0.00000 0.00704 0.00703 -0.91528 D17 -2.96666 0.00056 0.00000 0.01055 0.01062 -2.95603 D18 0.01134 0.00017 0.00000 -0.00014 -0.00010 0.01124 D19 -1.04719 -0.00034 0.00000 0.00098 0.00085 -1.04634 D20 1.93081 -0.00073 0.00000 -0.00972 -0.00987 1.92094 D21 -1.49964 0.00028 0.00000 0.00615 0.00611 -1.49353 D22 1.47836 -0.00011 0.00000 -0.00454 -0.00461 1.47374 D23 0.56170 0.00087 0.00000 0.03700 0.03739 0.59909 D24 -2.74348 0.00048 0.00000 0.02630 0.02666 -2.71682 D25 3.03665 0.00045 0.00000 -0.00056 -0.00056 3.03609 D26 0.88407 0.00111 0.00000 0.01768 0.01778 0.90185 D27 0.94454 -0.00142 0.00000 -0.03014 -0.03031 0.91423 D28 -1.20804 -0.00075 0.00000 -0.01190 -0.01197 -1.22001 D29 0.00897 -0.00077 0.00000 -0.00663 -0.00665 0.00232 D30 -0.05643 0.00029 0.00000 0.01001 0.01000 -0.04643 D31 1.82000 -0.00057 0.00000 -0.03166 -0.03164 1.78837 D32 -1.76831 -0.00022 0.00000 -0.03136 -0.03139 -1.79970 D33 0.06342 -0.00105 0.00000 -0.01109 -0.01110 0.05232 D34 -0.00198 0.00001 0.00000 0.00555 0.00555 0.00358 D35 1.87445 -0.00084 0.00000 -0.03613 -0.03608 1.83837 D36 -1.71386 -0.00050 0.00000 -0.03582 -0.03584 -1.74970 D37 -1.78750 -0.00047 0.00000 0.00473 0.00466 -1.78284 D38 -1.85290 0.00060 0.00000 0.02137 0.02131 -1.83159 D39 0.02353 -0.00026 0.00000 -0.02031 -0.02033 0.00320 D40 2.71841 0.00008 0.00000 -0.02000 -0.02008 2.69832 D41 1.77740 -0.00046 0.00000 0.02497 0.02494 1.80235 D42 1.71200 0.00060 0.00000 0.04160 0.04159 1.75360 D43 -2.69475 -0.00026 0.00000 -0.00007 -0.00004 -2.69479 D44 0.00012 0.00009 0.00000 0.00024 0.00020 0.00033 Item Value Threshold Converged? Maximum Force 0.007255 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.064938 0.001800 NO RMS Displacement 0.016340 0.001200 NO Predicted change in Energy=-6.542165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212665 0.878595 0.109081 2 6 0 0.059721 0.555497 -0.322762 3 6 0 -0.919551 3.204818 -0.498698 4 6 0 -1.694074 2.188578 0.027547 5 1 0 -1.800781 0.138749 0.675348 6 1 0 -2.638688 2.432154 0.539668 7 1 0 -1.242219 4.250227 -0.395585 8 1 0 0.487002 -0.428187 -0.083042 9 6 0 0.715451 3.124078 0.847752 10 1 0 1.252584 3.870056 0.243063 11 1 0 0.091643 3.535891 1.654309 12 6 0 1.192219 1.828913 0.935112 13 1 0 2.111658 1.545519 0.401373 14 1 0 0.947326 1.210736 1.810893 15 1 0 0.510873 1.054934 -1.193778 16 1 0 -0.216847 3.019512 -1.325631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381972 0.000000 3 C 2.422111 2.829987 0.000000 4 C 1.398020 2.421873 1.381869 0.000000 5 H 1.101777 2.152063 3.399372 2.152402 0.000000 6 H 2.152322 3.398093 2.151894 1.101768 2.445445 7 H 3.409320 3.918084 1.098921 2.152582 4.285224 8 H 2.152546 1.098940 3.917893 3.408340 2.475989 9 C 3.050485 2.897877 2.119593 2.711772 3.908112 10 H 3.878690 3.567825 2.389753 3.399501 4.840719 11 H 3.339187 3.576671 2.401574 2.765934 4.010014 12 C 2.714571 2.118109 2.899740 3.046920 3.447054 13 H 3.403137 2.390598 3.570942 3.877740 4.166683 14 H 2.769845 2.402013 3.577122 3.333691 3.160809 15 H 2.167744 1.100746 2.674182 2.763797 3.110751 16 H 2.762892 2.674622 1.100886 2.168811 3.848579 6 7 8 9 10 6 H 0.000000 7 H 2.475927 0.000000 8 H 4.282435 4.997544 0.000000 9 C 3.438593 2.578094 3.679287 0.000000 10 H 4.159030 2.603160 4.378053 1.100292 0.000000 11 H 3.148867 2.547847 4.346102 1.099664 1.857704 12 C 3.898220 3.682391 2.574580 1.382893 2.156117 13 H 4.834359 4.381675 2.601861 2.154181 2.483252 14 H 3.995919 4.347547 2.546557 2.154597 3.102137 15 H 3.849844 3.730997 1.853093 2.913941 3.246468 16 H 3.112819 1.852305 3.731763 2.367215 2.311591 11 12 13 14 15 11 H 0.000000 12 C 2.154597 0.000000 13 H 3.100305 1.100253 0.000000 14 H 2.482551 1.099595 1.858627 0.000000 15 H 3.800328 2.365469 2.312507 3.040199 0.000000 16 H 3.040042 2.917868 3.252250 3.803256 2.099173 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 -1.259677 -0.696243 0.283386 2 6 0 -0.385470 -1.413858 -0.510741 3 6 0 -0.380314 1.416125 -0.511124 4 6 0 -1.252936 0.701755 0.287480 5 1 0 -1.858688 -1.219359 1.045913 6 1 0 -1.840334 1.225986 1.058218 7 1 0 -0.267681 2.499855 -0.368049 8 1 0 -0.276261 -2.497681 -0.365589 9 6 0 1.458555 0.687818 0.250983 10 1 0 2.002609 1.236802 -0.532129 11 1 0 1.305749 1.239464 1.189917 12 6 0 1.454724 -0.695068 0.253072 13 1 0 1.999196 -1.246444 -0.528012 14 1 0 1.298584 -1.243075 1.193506 15 1 0 -0.087238 -1.048946 -1.505497 16 1 0 -0.085221 1.050225 -1.506608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768054 3.8561465 2.4513592 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1820504270 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111663597122 A.U. after 14 cycles Convg = 0.4597D-08 -V/T = 1.0052 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 -0.000226381 0.000780763 0.000089327 2 6 -0.000006747 0.000076277 -0.000021881 3 6 0.000082171 -0.000052818 0.000207991 4 6 0.000219990 -0.000756878 -0.000588772 5 1 0.000160516 0.000072415 0.000285510 6 1 -0.000006591 0.000020396 0.000011262 7 1 0.000085630 0.000017093 0.000064839 8 1 -0.000016837 -0.000041198 -0.000170404 9 6 -0.000300668 0.000236520 0.000079447 10 1 0.000123578 -0.000143818 0.000063856 11 1 -0.000007367 -0.000013098 0.000032872 12 6 0.000042932 0.000052524 -0.000091906 13 1 0.000001771 -0.000110244 0.000027796 14 1 0.000015634 -0.000017413 0.000008628 15 1 0.000010444 0.000021457 -0.000021042 16 1 -0.000178074 -0.000141979 0.000022478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780763 RMS 0.000210447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000738520 RMS 0.000098251 Search for a saddle point. Step number 33 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 22 23 27 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06116 0.00051 0.00425 0.00720 0.01116 Eigenvalues --- 0.01371 0.01516 0.01879 0.02191 0.02342 Eigenvalues --- 0.02596 0.02735 0.02954 0.03320 0.03702 Eigenvalues --- 0.04751 0.04900 0.06221 0.06685 0.06919 Eigenvalues --- 0.07126 0.07494 0.07810 0.08214 0.09761 Eigenvalues --- 0.10710 0.11277 0.15771 0.27627 0.27916 Eigenvalues --- 0.31232 0.31816 0.33109 0.33247 0.33574 Eigenvalues --- 0.34848 0.37812 0.38601 0.44172 0.48239 Eigenvalues --- 0.60067 0.97545 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D32 R15 1 0.48595 0.45345 0.21547 0.20389 0.19130 D43 R14 D36 D41 D42 1 -0.18933 0.18546 0.18063 -0.17777 -0.15189 RFO step: Lambda0=6.783423508D-08 Lambda=-3.87300818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01081061 RMS(Int)= 0.00008381 Iteration 2 RMS(Cart)= 0.00009726 RMS(Int)= 0.00002549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 0.00000 0.00000 0.00056 0.00056 2.61211 R2 2.64187 -0.00074 0.00000 -0.00361 -0.00361 2.63827 R3 2.08206 0.00001 0.00000 0.00035 0.00035 2.08241 R4 2.07670 0.00001 0.00000 -0.00050 -0.00050 2.07620 R5 4.00265 -0.00003 0.00000 0.01317 0.01314 4.01579 R6 4.53915 0.00001 0.00000 0.00561 0.00562 4.54477 R7 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 R8 2.61135 -0.00019 0.00000 -0.00123 -0.00123 2.61013 R9 2.07666 0.00007 0.00000 -0.00025 -0.00023 2.07643 R10 4.00545 0.00000 0.00000 -0.00921 -0.00923 3.99622 R11 4.53832 0.00004 0.00000 0.01090 0.01088 4.54919 R12 2.08037 -0.00011 0.00000 0.00003 0.00003 2.08040 R13 2.08204 0.00002 0.00000 0.00051 0.00051 2.08255 R14 4.87189 -0.00009 0.00000 -0.00934 -0.00933 4.86256 R15 4.86525 -0.00001 0.00000 0.01544 0.01546 4.88071 R16 2.07925 -0.00007 0.00000 0.00036 0.00036 2.07961 R17 2.07806 -0.00002 0.00000 0.00051 0.00054 2.07860 R18 2.61329 -0.00004 0.00000 0.00014 0.00014 2.61343 R19 2.07918 0.00002 0.00000 -0.00050 -0.00050 2.07868 R20 2.07793 -0.00005 0.00000 -0.00029 -0.00029 2.07764 A1 2.11518 0.00007 0.00000 0.00055 0.00049 2.11567 A2 2.08871 -0.00008 0.00000 -0.00279 -0.00276 2.08595 A3 2.06619 0.00001 0.00000 0.00150 0.00152 2.06772 A4 2.09334 0.00005 0.00000 0.00437 0.00438 2.09772 A5 1.73771 -0.00007 0.00000 -0.01024 -0.01028 1.72744 A6 1.56967 -0.00005 0.00000 -0.00620 -0.00621 1.56346 A7 2.11595 0.00000 0.00000 -0.00200 -0.00200 2.11395 A8 1.47739 0.00002 0.00000 0.00083 0.00084 1.47824 A9 2.00357 -0.00006 0.00000 -0.00105 -0.00105 2.00252 A10 1.54880 0.00009 0.00000 0.00483 0.00482 1.55362 A11 2.09358 0.00008 0.00000 0.00108 0.00109 2.09467 A12 1.73394 0.00003 0.00000 -0.00088 -0.00095 1.73299 A13 1.56677 0.00004 0.00000 -0.00635 -0.00638 1.56039 A14 2.11768 -0.00014 0.00000 -0.00272 -0.00273 2.11496 A15 1.47904 -0.00005 0.00000 0.00555 0.00557 1.48461 A16 2.00207 0.00005 0.00000 0.00095 0.00096 2.00303 A17 1.54917 0.00007 0.00000 0.00303 0.00307 1.55224 A18 2.01291 0.00007 0.00000 0.00363 0.00359 2.01650 A19 2.11566 0.00003 0.00000 -0.00150 -0.00157 2.11410 A20 2.06608 0.00001 0.00000 -0.00089 -0.00087 2.06521 A21 2.08860 -0.00005 0.00000 0.00144 0.00147 2.09006 A22 1.57243 0.00011 0.00000 0.00273 0.00275 1.57517 A23 1.91957 -0.00010 0.00000 -0.00138 -0.00141 1.91816 A24 1.37912 0.00010 0.00000 -0.00421 -0.00418 1.37495 A25 1.32780 0.00003 0.00000 0.01418 0.01421 1.34201 A26 2.34810 -0.00006 0.00000 0.00028 0.00017 2.34828 A27 2.01099 0.00008 0.00000 -0.00230 -0.00235 2.00864 A28 2.09600 -0.00011 0.00000 -0.00079 -0.00079 2.09521 A29 2.09436 0.00002 0.00000 -0.00184 -0.00185 2.09251 A30 1.91901 -0.00005 0.00000 -0.00066 -0.00072 1.91829 A31 1.57466 0.00000 0.00000 -0.00002 0.00000 1.57466 A32 2.34851 -0.00005 0.00000 -0.00269 -0.00275 2.34576 A33 1.38091 -0.00003 0.00000 0.00200 0.00202 1.38293 A34 1.32957 0.00004 0.00000 -0.00365 -0.00364 1.32593 A35 2.09288 0.00008 0.00000 0.00211 0.00212 2.09501 A36 2.09446 -0.00001 0.00000 0.00079 0.00080 2.09526 A37 2.01271 -0.00006 0.00000 -0.00136 -0.00139 2.01133 A38 3.68562 -0.00005 0.00000 -0.00820 -0.00821 3.67741 A39 2.09380 0.00005 0.00000 -0.00059 -0.00059 2.09321 D1 2.94417 0.00014 0.00000 0.01373 0.01369 2.95787 D2 1.03502 0.00016 0.00000 0.01619 0.01617 1.05120 D3 1.48187 0.00015 0.00000 0.01665 0.01664 1.49850 D4 -0.61193 0.00009 0.00000 0.01724 0.01723 -0.59470 D5 -0.02142 0.00011 0.00000 0.01850 0.01848 -0.00294 D6 -1.93057 0.00013 0.00000 0.02096 0.02095 -1.90961 D7 -1.48373 0.00012 0.00000 0.02142 0.02142 -1.46231 D8 2.70566 0.00007 0.00000 0.02201 0.02201 2.72767 D9 0.01026 -0.00013 0.00000 -0.02477 -0.02476 -0.01450 D10 -2.95920 -0.00007 0.00000 -0.01862 -0.01860 -2.97780 D11 2.97806 -0.00012 0.00000 -0.02990 -0.02992 2.94814 D12 0.00860 -0.00005 0.00000 -0.02375 -0.02375 -0.01515 D13 -0.90391 0.00002 0.00000 0.00726 0.00730 -0.89662 D14 -3.03560 -0.00005 0.00000 0.00513 0.00515 -3.03044 D15 1.21640 0.00004 0.00000 0.00533 0.00534 1.22174 D16 -0.91528 -0.00004 0.00000 0.00320 0.00320 -0.91209 D17 -2.95603 0.00004 0.00000 0.00479 0.00483 -2.95120 D18 0.01124 -0.00002 0.00000 -0.00167 -0.00165 0.00958 D19 -1.04634 -0.00001 0.00000 0.00401 0.00402 -1.04231 D20 1.92094 -0.00007 0.00000 -0.00245 -0.00246 1.91847 D21 -1.49353 0.00000 0.00000 0.00745 0.00750 -1.48603 D22 1.47374 -0.00006 0.00000 0.00099 0.00101 1.47475 D23 0.59909 0.00007 0.00000 0.00650 0.00651 0.60560 D24 -2.71682 0.00001 0.00000 0.00004 0.00002 -2.71680 D25 3.03609 -0.00009 0.00000 0.01619 0.01618 3.05226 D26 0.90185 0.00000 0.00000 0.01620 0.01618 0.91803 D27 0.91423 0.00004 0.00000 0.01848 0.01847 0.93270 D28 -1.22001 0.00013 0.00000 0.01848 0.01847 -1.20154 D29 0.00232 0.00001 0.00000 -0.01541 -0.01540 -0.01308 D30 -0.04643 0.00002 0.00000 -0.01829 -0.01828 -0.06471 D31 1.78837 0.00001 0.00000 -0.01483 -0.01483 1.77354 D32 -1.79970 0.00002 0.00000 -0.01126 -0.01124 -1.81094 D33 0.05232 -0.00003 0.00000 -0.02517 -0.02517 0.02715 D34 0.00358 -0.00002 0.00000 -0.02804 -0.02805 -0.02447 D35 1.83837 -0.00003 0.00000 -0.02458 -0.02460 1.81377 D36 -1.74970 -0.00002 0.00000 -0.02101 -0.02101 -1.77071 D37 -1.78284 -0.00001 0.00000 -0.01753 -0.01752 -1.80036 D38 -1.83159 -0.00001 0.00000 -0.02041 -0.02039 -1.85198 D39 0.00320 -0.00001 0.00000 -0.01695 -0.01695 -0.01374 D40 2.69832 -0.00001 0.00000 -0.01338 -0.01336 2.68496 D41 1.80235 -0.00001 0.00000 -0.00432 -0.00432 1.79802 D42 1.75360 0.00000 0.00000 -0.00720 -0.00720 1.74640 D43 -2.69479 -0.00001 0.00000 -0.00374 -0.00375 -2.69854 D44 0.00033 -0.00001 0.00000 -0.00016 -0.00016 0.00016 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.054840 0.001800 NO RMS Displacement 0.010815 0.001200 NO Predicted change in Energy=-1.955497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211102 0.882756 0.115855 2 6 0 0.055639 0.552533 -0.327977 3 6 0 -0.913485 3.202095 -0.502813 4 6 0 -1.692952 2.189702 0.021842 5 1 0 -1.788019 0.151222 0.704368 6 1 0 -2.640266 2.435497 0.528467 7 1 0 -1.233963 4.248691 -0.406450 8 1 0 0.484436 -0.431304 -0.092849 9 6 0 0.706883 3.123436 0.853732 10 1 0 1.245296 3.879043 0.261930 11 1 0 0.082079 3.524905 1.665109 12 6 0 1.192374 1.830901 0.932778 13 1 0 2.110184 1.553569 0.393624 14 1 0 0.954035 1.205665 1.805158 15 1 0 0.500028 1.051522 -1.202739 16 1 0 -0.207514 3.009839 -1.325387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382269 0.000000 3 C 2.418813 2.826649 0.000000 4 C 1.396111 2.420799 1.381221 0.000000 5 H 1.101963 2.150781 3.395574 2.151809 0.000000 6 H 2.150293 3.398081 2.152437 1.102038 2.444418 7 H 3.406294 3.915458 1.098797 2.152566 4.281372 8 H 2.155264 1.098675 3.914568 3.409377 2.477689 9 C 3.040358 2.903463 2.114708 2.706124 3.883414 10 H 3.877237 3.581752 2.388184 3.397767 4.826324 11 H 3.324673 3.578838 2.407330 2.762938 3.975176 12 C 2.709804 2.125063 2.894086 3.046908 3.428736 13 H 3.399719 2.396651 3.558625 3.873853 4.154411 14 H 2.765109 2.404986 3.577721 3.339922 3.137267 15 H 2.166827 1.100763 2.666998 2.757574 3.111713 16 H 2.758414 2.665038 1.100902 2.166605 3.845724 6 7 8 9 10 6 H 0.000000 7 H 2.477788 0.000000 8 H 4.285831 4.995357 0.000000 9 C 3.432560 2.573158 3.685332 0.000000 10 H 4.153609 2.594243 4.391340 1.100482 0.000000 11 H 3.144826 2.558748 4.347861 1.099950 1.856718 12 C 3.901043 3.677819 2.582761 1.382967 2.155858 13 H 4.833504 4.368881 2.611404 2.155327 2.484594 14 H 4.007671 4.351844 2.550023 2.155027 3.100538 15 H 3.843684 3.723263 1.852261 2.926549 3.270406 16 H 3.112061 1.852780 3.720136 2.365921 2.320721 11 12 13 14 15 11 H 0.000000 12 C 2.153767 0.000000 13 H 3.100976 1.099989 0.000000 14 H 2.481692 1.099442 1.857457 0.000000 15 H 3.810099 2.376385 2.322290 3.045870 0.000000 16 H 3.048315 2.906697 3.232251 3.795332 2.085824 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 -1.260590 -0.680423 0.293028 2 6 0 -0.407255 -1.411248 -0.512194 3 6 0 -0.363427 1.415059 -0.516113 4 6 0 -1.244780 0.715575 0.284955 5 1 0 -1.843133 -1.194678 1.074379 6 1 0 -1.828014 1.249595 1.052514 7 1 0 -0.238986 2.498392 -0.380988 8 1 0 -0.309081 -2.496464 -0.371644 9 6 0 1.460875 0.674569 0.255630 10 1 0 2.017199 1.225215 -0.517903 11 1 0 1.313191 1.218582 1.200157 12 6 0 1.448689 -0.708320 0.247580 13 1 0 1.984403 -1.259068 -0.539607 14 1 0 1.291483 -1.262961 1.183760 15 1 0 -0.115145 -1.047641 -1.509261 16 1 0 -0.072988 1.037757 -1.508723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761372 3.8614555 2.4581717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2225041452 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111679332680 A.U. after 12 cycles Convg = 0.5430D-08 -V/T = 1.0052 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 0.001134420 -0.002171892 -0.000116953 2 6 -0.000263833 0.000676824 0.000415439 3 6 0.000551158 0.000874186 -0.000424159 4 6 -0.001239787 0.000372288 0.000748986 5 1 -0.000261041 -0.000006564 -0.000277394 6 1 0.000134163 0.000203738 0.000005353 7 1 -0.000028281 0.000094509 -0.000018712 8 1 -0.000087912 0.000073215 0.000225956 9 6 0.000424217 0.000416745 0.000438435 10 1 -0.000068876 -0.000233719 -0.000197891 11 1 -0.000224805 -0.000100389 -0.000239693 12 6 -0.000064585 -0.000205119 -0.000394813 13 1 -0.000012413 -0.000024023 -0.000145708 14 1 -0.000165791 -0.000077480 -0.000016118 15 1 0.000196538 -0.000084729 0.000100012 16 1 -0.000023173 0.000192410 -0.000102742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171892 RMS 0.000491716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001603304 RMS 0.000235473 Search for a saddle point. Step number 34 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 22 23 27 28 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06042 -0.00150 0.00589 0.00907 0.01158 Eigenvalues --- 0.01379 0.01534 0.01926 0.02168 0.02343 Eigenvalues --- 0.02614 0.02724 0.03003 0.03322 0.03709 Eigenvalues --- 0.04785 0.04892 0.06216 0.06694 0.06909 Eigenvalues --- 0.07139 0.07491 0.07844 0.08218 0.09780 Eigenvalues --- 0.10715 0.11279 0.15776 0.27627 0.27911 Eigenvalues --- 0.31271 0.31821 0.33112 0.33249 0.33567 Eigenvalues --- 0.34847 0.37860 0.38615 0.44283 0.48299 Eigenvalues --- 0.60335 0.97517 Eigenvectors required to have negative eigenvalues: R5 R10 D40 D32 D43 1 0.47291 0.46147 0.21552 0.20158 -0.19763 R14 D41 R15 D36 D42 1 0.18829 -0.18292 0.18081 0.18050 -0.15869 RFO step: Lambda0=5.336800570D-08 Lambda=-1.50783420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05524726 RMS(Int)= 0.00637423 Iteration 2 RMS(Cart)= 0.00408865 RMS(Int)= 0.00153535 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00153513 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00153513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61211 -0.00048 0.00000 -0.01801 -0.01782 2.59429 R2 2.63827 0.00160 0.00000 0.01936 0.02048 2.65875 R3 2.08241 -0.00001 0.00000 0.00041 0.00041 2.08282 R4 2.07620 -0.00005 0.00000 0.00161 0.00346 2.07966 R5 4.01579 -0.00016 0.00000 0.07290 0.07122 4.08701 R6 4.54477 -0.00021 0.00000 -0.04809 -0.04915 4.49562 R7 2.08014 -0.00004 0.00000 -0.00319 -0.00319 2.07695 R8 2.61013 0.00119 0.00000 0.01551 0.01648 2.62661 R9 2.07643 0.00000 0.00000 -0.00084 0.00033 2.07675 R10 3.99622 0.00002 0.00000 -0.04994 -0.05107 3.94515 R11 4.54919 -0.00014 0.00000 0.01663 0.01657 4.56576 R12 2.08040 0.00003 0.00000 0.00027 0.00027 2.08067 R13 2.08255 -0.00007 0.00000 -0.00210 -0.00210 2.08045 R14 4.86256 0.00013 0.00000 -0.07446 -0.07424 4.78832 R15 4.88071 -0.00007 0.00000 0.07212 0.07229 4.95300 R16 2.07961 -0.00009 0.00000 -0.00067 -0.00067 2.07894 R17 2.07860 -0.00002 0.00000 -0.00523 -0.00437 2.07423 R18 2.61343 0.00025 0.00000 0.00216 0.00108 2.61451 R19 2.07868 0.00007 0.00000 -0.00253 -0.00253 2.07615 R20 2.07764 0.00026 0.00000 0.00205 0.00361 2.08126 A1 2.11567 -0.00013 0.00000 0.00334 0.00282 2.11849 A2 2.08595 0.00021 0.00000 0.00599 0.00628 2.09223 A3 2.06772 -0.00009 0.00000 -0.00988 -0.00988 2.05784 A4 2.09772 -0.00029 0.00000 -0.02510 -0.02538 2.07234 A5 1.72744 0.00021 0.00000 0.02470 0.02205 1.74949 A6 1.56346 0.00002 0.00000 0.06527 0.06468 1.62813 A7 2.11395 0.00022 0.00000 0.02659 0.02675 2.14070 A8 1.47824 0.00004 0.00000 -0.04513 -0.04376 1.43448 A9 2.00252 0.00007 0.00000 0.01025 0.01055 2.01307 A10 1.55362 -0.00024 0.00000 -0.05661 -0.05503 1.49859 A11 2.09467 0.00005 0.00000 0.00374 0.00390 2.09857 A12 1.73299 -0.00014 0.00000 0.00372 0.00158 1.73457 A13 1.56039 -0.00008 0.00000 -0.03445 -0.03497 1.52542 A14 2.11496 0.00002 0.00000 -0.00099 -0.00117 2.11379 A15 1.48461 0.00002 0.00000 0.01951 0.02027 1.50487 A16 2.00303 -0.00006 0.00000 -0.01005 -0.00977 1.99326 A17 1.55224 0.00005 0.00000 0.03167 0.03257 1.58482 A18 2.01650 0.00004 0.00000 0.03679 0.03568 2.05218 A19 2.11410 -0.00014 0.00000 -0.00217 -0.00193 2.11217 A20 2.06521 0.00026 0.00000 0.00968 0.00936 2.07457 A21 2.09006 -0.00013 0.00000 -0.00796 -0.00807 2.08200 A22 1.57517 -0.00012 0.00000 -0.02082 -0.01972 1.55545 A23 1.91816 0.00009 0.00000 -0.01266 -0.01634 1.90182 A24 1.37495 -0.00004 0.00000 -0.05262 -0.05173 1.32322 A25 1.34201 -0.00010 0.00000 0.05963 0.06084 1.40284 A26 2.34828 0.00007 0.00000 -0.00001 -0.00673 2.34155 A27 2.00864 0.00005 0.00000 0.01329 0.01239 2.02103 A28 2.09521 -0.00003 0.00000 -0.01821 -0.01833 2.07688 A29 2.09251 0.00003 0.00000 0.00575 0.00722 2.09973 A30 1.91829 0.00021 0.00000 0.01406 0.01109 1.92938 A31 1.57466 -0.00009 0.00000 0.00105 0.00207 1.57673 A32 2.34576 0.00020 0.00000 0.00023 -0.00816 2.33760 A33 1.38293 -0.00005 0.00000 0.05455 0.05645 1.43938 A34 1.32593 -0.00006 0.00000 -0.09638 -0.09481 1.23111 A35 2.09501 -0.00008 0.00000 0.00858 0.00911 2.10411 A36 2.09526 -0.00008 0.00000 -0.00068 -0.00029 2.09497 A37 2.01133 0.00016 0.00000 0.01198 0.01016 2.02148 A38 3.67741 0.00024 0.00000 0.09186 0.09142 3.76883 A39 2.09321 -0.00008 0.00000 -0.02338 -0.02498 2.06823 D1 2.95787 -0.00013 0.00000 -0.04625 -0.04907 2.90880 D2 1.05120 -0.00023 0.00000 -0.05709 -0.05787 0.99332 D3 1.49850 -0.00020 0.00000 -0.03402 -0.03642 1.46208 D4 -0.59470 -0.00013 0.00000 -0.01064 -0.01144 -0.60615 D5 -0.00294 -0.00004 0.00000 -0.04160 -0.04307 -0.04601 D6 -1.90961 -0.00015 0.00000 -0.05245 -0.05187 -1.96149 D7 -1.46231 -0.00012 0.00000 -0.02937 -0.03042 -1.49273 D8 2.72767 -0.00004 0.00000 -0.00599 -0.00545 2.72223 D9 -0.01450 0.00018 0.00000 0.00210 0.00203 -0.01247 D10 -2.97780 0.00022 0.00000 0.00575 0.00690 -2.97090 D11 2.94814 0.00012 0.00000 -0.00092 -0.00225 2.94589 D12 -0.01515 0.00017 0.00000 0.00273 0.00262 -0.01253 D13 -0.89662 -0.00023 0.00000 0.13036 0.13112 -0.76550 D14 -3.03044 -0.00016 0.00000 0.11729 0.11757 -2.91288 D15 1.22174 -0.00003 0.00000 0.14936 0.15001 1.37175 D16 -0.91209 0.00004 0.00000 0.13629 0.13646 -0.77562 D17 -2.95120 0.00007 0.00000 -0.01284 -0.01090 -2.96210 D18 0.00958 0.00006 0.00000 -0.01476 -0.01403 -0.00444 D19 -1.04231 0.00007 0.00000 -0.02973 -0.02878 -1.07110 D20 1.91847 0.00006 0.00000 -0.03165 -0.03192 1.88656 D21 -1.48603 0.00004 0.00000 -0.01059 -0.00825 -1.49428 D22 1.47475 0.00003 0.00000 -0.01250 -0.01138 1.46337 D23 0.60560 0.00004 0.00000 0.00998 0.01069 0.61629 D24 -2.71680 0.00004 0.00000 0.00807 0.00756 -2.70924 D25 3.05226 -0.00017 0.00000 0.07917 0.07944 3.13171 D26 0.91803 -0.00011 0.00000 0.11094 0.11075 1.02878 D27 0.93270 -0.00019 0.00000 0.07417 0.07423 1.00693 D28 -1.20154 -0.00013 0.00000 0.10594 0.10555 -1.09599 D29 -0.01308 -0.00006 0.00000 -0.14061 -0.14058 -0.15366 D30 -0.06471 -0.00006 0.00000 -0.22569 -0.22389 -0.28860 D31 1.77354 -0.00006 0.00000 -0.12558 -0.12573 1.64780 D32 -1.81094 -0.00003 0.00000 -0.07155 -0.07104 -1.88198 D33 0.02715 0.00000 0.00000 -0.20465 -0.20537 -0.17822 D34 -0.02447 -0.00001 0.00000 -0.28973 -0.28869 -0.31316 D35 1.81377 -0.00001 0.00000 -0.18962 -0.19053 1.62324 D36 -1.77071 0.00002 0.00000 -0.13560 -0.13583 -1.90654 D37 -1.80036 0.00004 0.00000 -0.09683 -0.09687 -1.89723 D38 -1.85198 0.00004 0.00000 -0.18191 -0.18019 -2.03217 D39 -0.01374 0.00004 0.00000 -0.08180 -0.08203 -0.09577 D40 2.68496 0.00007 0.00000 -0.02778 -0.02733 2.65763 D41 1.79802 -0.00008 0.00000 -0.10231 -0.10316 1.69486 D42 1.74640 -0.00008 0.00000 -0.18739 -0.18648 1.55992 D43 -2.69854 -0.00008 0.00000 -0.08728 -0.08832 -2.78686 D44 0.00016 -0.00005 0.00000 -0.03326 -0.03362 -0.03346 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.225854 0.001800 NO RMS Displacement 0.057382 0.001200 NO Predicted change in Energy=-5.090290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227405 0.871398 0.112317 2 6 0 0.031434 0.518523 -0.306604 3 6 0 -0.876967 3.200036 -0.505366 4 6 0 -1.688637 2.196717 0.010851 5 1 0 -1.831847 0.158126 0.696005 6 1 0 -2.634693 2.469372 0.503469 7 1 0 -1.180241 4.253294 -0.425307 8 1 0 0.431793 -0.462947 -0.010725 9 6 0 0.674090 3.134982 0.890493 10 1 0 1.182730 3.938583 0.337506 11 1 0 0.030611 3.458367 1.718841 12 6 0 1.226711 1.866602 0.889845 13 1 0 2.108394 1.641799 0.274108 14 1 0 1.047832 1.186957 1.737821 15 1 0 0.519562 0.983391 -1.174704 16 1 0 -0.169715 2.994870 -1.323899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372840 0.000000 3 C 2.434521 2.838170 0.000000 4 C 1.406948 2.423996 1.389941 0.000000 5 H 1.102179 2.146375 3.407096 2.155412 0.000000 6 H 2.164944 3.401509 2.154349 1.100925 2.454280 7 H 3.424688 3.928201 1.098971 2.162917 4.295618 8 H 2.132734 1.100506 3.921092 3.401544 2.451381 9 C 3.056969 2.948204 2.087686 2.690092 3.896053 10 H 3.907312 3.665675 2.344831 3.374248 4.848510 11 H 3.294835 3.570030 2.416098 2.732180 3.925117 12 C 2.760012 2.162752 2.854841 3.062819 3.508738 13 H 3.427426 2.431613 3.456597 3.846386 4.231405 14 H 2.813990 2.378979 3.576202 3.389735 3.230546 15 H 2.172753 1.099077 2.704038 2.784573 3.116045 16 H 2.773186 2.684706 1.101043 2.173875 3.858732 6 7 8 9 10 6 H 0.000000 7 H 2.482022 0.000000 8 H 4.273901 5.001346 0.000000 9 C 3.397186 2.533870 3.716988 0.000000 10 H 4.093757 2.502910 4.478687 1.100128 0.000000 11 H 3.091778 2.587556 4.304539 1.097636 1.861739 12 C 3.927220 3.635841 2.621015 1.383538 2.144788 13 H 4.820204 4.257254 2.705934 2.160267 2.477113 14 H 4.090135 4.364156 2.481753 2.156954 3.090392 15 H 3.869590 3.760744 1.858613 2.986347 3.385223 16 H 3.113124 1.847231 3.747364 2.373852 2.340934 11 12 13 14 15 11 H 0.000000 12 C 2.156758 0.000000 13 H 3.115182 1.098651 0.000000 14 H 2.488856 1.101353 1.863902 0.000000 15 H 3.838905 2.354249 2.248766 2.967037 0.000000 16 H 3.084353 2.850203 3.094222 3.758337 2.131528 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 -1.393639 -0.411058 0.293194 2 6 0 -0.713694 -1.321933 -0.476657 3 6 0 -0.041780 1.434858 -0.538649 4 6 0 -1.072173 0.958347 0.263325 5 1 0 -2.084190 -0.761823 1.077352 6 1 0 -1.526968 1.627415 1.010014 7 1 0 0.310790 2.470032 -0.429805 8 1 0 -0.840579 -2.394143 -0.263628 9 6 0 1.556707 0.389192 0.303880 10 1 0 2.229417 0.862730 -0.426535 11 1 0 1.466583 0.899781 1.271341 12 6 0 1.308110 -0.968234 0.205032 13 1 0 1.701797 -1.548012 -0.641078 14 1 0 1.049077 -1.548149 1.104799 15 1 0 -0.332449 -1.083488 -1.479536 16 1 0 0.165343 0.988628 -1.523675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759453 3.8307154 2.4381679 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0631890187 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112454329401 A.U. after 15 cycles Convg = 0.3174D-08 -V/T = 1.0053 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 -0.007120792 0.012046515 0.001304433 2 6 0.003707873 -0.004517475 -0.001288143 3 6 -0.008410195 -0.007644743 0.001441513 4 6 0.008247641 0.001110171 -0.003974559 5 1 0.000012982 0.000118168 -0.000027328 6 1 0.000167807 -0.000882327 0.000210926 7 1 -0.001197082 -0.000259187 0.000342112 8 1 0.001415519 0.000567900 -0.001700937 9 6 0.006397880 -0.005179183 -0.001905270 10 1 -0.000060121 0.001681947 0.000194223 11 1 -0.000435304 0.000310792 0.000782281 12 6 -0.003522858 0.001956081 0.004760486 13 1 0.000223646 0.000387630 0.000565373 14 1 0.000910813 0.000880266 -0.001009982 15 1 -0.000858982 0.000275832 -0.000442987 16 1 0.000521175 -0.000852387 0.000747859 ------------------------------------------------------------------- Cartesian Forces: Max 0.012046515 RMS 0.003467451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010290638 RMS 0.001628633 Search for a saddle point. Step number 35 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 23 24 26 27 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06285 0.00104 0.00258 0.00777 0.01130 Eigenvalues --- 0.01391 0.01681 0.01873 0.02146 0.02348 Eigenvalues --- 0.02601 0.02793 0.02991 0.03317 0.03694 Eigenvalues --- 0.04736 0.04874 0.06204 0.06653 0.06907 Eigenvalues --- 0.07168 0.07378 0.07805 0.08161 0.09727 Eigenvalues --- 0.10751 0.11298 0.15790 0.27600 0.27899 Eigenvalues --- 0.31286 0.31867 0.33108 0.33258 0.33516 Eigenvalues --- 0.34737 0.37907 0.38722 0.44444 0.48782 Eigenvalues --- 0.60915 0.97655 Eigenvectors required to have negative eigenvalues: R5 R10 D40 R15 D32 1 -0.49142 -0.44424 -0.21802 -0.21395 -0.20638 D43 D36 D41 R14 D42 1 0.19819 -0.17961 0.17467 -0.17036 0.15379 RFO step: Lambda0=7.717204229D-05 Lambda=-1.30070845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02967153 RMS(Int)= 0.00079380 Iteration 2 RMS(Cart)= 0.00068105 RMS(Int)= 0.00043956 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00043956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59429 0.00510 0.00000 0.01799 0.01804 2.61233 R2 2.65875 -0.00844 0.00000 -0.01812 -0.01777 2.64098 R3 2.08282 -0.00010 0.00000 -0.00067 -0.00067 2.08214 R4 2.07966 0.00012 0.00000 -0.00392 -0.00338 2.07627 R5 4.08701 0.00045 0.00000 -0.05222 -0.05255 4.03445 R6 4.49562 0.00076 0.00000 0.02471 0.02429 4.51990 R7 2.07695 0.00009 0.00000 0.00250 0.00250 2.07946 R8 2.62661 -0.01029 0.00000 -0.01737 -0.01706 2.60955 R9 2.07675 -0.00030 0.00000 -0.00100 -0.00067 2.07609 R10 3.94515 0.00199 0.00000 0.03636 0.03610 3.98125 R11 4.56576 0.00058 0.00000 -0.00407 -0.00412 4.56165 R12 2.08067 -0.00006 0.00000 0.00033 0.00033 2.08100 R13 2.08045 -0.00027 0.00000 0.00183 0.00183 2.08228 R14 4.78832 0.00074 0.00000 0.05964 0.05967 4.84799 R15 4.95300 -0.00024 0.00000 -0.04986 -0.04983 4.90317 R16 2.07894 0.00110 0.00000 0.00134 0.00134 2.08028 R17 2.07423 0.00074 0.00000 0.00487 0.00508 2.07931 R18 2.61451 -0.00434 0.00000 -0.00048 -0.00082 2.61369 R19 2.07615 -0.00022 0.00000 0.00195 0.00195 2.07810 R20 2.08126 -0.00200 0.00000 -0.00487 -0.00440 2.07686 A1 2.11849 0.00034 0.00000 0.00085 0.00069 2.11919 A2 2.09223 -0.00010 0.00000 -0.00612 -0.00606 2.08617 A3 2.05784 -0.00016 0.00000 0.00702 0.00702 2.06486 A4 2.07234 0.00226 0.00000 0.02070 0.02038 2.09273 A5 1.74949 -0.00118 0.00000 -0.00864 -0.00923 1.74026 A6 1.62813 0.00017 0.00000 -0.02830 -0.02837 1.59976 A7 2.14070 -0.00143 0.00000 -0.02247 -0.02260 2.11810 A8 1.43448 -0.00017 0.00000 0.02412 0.02446 1.45894 A9 2.01307 -0.00077 0.00000 -0.00913 -0.00897 2.00410 A10 1.49859 0.00113 0.00000 0.03603 0.03659 1.53518 A11 2.09857 -0.00041 0.00000 -0.00538 -0.00530 2.09326 A12 1.73457 0.00096 0.00000 -0.00639 -0.00692 1.72765 A13 1.52542 0.00025 0.00000 0.00966 0.00952 1.53494 A14 2.11379 0.00031 0.00000 -0.00091 -0.00103 2.11275 A15 1.50487 -0.00014 0.00000 -0.00282 -0.00263 1.50225 A16 1.99326 0.00018 0.00000 0.01119 0.01129 2.00455 A17 1.58482 -0.00067 0.00000 -0.02105 -0.02088 1.56393 A18 2.05218 -0.00046 0.00000 -0.02075 -0.02096 2.03122 A19 2.11217 0.00091 0.00000 0.00264 0.00277 2.11493 A20 2.07457 -0.00132 0.00000 -0.00979 -0.00990 2.06466 A21 2.08200 0.00044 0.00000 0.00659 0.00652 2.08852 A22 1.55545 0.00058 0.00000 0.01247 0.01261 1.56806 A23 1.90182 0.00005 0.00000 0.01408 0.01301 1.91483 A24 1.32322 0.00016 0.00000 0.02735 0.02732 1.35054 A25 1.40284 -0.00036 0.00000 -0.03244 -0.03204 1.37081 A26 2.34155 -0.00006 0.00000 0.00790 0.00597 2.34752 A27 2.02103 -0.00009 0.00000 -0.01141 -0.01156 2.00947 A28 2.07688 0.00027 0.00000 0.01704 0.01682 2.09370 A29 2.09973 -0.00007 0.00000 -0.00835 -0.00790 2.09183 A30 1.92938 -0.00122 0.00000 -0.00650 -0.00727 1.92211 A31 1.57673 0.00040 0.00000 0.00384 0.00408 1.58081 A32 2.33760 -0.00108 0.00000 0.00763 0.00520 2.34280 A33 1.43938 0.00014 0.00000 -0.02603 -0.02546 1.41392 A34 1.23111 0.00038 0.00000 0.05517 0.05556 1.28667 A35 2.10411 0.00024 0.00000 -0.01023 -0.00999 2.09413 A36 2.09497 0.00079 0.00000 0.00160 0.00143 2.09640 A37 2.02148 -0.00101 0.00000 -0.00445 -0.00514 2.01634 A38 3.76883 -0.00126 0.00000 -0.05076 -0.05097 3.71786 A39 2.06823 0.00004 0.00000 0.02397 0.02351 2.09174 D1 2.90880 0.00041 0.00000 0.03076 0.02999 2.93879 D2 0.99332 0.00082 0.00000 0.02826 0.02812 1.02144 D3 1.46208 0.00054 0.00000 0.01890 0.01830 1.48038 D4 -0.60615 0.00049 0.00000 -0.00507 -0.00521 -0.61136 D5 -0.04601 -0.00004 0.00000 0.01895 0.01852 -0.02750 D6 -1.96149 0.00036 0.00000 0.01645 0.01664 -1.94484 D7 -1.49273 0.00008 0.00000 0.00709 0.00683 -1.48590 D8 2.72223 0.00004 0.00000 -0.01688 -0.01669 2.70554 D9 -0.01247 -0.00012 0.00000 0.00904 0.00900 -0.00348 D10 -2.97090 -0.00035 0.00000 0.01193 0.01215 -2.95874 D11 2.94589 0.00034 0.00000 0.01928 0.01899 2.96488 D12 -0.01253 0.00010 0.00000 0.02217 0.02215 0.00962 D13 -0.76550 0.00150 0.00000 -0.06464 -0.06423 -0.82973 D14 -2.91288 0.00136 0.00000 -0.05352 -0.05332 -2.96619 D15 1.37175 0.00020 0.00000 -0.08168 -0.08128 1.29047 D16 -0.77562 0.00006 0.00000 -0.07056 -0.07036 -0.84599 D17 -2.96210 -0.00006 0.00000 -0.00115 -0.00066 -2.96276 D18 -0.00444 -0.00001 0.00000 -0.00574 -0.00555 -0.01000 D19 -1.07110 -0.00020 0.00000 0.01235 0.01258 -1.05852 D20 1.88656 -0.00015 0.00000 0.00776 0.00768 1.89424 D21 -1.49428 -0.00003 0.00000 0.00185 0.00240 -1.49188 D22 1.46337 0.00002 0.00000 -0.00274 -0.00249 1.46088 D23 0.61629 -0.00032 0.00000 -0.01696 -0.01679 0.59950 D24 -2.70924 -0.00027 0.00000 -0.02155 -0.02169 -2.73093 D25 3.13171 0.00144 0.00000 -0.02984 -0.02969 3.10201 D26 1.02878 0.00092 0.00000 -0.05559 -0.05558 0.97320 D27 1.00693 0.00115 0.00000 -0.02388 -0.02391 0.98302 D28 -1.09599 0.00063 0.00000 -0.04963 -0.04980 -1.14579 D29 -0.15366 0.00105 0.00000 0.07261 0.07260 -0.08106 D30 -0.28860 0.00137 0.00000 0.11742 0.11805 -0.17055 D31 1.64780 0.00083 0.00000 0.06763 0.06764 1.71544 D32 -1.88198 0.00068 0.00000 0.02782 0.02797 -1.85401 D33 -0.17822 0.00068 0.00000 0.10737 0.10715 -0.07107 D34 -0.31316 0.00100 0.00000 0.15219 0.15260 -0.16056 D35 1.62324 0.00046 0.00000 0.10240 0.10219 1.72543 D36 -1.90654 0.00031 0.00000 0.06259 0.06252 -1.84403 D37 -1.89723 0.00019 0.00000 0.04095 0.04079 -1.85644 D38 -2.03217 0.00051 0.00000 0.08576 0.08624 -1.94593 D39 -0.09577 -0.00003 0.00000 0.03598 0.03583 -0.05994 D40 2.65763 -0.00018 0.00000 -0.00384 -0.00384 2.65379 D41 1.69486 -0.00006 0.00000 0.05050 0.05022 1.74509 D42 1.55992 0.00026 0.00000 0.09531 0.09567 1.65559 D43 -2.78686 -0.00028 0.00000 0.04553 0.04526 -2.74160 D44 -0.03346 -0.00044 0.00000 0.00572 0.00559 -0.02787 Item Value Threshold Converged? Maximum Force 0.010291 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.119591 0.001800 NO RMS Displacement 0.029665 0.001200 NO Predicted change in Energy=-7.119978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220548 0.884595 0.114884 2 6 0 0.047540 0.538141 -0.312799 3 6 0 -0.899621 3.200949 -0.509364 4 6 0 -1.689279 2.197505 0.016431 5 1 0 -1.816267 0.158988 0.691620 6 1 0 -2.630805 2.455686 0.527350 7 1 0 -1.216869 4.249364 -0.424835 8 1 0 0.463197 -0.445469 -0.054109 9 6 0 0.691131 3.124719 0.869857 10 1 0 1.214693 3.911167 0.304858 11 1 0 0.052784 3.485047 1.690459 12 6 0 1.210111 1.843403 0.913044 13 1 0 2.114082 1.596896 0.337393 14 1 0 1.007426 1.195205 1.777113 15 1 0 0.506741 1.017472 -1.190443 16 1 0 -0.190666 2.996403 -1.326810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382385 0.000000 3 C 2.420367 2.833073 0.000000 4 C 1.397546 2.424545 1.380913 0.000000 5 H 1.101822 2.150904 3.396488 2.151176 0.000000 6 H 2.151111 3.399464 2.151091 1.101893 2.442392 7 H 3.407782 3.922303 1.098619 2.151281 4.282164 8 H 2.152354 1.098717 3.919298 3.409317 2.473345 9 C 3.040173 2.916037 2.106787 2.693401 3.887721 10 H 3.889296 3.622299 2.374382 3.384211 4.838921 11 H 3.296386 3.563331 2.413919 2.737685 3.943818 12 C 2.732119 2.134941 2.883946 3.055449 3.470627 13 H 3.417110 2.411288 3.517440 3.863845 4.200084 14 H 2.797026 2.391830 3.589961 3.372955 3.197700 15 H 2.169116 1.100402 2.685014 2.769752 3.110551 16 H 2.756605 2.669834 1.101216 2.165266 3.842859 6 7 8 9 10 6 H 0.000000 7 H 2.474500 0.000000 8 H 4.281080 5.000151 0.000000 9 C 3.405903 2.565447 3.694848 0.000000 10 H 4.117740 2.561118 4.435525 1.100837 0.000000 11 H 3.100654 2.582763 4.319828 1.100323 1.857822 12 C 3.908489 3.669987 2.594648 1.383104 2.155356 13 H 4.825718 4.325715 2.655174 2.154657 2.483104 14 H 4.048141 4.373094 2.518208 2.155500 3.096279 15 H 3.855317 3.741940 1.852930 2.952850 3.333255 16 H 3.112004 1.853798 3.727437 2.370522 2.339694 11 12 13 14 15 11 H 0.000000 12 C 2.153782 0.000000 13 H 3.105616 1.099683 0.000000 14 H 2.482383 1.099026 1.859795 0.000000 15 H 3.820288 2.366759 2.292064 3.014742 0.000000 16 H 3.066261 2.882452 3.168604 3.783395 2.102651 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 -1.299204 -0.616479 0.294121 2 6 0 -0.479541 -1.403497 -0.493116 3 6 0 -0.288155 1.422880 -0.528662 4 6 0 -1.206809 0.777888 0.275688 5 1 0 -1.923466 -1.088544 1.069662 6 1 0 -1.754685 1.347866 1.043233 7 1 0 -0.114342 2.500817 -0.406984 8 1 0 -0.435529 -2.488329 -0.324642 9 6 0 1.481501 0.612364 0.277523 10 1 0 2.071693 1.167806 -0.467461 11 1 0 1.332321 1.130851 1.236495 12 6 0 1.427817 -0.768734 0.225935 13 1 0 1.927840 -1.308015 -0.591657 14 1 0 1.262739 -1.348857 1.144664 15 1 0 -0.165538 -1.078636 -1.496486 16 1 0 -0.014677 1.018507 -1.515763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730921 3.8560758 2.4511230 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1753657713 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111783821071 A.U. after 15 cycles Convg = 0.2451D-08 -V/T = 1.0052 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 0.001547055 -0.000850516 -0.000295338 2 6 -0.001572530 0.000908827 -0.000002742 3 6 0.000164122 0.000549869 -0.000846779 4 6 -0.000496936 -0.001145172 0.000819007 5 1 0.000065367 0.000002016 0.000323716 6 1 -0.000257833 -0.000035598 -0.000384125 7 1 0.000121954 0.000340886 0.000034960 8 1 0.000150363 0.000083815 -0.000066228 9 6 0.001468958 -0.000074146 0.000411143 10 1 -0.000236662 -0.000226581 -0.000245998 11 1 0.000096585 -0.000063878 -0.000345441 12 6 -0.001178458 0.000328682 0.000052110 13 1 0.000138004 -0.000111504 0.000264569 14 1 0.000014516 -0.000166183 0.000149888 15 1 -0.000069815 0.000147607 0.000017187 16 1 0.000045308 0.000311876 0.000114071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572530 RMS 0.000553257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001640085 RMS 0.000263447 Search for a saddle point. Step number 36 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 23 24 26 27 28 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06195 0.00045 0.00625 0.00896 0.01116 Eigenvalues --- 0.01375 0.01660 0.01904 0.02095 0.02350 Eigenvalues --- 0.02621 0.02768 0.03002 0.03316 0.03709 Eigenvalues --- 0.04751 0.04933 0.06210 0.06704 0.06921 Eigenvalues --- 0.07191 0.07463 0.07752 0.08209 0.09740 Eigenvalues --- 0.10782 0.11295 0.15793 0.27626 0.27906 Eigenvalues --- 0.31304 0.31887 0.33118 0.33259 0.33576 Eigenvalues --- 0.34819 0.37932 0.38775 0.44501 0.49140 Eigenvalues --- 0.60824 0.97656 Eigenvectors required to have negative eigenvalues: R5 R10 R15 D40 D32 1 -0.48847 -0.44579 -0.21612 -0.21577 -0.20398 D43 D36 D41 R14 D42 1 0.20128 -0.18147 0.17246 -0.17181 0.14891 RFO step: Lambda0=1.917954976D-06 Lambda=-4.29798683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05155492 RMS(Int)= 0.00271648 Iteration 2 RMS(Cart)= 0.00228247 RMS(Int)= 0.00113501 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00113499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61233 -0.00164 0.00000 -0.00961 -0.00946 2.60287 R2 2.64098 0.00001 0.00000 0.00078 0.00121 2.64219 R3 2.08214 0.00013 0.00000 0.00077 0.00077 2.08291 R4 2.07627 0.00006 0.00000 0.00078 0.00187 2.07814 R5 4.03445 0.00012 0.00000 -0.05004 -0.05133 3.98313 R6 4.51990 -0.00001 0.00000 0.03118 0.03052 4.55042 R7 2.07946 0.00002 0.00000 0.00160 0.00160 2.08106 R8 2.60955 0.00142 0.00000 0.00931 0.00960 2.61915 R9 2.07609 0.00023 0.00000 0.00102 0.00180 2.07789 R10 3.98125 0.00019 0.00000 0.03259 0.03165 4.01291 R11 4.56165 0.00000 0.00000 -0.02757 -0.02739 4.53425 R12 2.08100 -0.00011 0.00000 -0.00215 -0.00215 2.07885 R13 2.08228 0.00003 0.00000 -0.00036 -0.00036 2.08191 R14 4.84799 0.00011 0.00000 0.02902 0.02919 4.87719 R15 4.90317 -0.00016 0.00000 -0.05345 -0.05328 4.84989 R16 2.08028 -0.00015 0.00000 -0.00302 -0.00302 2.07726 R17 2.07931 -0.00030 0.00000 -0.00374 -0.00297 2.07634 R18 2.61369 -0.00065 0.00000 -0.00074 -0.00117 2.61251 R19 2.07810 0.00000 0.00000 0.00191 0.00191 2.08001 R20 2.07686 0.00016 0.00000 0.00310 0.00445 2.08131 A1 2.11919 -0.00009 0.00000 -0.01018 -0.01013 2.10905 A2 2.08617 0.00004 0.00000 0.00608 0.00612 2.09229 A3 2.06486 0.00005 0.00000 0.00371 0.00344 2.06830 A4 2.09273 -0.00010 0.00000 0.00354 0.00301 2.09574 A5 1.74026 0.00025 0.00000 -0.00934 -0.01157 1.72870 A6 1.59976 0.00001 0.00000 -0.05529 -0.05590 1.54387 A7 2.11810 0.00013 0.00000 -0.00079 -0.00042 2.11767 A8 1.45894 -0.00007 0.00000 0.03393 0.03492 1.49386 A9 2.00410 -0.00003 0.00000 -0.00596 -0.00548 1.99863 A10 1.53518 -0.00007 0.00000 0.02311 0.02434 1.55952 A11 2.09326 0.00028 0.00000 0.00935 0.00934 2.10261 A12 1.72765 -0.00014 0.00000 0.00564 0.00392 1.73157 A13 1.53494 0.00000 0.00000 0.04028 0.03974 1.57468 A14 2.11275 0.00004 0.00000 0.00483 0.00496 2.11771 A15 1.50225 -0.00008 0.00000 -0.03038 -0.02985 1.47240 A16 2.00455 -0.00021 0.00000 -0.01021 -0.01015 1.99440 A17 1.56393 -0.00002 0.00000 -0.01637 -0.01555 1.54838 A18 2.03122 -0.00011 0.00000 -0.02038 -0.02168 2.00954 A19 2.11493 -0.00019 0.00000 -0.00315 -0.00299 2.11194 A20 2.06466 0.00013 0.00000 0.00746 0.00713 2.07179 A21 2.08852 0.00008 0.00000 -0.00074 -0.00093 2.08759 A22 1.56806 -0.00003 0.00000 0.00578 0.00665 1.57471 A23 1.91483 -0.00016 0.00000 0.00198 -0.00035 1.91447 A24 1.35054 -0.00007 0.00000 0.03624 0.03747 1.38801 A25 1.37081 -0.00005 0.00000 -0.05381 -0.05314 1.31766 A26 2.34752 -0.00011 0.00000 -0.00129 -0.00543 2.34210 A27 2.00947 -0.00008 0.00000 0.00506 0.00422 2.01369 A28 2.09370 0.00008 0.00000 0.00074 0.00081 2.09451 A29 2.09183 0.00009 0.00000 0.00416 0.00502 2.09685 A30 1.92211 0.00010 0.00000 -0.00086 -0.00313 1.91898 A31 1.58081 0.00010 0.00000 -0.00691 -0.00581 1.57500 A32 2.34280 0.00018 0.00000 0.01453 0.00887 2.35167 A33 1.41392 -0.00005 0.00000 -0.05393 -0.05219 1.36173 A34 1.28667 0.00000 0.00000 0.06959 0.07040 1.35707 A35 2.09413 -0.00014 0.00000 0.00338 0.00370 2.09783 A36 2.09640 0.00004 0.00000 -0.00653 -0.00565 2.09075 A37 2.01634 0.00007 0.00000 -0.01054 -0.01192 2.00443 A38 3.71786 0.00014 0.00000 -0.05608 -0.05632 3.66154 A39 2.09174 0.00008 0.00000 0.00330 0.00167 2.09342 D1 2.93879 0.00006 0.00000 0.02345 0.02142 2.96021 D2 1.02144 0.00016 0.00000 0.03446 0.03366 1.05510 D3 1.48038 0.00013 0.00000 0.01624 0.01367 1.49406 D4 -0.61136 0.00006 0.00000 0.01294 0.01200 -0.59936 D5 -0.02750 0.00004 0.00000 0.02565 0.02483 -0.00267 D6 -1.94484 0.00013 0.00000 0.03666 0.03707 -1.90777 D7 -1.48590 0.00011 0.00000 0.01843 0.01708 -1.46882 D8 2.70554 0.00003 0.00000 0.01514 0.01541 2.72095 D9 -0.00348 -0.00010 0.00000 0.01111 0.01101 0.00754 D10 -2.95874 -0.00019 0.00000 -0.01068 -0.00974 -2.96849 D11 2.96488 -0.00008 0.00000 0.00919 0.00793 2.97282 D12 0.00962 -0.00017 0.00000 -0.01260 -0.01282 -0.00321 D13 -0.82973 -0.00049 0.00000 -0.11909 -0.11901 -0.94875 D14 -2.96619 -0.00040 0.00000 -0.11953 -0.11976 -3.08596 D15 1.29047 -0.00035 0.00000 -0.11635 -0.11593 1.17454 D16 -0.84599 -0.00026 0.00000 -0.11679 -0.11668 -0.96267 D17 -2.96276 0.00013 0.00000 0.00522 0.00677 -2.95599 D18 -0.01000 0.00024 0.00000 0.02816 0.02855 0.01855 D19 -1.05852 0.00000 0.00000 0.01155 0.01244 -1.04608 D20 1.89424 0.00010 0.00000 0.03449 0.03422 1.92846 D21 -1.49188 0.00002 0.00000 -0.00737 -0.00524 -1.49712 D22 1.46088 0.00012 0.00000 0.01557 0.01654 1.47742 D23 0.59950 -0.00010 0.00000 -0.00336 -0.00256 0.59694 D24 -2.73093 0.00000 0.00000 0.01958 0.01923 -2.71170 D25 3.10201 -0.00016 0.00000 -0.09237 -0.09210 3.00991 D26 0.97320 -0.00020 0.00000 -0.09603 -0.09572 0.87749 D27 0.98302 -0.00018 0.00000 -0.09481 -0.09468 0.88834 D28 -1.14579 -0.00022 0.00000 -0.09847 -0.09829 -1.24409 D29 -0.08106 -0.00007 0.00000 0.12004 0.11955 0.03849 D30 -0.17055 0.00014 0.00000 0.18521 0.18622 0.01567 D31 1.71544 0.00005 0.00000 0.11246 0.11197 1.82742 D32 -1.85401 -0.00002 0.00000 0.07350 0.07373 -1.78028 D33 -0.07107 -0.00008 0.00000 0.16952 0.16852 0.09745 D34 -0.16056 0.00013 0.00000 0.23469 0.23519 0.07463 D35 1.72543 0.00004 0.00000 0.16194 0.16094 1.88637 D36 -1.84403 -0.00003 0.00000 0.12298 0.12270 -1.72133 D37 -1.85644 0.00004 0.00000 0.11114 0.11105 -1.74539 D38 -1.94593 0.00025 0.00000 0.17631 0.17773 -1.76821 D39 -0.05994 0.00016 0.00000 0.10356 0.10347 0.04354 D40 2.65379 0.00008 0.00000 0.06460 0.06523 2.71902 D41 1.74509 -0.00015 0.00000 0.08537 0.08445 1.82953 D42 1.65559 0.00006 0.00000 0.15054 0.15112 1.80671 D43 -2.74160 -0.00003 0.00000 0.07779 0.07687 -2.66473 D44 -0.02787 -0.00011 0.00000 0.03883 0.03863 0.01076 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.192128 0.001800 NO RMS Displacement 0.052162 0.001200 NO Predicted change in Energy=-3.054870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203934 0.874879 0.112945 2 6 0 0.062672 0.568840 -0.333400 3 6 0 -0.924714 3.203363 -0.497443 4 6 0 -1.694434 2.181983 0.036681 5 1 0 -1.778632 0.130051 0.687278 6 1 0 -2.639076 2.423444 0.549605 7 1 0 -1.241852 4.251422 -0.397186 8 1 0 0.500998 -0.415835 -0.115137 9 6 0 0.721815 3.123873 0.841228 10 1 0 1.267025 3.848984 0.220512 11 1 0 0.105266 3.557819 1.640484 12 6 0 1.176122 1.822227 0.944093 13 1 0 2.105862 1.518821 0.439062 14 1 0 0.909650 1.217668 1.825307 15 1 0 0.503671 1.082965 -1.201701 16 1 0 -0.226789 3.019566 -1.327679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377380 0.000000 3 C 2.423298 2.818253 0.000000 4 C 1.398187 2.413838 1.385992 0.000000 5 H 1.102228 2.150517 3.402644 2.154250 0.000000 6 H 2.156004 3.393920 2.154906 1.101700 2.453359 7 H 3.415071 3.907334 1.099570 2.162325 4.295334 8 H 2.150525 1.099706 3.908632 3.404648 2.477615 9 C 3.049078 2.888324 2.123538 2.715273 3.903705 10 H 3.868140 3.537884 2.394996 3.403369 4.829530 11 H 3.353438 3.582182 2.399423 2.775613 4.025826 12 C 2.693128 2.107780 2.898115 3.031981 3.414672 13 H 3.387589 2.381971 3.591533 3.878652 4.132745 14 H 2.741701 2.407979 3.564132 3.303080 3.115265 15 H 2.165065 1.101249 2.651858 2.751926 3.112104 16 H 2.762225 2.660532 1.100078 2.171866 3.849359 6 7 8 9 10 6 H 0.000000 7 H 2.488002 0.000000 8 H 4.285259 4.990026 0.000000 9 C 3.445466 2.580896 3.673272 0.000000 10 H 4.171102 2.614951 4.346048 1.099240 0.000000 11 H 3.163580 2.539274 4.362194 1.098750 1.857628 12 C 3.882373 3.680573 2.566453 1.382483 2.153968 13 H 4.831666 4.401546 2.574027 2.157201 2.486176 14 H 3.959137 4.332678 2.569173 2.153442 3.102726 15 H 3.839376 3.705835 1.851223 2.895938 3.202540 16 H 3.114270 1.847603 3.715092 2.369575 2.305713 11 12 13 14 15 11 H 0.000000 12 C 2.154989 0.000000 13 H 3.098921 1.100694 0.000000 14 H 2.481431 1.101380 1.855611 0.000000 15 H 3.789677 2.367093 2.334329 3.057081 0.000000 16 H 3.034793 2.926214 3.288597 3.805213 2.073612 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 -1.251850 -0.702292 0.283749 2 6 0 -0.382202 -1.400537 -0.524547 3 6 0 -0.384334 1.417662 -0.507188 4 6 0 -1.251831 0.695828 0.297409 5 1 0 -1.837958 -1.235818 1.049735 6 1 0 -1.838998 1.217457 1.069990 7 1 0 -0.266210 2.501920 -0.367593 8 1 0 -0.270765 -2.487968 -0.404431 9 6 0 1.462853 0.685336 0.241821 10 1 0 2.001422 1.213630 -0.557665 11 1 0 1.322749 1.254661 1.171064 12 6 0 1.441205 -0.696791 0.264543 13 1 0 1.996065 -1.271687 -0.492524 14 1 0 1.272865 -1.225867 1.215742 15 1 0 -0.087423 -1.017569 -1.514088 16 1 0 -0.094790 1.056010 -1.504958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835878 3.8681773 2.4655085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2816990754 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111779010325 A.U. after 14 cycles Convg = 0.5845D-08 -V/T = 1.0052 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 -0.006290220 0.003074737 0.001804311 2 6 0.006523324 -0.002435081 -0.001382891 3 6 -0.001511050 -0.002284545 0.002605959 4 6 0.001596655 0.003064301 -0.002407340 5 1 0.000068877 0.000268569 -0.000193583 6 1 0.000381928 -0.000145508 0.000149559 7 1 -0.000578481 -0.000980740 0.000548049 8 1 -0.000126672 0.000170730 0.000013491 9 6 -0.001549945 0.000473148 -0.001455643 10 1 0.000593469 0.000544616 0.000051770 11 1 -0.000260946 0.000149728 0.000408684 12 6 0.001342234 -0.001991842 0.001496726 13 1 -0.000303803 0.000339495 -0.000469816 14 1 0.000037749 0.000423140 -0.000691847 15 1 0.000030799 -0.000186970 -0.000087638 16 1 0.000046082 -0.000483777 -0.000389791 ------------------------------------------------------------------- Cartesian Forces: Max 0.006523324 RMS 0.001778509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006404607 RMS 0.000860876 Search for a saddle point. Step number 37 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 22 27 28 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06147 0.00075 0.00650 0.00818 0.01079 Eigenvalues --- 0.01368 0.01735 0.01921 0.02096 0.02373 Eigenvalues --- 0.02630 0.02775 0.03012 0.03323 0.03671 Eigenvalues --- 0.04741 0.04962 0.06194 0.06718 0.06941 Eigenvalues --- 0.07119 0.07460 0.07756 0.08254 0.09765 Eigenvalues --- 0.10798 0.11312 0.15776 0.27635 0.27898 Eigenvalues --- 0.31319 0.31903 0.33117 0.33256 0.33590 Eigenvalues --- 0.34841 0.37943 0.38825 0.44513 0.49347 Eigenvalues --- 0.60789 0.97622 Eigenvectors required to have negative eigenvalues: R5 R10 R15 D40 D43 1 0.48838 0.44770 0.21573 0.21249 -0.20309 D32 D41 R14 D36 D42 1 0.19624 -0.17658 0.17292 0.17280 -0.15322 RFO step: Lambda0=7.778096955D-06 Lambda=-2.98734797D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01084319 RMS(Int)= 0.00011407 Iteration 2 RMS(Cart)= 0.00009734 RMS(Int)= 0.00004361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60287 0.00640 0.00000 0.01400 0.01399 2.61686 R2 2.64219 -0.00075 0.00000 -0.00029 -0.00033 2.64187 R3 2.08291 -0.00032 0.00000 -0.00106 -0.00106 2.08185 R4 2.07814 -0.00013 0.00000 -0.00129 -0.00126 2.07688 R5 3.98313 -0.00048 0.00000 0.01621 0.01616 3.99929 R6 4.55042 0.00008 0.00000 0.00720 0.00716 4.55758 R7 2.08106 -0.00001 0.00000 -0.00132 -0.00132 2.07974 R8 2.61915 -0.00430 0.00000 -0.01055 -0.01058 2.60857 R9 2.07789 -0.00071 0.00000 -0.00200 -0.00201 2.07587 R10 4.01291 0.00006 0.00000 -0.00886 -0.00886 4.00404 R11 4.53425 -0.00014 0.00000 -0.00685 -0.00682 4.52743 R12 2.07885 0.00040 0.00000 0.00181 0.00181 2.08065 R13 2.08191 -0.00029 0.00000 -0.00057 -0.00057 2.08134 R14 4.87719 -0.00013 0.00000 -0.01334 -0.01330 4.86388 R15 4.84989 0.00003 0.00000 0.01872 0.01872 4.86862 R16 2.07726 0.00062 0.00000 0.00246 0.00246 2.07972 R17 2.07634 0.00062 0.00000 0.00215 0.00214 2.07848 R18 2.61251 0.00151 0.00000 0.00068 0.00072 2.61323 R19 2.08001 -0.00013 0.00000 -0.00077 -0.00077 2.07924 R20 2.08131 -0.00084 0.00000 -0.00453 -0.00446 2.07685 A1 2.10905 0.00006 0.00000 0.00659 0.00657 2.11562 A2 2.09229 0.00006 0.00000 -0.00482 -0.00480 2.08749 A3 2.06830 -0.00013 0.00000 -0.00212 -0.00212 2.06618 A4 2.09574 0.00032 0.00000 -0.00211 -0.00217 2.09356 A5 1.72870 -0.00070 0.00000 0.00346 0.00341 1.73210 A6 1.54387 0.00003 0.00000 0.01351 0.01346 1.55733 A7 2.11767 -0.00047 0.00000 0.00048 0.00051 2.11819 A8 1.49386 0.00001 0.00000 -0.00473 -0.00466 1.48920 A9 1.99863 0.00016 0.00000 0.00239 0.00243 2.00106 A10 1.55952 0.00035 0.00000 -0.00834 -0.00831 1.55120 A11 2.10261 -0.00096 0.00000 -0.00881 -0.00879 2.09381 A12 1.73157 0.00076 0.00000 0.00765 0.00763 1.73921 A13 1.57468 0.00031 0.00000 0.00555 0.00554 1.58022 A14 2.11771 0.00017 0.00000 -0.00202 -0.00202 2.11569 A15 1.47240 0.00004 0.00000 -0.00506 -0.00504 1.46736 A16 1.99440 0.00055 0.00000 0.00868 0.00866 2.00305 A17 1.54838 -0.00024 0.00000 0.00083 0.00083 1.54922 A18 2.00954 0.00000 0.00000 0.00250 0.00249 2.01203 A19 2.11194 0.00047 0.00000 0.00286 0.00281 2.11475 A20 2.07179 -0.00040 0.00000 -0.00572 -0.00571 2.06609 A21 2.08759 -0.00009 0.00000 0.00148 0.00148 2.08906 A22 1.57471 0.00014 0.00000 0.00150 0.00148 1.57619 A23 1.91447 0.00040 0.00000 0.01021 0.01020 1.92467 A24 1.38801 0.00028 0.00000 0.00264 0.00262 1.39063 A25 1.31766 -0.00014 0.00000 -0.00246 -0.00244 1.31523 A26 2.34210 0.00023 0.00000 0.01081 0.01078 2.35288 A27 2.01369 0.00026 0.00000 -0.00106 -0.00110 2.01259 A28 2.09451 -0.00021 0.00000 -0.00001 -0.00008 2.09443 A29 2.09685 -0.00015 0.00000 -0.00400 -0.00398 2.09288 A30 1.91898 -0.00039 0.00000 -0.00486 -0.00491 1.91407 A31 1.57500 -0.00033 0.00000 -0.01163 -0.01168 1.56333 A32 2.35167 -0.00047 0.00000 -0.00764 -0.00778 2.34389 A33 1.36173 0.00005 0.00000 0.00302 0.00304 1.36477 A34 1.35707 0.00010 0.00000 -0.00943 -0.00939 1.34768 A35 2.09783 0.00035 0.00000 -0.00703 -0.00715 2.09068 A36 2.09075 -0.00001 0.00000 0.00468 0.00470 2.09545 A37 2.00443 -0.00025 0.00000 0.01171 0.01161 2.01604 A38 3.66154 -0.00045 0.00000 0.01399 0.01397 3.67552 A39 2.09342 -0.00007 0.00000 -0.00527 -0.00534 2.08807 D1 2.96021 -0.00008 0.00000 -0.00509 -0.00518 2.95503 D2 1.05510 -0.00012 0.00000 -0.01009 -0.01013 1.04497 D3 1.49406 -0.00008 0.00000 -0.00770 -0.00782 1.48624 D4 -0.59936 0.00000 0.00000 -0.00243 -0.00248 -0.60183 D5 -0.00267 0.00001 0.00000 -0.00263 -0.00267 -0.00534 D6 -1.90777 -0.00004 0.00000 -0.00762 -0.00762 -1.91539 D7 -1.46882 0.00001 0.00000 -0.00523 -0.00531 -1.47413 D8 2.72095 0.00008 0.00000 0.00004 0.00004 2.72099 D9 0.00754 0.00006 0.00000 -0.00348 -0.00351 0.00403 D10 -2.96849 0.00024 0.00000 0.00593 0.00592 -2.96257 D11 2.97282 -0.00001 0.00000 -0.00620 -0.00627 2.96654 D12 -0.00321 0.00017 0.00000 0.00321 0.00316 -0.00005 D13 -0.94875 0.00125 0.00000 0.02037 0.02036 -0.92838 D14 -3.08596 0.00111 0.00000 0.03421 0.03418 -3.05178 D15 1.17454 0.00077 0.00000 0.01964 0.01967 1.19421 D16 -0.96267 0.00063 0.00000 0.03348 0.03348 -0.92919 D17 -2.95599 -0.00010 0.00000 0.01109 0.01116 -2.94483 D18 0.01855 -0.00032 0.00000 0.00092 0.00093 0.01949 D19 -1.04608 0.00023 0.00000 0.00997 0.01001 -1.03607 D20 1.92846 0.00001 0.00000 -0.00020 -0.00021 1.92825 D21 -1.49712 0.00018 0.00000 0.00904 0.00908 -1.48804 D22 1.47742 -0.00003 0.00000 -0.00112 -0.00114 1.47628 D23 0.59694 0.00046 0.00000 0.01529 0.01532 0.61226 D24 -2.71170 0.00024 0.00000 0.00512 0.00509 -2.70661 D25 3.00991 0.00048 0.00000 0.00311 0.00313 3.01304 D26 0.87749 0.00056 0.00000 0.00014 0.00018 0.87767 D27 0.88834 0.00029 0.00000 0.00446 0.00445 0.89280 D28 -1.24409 0.00038 0.00000 0.00149 0.00151 -1.24258 D29 0.03849 0.00058 0.00000 -0.00720 -0.00729 0.03121 D30 0.01567 -0.00002 0.00000 -0.01901 -0.01897 -0.00330 D31 1.82742 0.00007 0.00000 -0.02867 -0.02870 1.79872 D32 -1.78028 0.00022 0.00000 -0.00282 -0.00283 -1.78312 D33 0.09745 0.00066 0.00000 -0.00215 -0.00220 0.09525 D34 0.07463 0.00006 0.00000 -0.01396 -0.01389 0.06074 D35 1.88637 0.00015 0.00000 -0.02362 -0.02361 1.86276 D36 -1.72133 0.00029 0.00000 0.00223 0.00225 -1.71908 D37 -1.74539 0.00025 0.00000 -0.01589 -0.01596 -1.76134 D38 -1.76821 -0.00035 0.00000 -0.02770 -0.02764 -1.79585 D39 0.04354 -0.00026 0.00000 -0.03736 -0.03737 0.00617 D40 2.71902 -0.00012 0.00000 -0.01151 -0.01150 2.70752 D41 1.82953 0.00045 0.00000 -0.00228 -0.00237 1.82717 D42 1.80671 -0.00015 0.00000 -0.01409 -0.01405 1.79266 D43 -2.66473 -0.00005 0.00000 -0.02375 -0.02377 -2.68850 D44 0.01076 0.00009 0.00000 0.00210 0.00209 0.01285 Item Value Threshold Converged? Maximum Force 0.006405 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.042327 0.001800 NO RMS Displacement 0.010833 0.001200 NO Predicted change in Energy=-1.471583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209790 0.878680 0.107441 2 6 0 0.065434 0.559691 -0.328073 3 6 0 -0.924946 3.205653 -0.493760 4 6 0 -1.696833 2.186649 0.027116 5 1 0 -1.790878 0.137659 0.679189 6 1 0 -2.642618 2.425396 0.538551 7 1 0 -1.246216 4.250040 -0.380818 8 1 0 0.493240 -0.426196 -0.098077 9 6 0 0.719502 3.122775 0.839819 10 1 0 1.263534 3.854788 0.223887 11 1 0 0.101970 3.550644 1.643142 12 6 0 1.186000 1.825256 0.945323 13 1 0 2.104688 1.530013 0.416664 14 1 0 0.930149 1.218066 1.824930 15 1 0 0.518359 1.065960 -1.193962 16 1 0 -0.227943 3.024995 -1.326723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384783 0.000000 3 C 2.420203 2.830093 0.000000 4 C 1.398015 2.424611 1.380395 0.000000 5 H 1.101668 2.153738 3.396798 2.152302 0.000000 6 H 2.152018 3.400800 2.150550 1.101397 2.445195 7 H 3.406728 3.916872 1.098505 2.151058 4.281583 8 H 2.155283 1.099039 3.918947 3.411605 2.477755 9 C 3.048689 2.891570 2.118847 2.715786 3.903682 10 H 3.871448 3.549334 2.392873 3.403701 4.832575 11 H 3.349400 3.582293 2.395814 2.776277 4.020018 12 C 2.708849 2.116332 2.903886 3.047038 3.432291 13 H 3.391993 2.377964 3.579850 3.877432 4.145239 14 H 2.764831 2.411766 3.573263 3.327360 3.143882 15 H 2.171456 1.100551 2.674266 2.766595 3.114966 16 H 2.761796 2.676022 1.101035 2.166412 3.847487 6 7 8 9 10 6 H 0.000000 7 H 2.474773 0.000000 8 H 4.286079 4.997282 0.000000 9 C 3.446876 2.573855 3.677776 0.000000 10 H 4.171355 2.611655 4.361632 1.100539 0.000000 11 H 3.165291 2.530449 4.358920 1.099884 1.859037 12 C 3.896659 3.681563 2.576361 1.382862 2.155338 13 H 4.832544 4.388973 2.586209 2.152833 2.479774 14 H 3.984605 4.335292 2.567575 2.154700 3.102706 15 H 3.852459 3.730053 1.851519 2.899519 3.216076 16 H 3.109569 1.852661 3.733683 2.366668 2.305960 11 12 13 14 15 11 H 0.000000 12 C 2.153842 0.000000 13 H 3.098076 1.100289 0.000000 14 H 2.481904 1.099021 1.860125 0.000000 15 H 3.794231 2.366182 2.307792 3.050642 0.000000 16 H 3.034015 2.932713 3.273459 3.813015 2.100574 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 -1.239033 -0.728619 0.282054 2 6 0 -0.344646 -1.420973 -0.516909 3 6 0 -0.419349 1.408110 -0.505279 4 6 0 -1.273208 0.668963 0.288496 5 1 0 -1.816398 -1.270133 1.048268 6 1 0 -1.876097 1.174308 1.059358 7 1 0 -0.330246 2.492479 -0.353892 8 1 0 -0.211088 -2.503311 -0.380551 9 6 0 1.441625 0.722892 0.240887 10 1 0 1.969039 1.270344 -0.554926 11 1 0 1.285217 1.284234 1.173719 12 6 0 1.468876 -0.659505 0.264222 13 1 0 2.023795 -1.208441 -0.511257 14 1 0 1.322393 -1.197103 1.211523 15 1 0 -0.051041 -1.043490 -1.508128 16 1 0 -0.121164 1.055910 -1.504938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760219 3.8585916 2.4529552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1931332658 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111692701484 A.U. after 14 cycles Convg = 0.1579D-08 -V/T = 1.0052 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 0.002328083 0.000126296 -0.000979914 2 6 -0.002717684 0.000828571 0.001483753 3 6 0.001506240 0.001169634 -0.000878844 4 6 -0.000120034 -0.002724610 0.000612803 5 1 0.000027871 -0.000086878 -0.000117909 6 1 -0.000228299 0.000048241 0.000267414 7 1 -0.000093485 0.000358083 -0.000154317 8 1 -0.000152543 0.000137224 0.000145864 9 6 -0.000642227 0.000833048 0.000481506 10 1 -0.000045236 -0.000164670 0.000236056 11 1 0.000116004 0.000085876 -0.000045463 12 6 0.000031218 -0.000290973 -0.001480655 13 1 0.000417599 -0.000157179 0.000486591 14 1 -0.000006952 -0.000249163 0.000088565 15 1 -0.000391877 0.000078177 -0.000226271 16 1 -0.000028681 0.000008321 0.000080821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724610 RMS 0.000838067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003054616 RMS 0.000418206 Search for a saddle point. Step number 38 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 22 23 27 28 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06118 -0.00369 0.00344 0.00911 0.01034 Eigenvalues --- 0.01510 0.01773 0.01943 0.02118 0.02380 Eigenvalues --- 0.02656 0.02759 0.03012 0.03330 0.03676 Eigenvalues --- 0.04743 0.04973 0.06193 0.06723 0.06939 Eigenvalues --- 0.07161 0.07435 0.07818 0.08254 0.09785 Eigenvalues --- 0.10814 0.11340 0.15838 0.27634 0.27912 Eigenvalues --- 0.31327 0.31974 0.33120 0.33268 0.33641 Eigenvalues --- 0.34841 0.37987 0.39106 0.44522 0.51264 Eigenvalues --- 0.60943 0.97679 Eigenvectors required to have negative eigenvalues: R5 R10 D40 R15 D43 1 -0.47593 -0.46061 -0.21223 -0.20284 0.20187 D32 R14 D41 D36 D42 1 -0.19229 -0.18810 0.18213 -0.16710 0.15750 RFO step: Lambda0=7.792304644D-07 Lambda=-3.72162479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.04371965 RMS(Int)= 0.00145909 Iteration 2 RMS(Cart)= 0.00123786 RMS(Int)= 0.00074521 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00074520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61686 -0.00305 0.00000 -0.03495 -0.03497 2.58189 R2 2.64187 -0.00104 0.00000 -0.01198 -0.01154 2.63033 R3 2.08185 -0.00002 0.00000 0.00274 0.00274 2.08459 R4 2.07688 -0.00008 0.00000 -0.00408 -0.00343 2.07345 R5 3.99929 0.00016 0.00000 0.12796 0.12727 4.12655 R6 4.55758 -0.00015 0.00000 0.01244 0.01210 4.56967 R7 2.07974 0.00005 0.00000 0.00182 0.00182 2.08156 R8 2.60857 0.00198 0.00000 0.01923 0.01971 2.62828 R9 2.07587 0.00043 0.00000 0.00348 0.00389 2.07976 R10 4.00404 -0.00042 0.00000 -0.11430 -0.11480 3.88924 R11 4.52743 0.00015 0.00000 -0.02134 -0.02148 4.50596 R12 2.08065 -0.00008 0.00000 -0.00125 -0.00125 2.07940 R13 2.08134 0.00033 0.00000 0.00239 0.00239 2.08373 R14 4.86388 0.00000 0.00000 -0.13014 -0.12999 4.73389 R15 4.86862 -0.00015 0.00000 0.13372 0.13369 5.00231 R16 2.07972 -0.00026 0.00000 0.00093 0.00093 2.08065 R17 2.07848 -0.00022 0.00000 0.00231 0.00289 2.08137 R18 2.61323 0.00047 0.00000 -0.00088 -0.00131 2.61193 R19 2.07924 0.00016 0.00000 -0.00118 -0.00118 2.07806 R20 2.07685 0.00024 0.00000 -0.00151 -0.00070 2.07615 A1 2.11562 0.00016 0.00000 0.00785 0.00787 2.12349 A2 2.08749 -0.00015 0.00000 0.00067 0.00058 2.08807 A3 2.06618 0.00001 0.00000 -0.00577 -0.00595 2.06024 A4 2.09356 -0.00001 0.00000 0.01614 0.01539 2.10896 A5 1.73210 0.00035 0.00000 -0.00154 -0.00274 1.72936 A6 1.55733 0.00014 0.00000 0.03174 0.03131 1.58864 A7 2.11819 -0.00010 0.00000 -0.00694 -0.00721 2.11097 A8 1.48920 -0.00004 0.00000 -0.00890 -0.00859 1.48061 A9 2.00106 0.00002 0.00000 0.00553 0.00586 2.00692 A10 1.55120 0.00000 0.00000 -0.05034 -0.04959 1.50162 A11 2.09381 0.00014 0.00000 -0.01290 -0.01356 2.08025 A12 1.73921 -0.00031 0.00000 0.02013 0.01961 1.75881 A13 1.58022 -0.00004 0.00000 -0.00616 -0.00660 1.57362 A14 2.11569 -0.00018 0.00000 -0.00337 -0.00429 2.11140 A15 1.46736 -0.00004 0.00000 -0.00286 -0.00242 1.46494 A16 2.00305 0.00005 0.00000 -0.00333 -0.00303 2.00003 A17 1.54922 0.00020 0.00000 0.04710 0.04736 1.59658 A18 2.01203 0.00009 0.00000 0.05508 0.05459 2.06663 A19 2.11475 0.00010 0.00000 0.00423 0.00479 2.11954 A20 2.06609 -0.00006 0.00000 0.00430 0.00390 2.06998 A21 2.08906 -0.00003 0.00000 -0.00892 -0.00916 2.07990 A22 1.57619 0.00001 0.00000 0.01794 0.01905 1.59524 A23 1.92467 -0.00040 0.00000 -0.00642 -0.00834 1.91633 A24 1.39063 0.00006 0.00000 -0.01152 -0.01089 1.37974 A25 1.31523 0.00012 0.00000 0.04595 0.04634 1.36157 A26 2.35288 -0.00033 0.00000 0.01137 0.00920 2.36208 A27 2.01259 -0.00023 0.00000 -0.01688 -0.01815 1.99443 A28 2.09443 0.00015 0.00000 -0.00239 -0.00243 2.09200 A29 2.09288 0.00009 0.00000 -0.00458 -0.00461 2.08827 A30 1.91407 0.00003 0.00000 0.00950 0.00750 1.92157 A31 1.56333 0.00032 0.00000 -0.00782 -0.00684 1.55648 A32 2.34389 0.00005 0.00000 -0.00742 -0.01015 2.33373 A33 1.36477 0.00012 0.00000 0.02200 0.02265 1.38743 A34 1.34768 -0.00007 0.00000 -0.06332 -0.06284 1.28484 A35 2.09068 0.00001 0.00000 0.01014 0.01020 2.10088 A36 2.09545 -0.00003 0.00000 0.00770 0.00769 2.10314 A37 2.01604 -0.00003 0.00000 0.00433 0.00286 2.01890 A38 3.67552 0.00004 0.00000 0.02480 0.02410 3.69962 A39 2.08807 0.00021 0.00000 -0.04978 -0.05089 2.03718 D1 2.95503 0.00016 0.00000 -0.02935 -0.03033 2.92470 D2 1.04497 0.00010 0.00000 -0.04883 -0.04880 0.99617 D3 1.48624 0.00012 0.00000 -0.03632 -0.03795 1.44829 D4 -0.60183 -0.00009 0.00000 0.01347 0.01294 -0.58889 D5 -0.00534 0.00002 0.00000 -0.04649 -0.04682 -0.05215 D6 -1.91539 -0.00003 0.00000 -0.06597 -0.06529 -1.98068 D7 -1.47413 -0.00002 0.00000 -0.05345 -0.05444 -1.52856 D8 2.72099 -0.00023 0.00000 -0.00367 -0.00354 2.71744 D9 0.00403 -0.00011 0.00000 -0.01808 -0.01790 -0.01387 D10 -2.96257 -0.00018 0.00000 -0.01465 -0.01391 -2.97648 D11 2.96654 0.00001 0.00000 -0.00051 -0.00104 2.96550 D12 -0.00005 -0.00006 0.00000 0.00292 0.00295 0.00290 D13 -0.92838 -0.00022 0.00000 0.09129 0.09129 -0.83709 D14 -3.05178 -0.00037 0.00000 0.08155 0.08151 -2.97027 D15 1.19421 -0.00030 0.00000 0.07511 0.07583 1.27004 D16 -0.92919 -0.00045 0.00000 0.06537 0.06605 -0.86314 D17 -2.94483 -0.00013 0.00000 -0.01540 -0.01438 -2.95921 D18 0.01949 -0.00006 0.00000 -0.01755 -0.01709 0.00240 D19 -1.03607 -0.00020 0.00000 -0.02744 -0.02713 -1.06321 D20 1.92825 -0.00013 0.00000 -0.02959 -0.02985 1.89840 D21 -1.48804 -0.00021 0.00000 -0.02154 -0.02011 -1.50815 D22 1.47628 -0.00014 0.00000 -0.02369 -0.02282 1.45346 D23 0.61226 -0.00020 0.00000 0.04035 0.04066 0.65292 D24 -2.70661 -0.00012 0.00000 0.03820 0.03795 -2.66866 D25 3.01304 -0.00029 0.00000 0.07033 0.07074 3.08378 D26 0.87767 -0.00036 0.00000 0.06658 0.06706 0.94473 D27 0.89280 -0.00012 0.00000 0.06340 0.06280 0.95560 D28 -1.24258 -0.00019 0.00000 0.05965 0.05912 -1.18346 D29 0.03121 -0.00045 0.00000 -0.09551 -0.09542 -0.06421 D30 -0.00330 -0.00028 0.00000 -0.13527 -0.13405 -0.13735 D31 1.79872 -0.00003 0.00000 -0.09419 -0.09408 1.70464 D32 -1.78312 -0.00018 0.00000 -0.03608 -0.03551 -1.81863 D33 0.09525 -0.00029 0.00000 -0.12454 -0.12554 -0.03030 D34 0.06074 -0.00012 0.00000 -0.16430 -0.16417 -0.10343 D35 1.86276 0.00013 0.00000 -0.12322 -0.12421 1.73856 D36 -1.71908 -0.00002 0.00000 -0.06511 -0.06564 -1.78471 D37 -1.76134 -0.00027 0.00000 -0.11259 -0.11257 -1.87391 D38 -1.79585 -0.00011 0.00000 -0.15235 -0.15120 -1.94705 D39 0.00617 0.00015 0.00000 -0.11127 -0.11123 -0.10506 D40 2.70752 0.00000 0.00000 -0.05316 -0.05266 2.65486 D41 1.82717 -0.00025 0.00000 -0.04788 -0.04848 1.77869 D42 1.79266 -0.00008 0.00000 -0.08763 -0.08711 1.70556 D43 -2.68850 0.00018 0.00000 -0.04656 -0.04714 -2.73564 D44 0.01285 0.00003 0.00000 0.01156 0.01143 0.02427 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.143834 0.001800 NO RMS Displacement 0.043757 0.001200 NO Predicted change in Energy=-7.906777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221068 0.864732 0.104969 2 6 0 0.029131 0.511653 -0.318184 3 6 0 -0.873932 3.193641 -0.484167 4 6 0 -1.677559 2.176955 0.020738 5 1 0 -1.832776 0.137814 0.665570 6 1 0 -2.626651 2.438580 0.517373 7 1 0 -1.199915 4.239247 -0.376101 8 1 0 0.452251 -0.468758 -0.065873 9 6 0 0.690437 3.147099 0.852374 10 1 0 1.228493 3.926735 0.291186 11 1 0 0.071301 3.529941 1.678942 12 6 0 1.208707 1.867672 0.922083 13 1 0 2.101969 1.597186 0.340551 14 1 0 0.988848 1.223176 1.784245 15 1 0 0.498523 1.013412 -1.179136 16 1 0 -0.194110 3.010984 -1.329921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366279 0.000000 3 C 2.427221 2.834807 0.000000 4 C 1.391908 2.408504 1.390825 0.000000 5 H 1.103119 2.138744 3.402845 2.144295 0.000000 6 H 2.150055 3.385909 2.155277 1.102665 2.438385 7 H 3.408698 3.925413 1.100561 2.153757 4.278708 8 H 2.146481 1.097222 3.917511 3.397557 2.474730 9 C 3.069472 2.958565 2.058095 2.690762 3.931577 10 H 3.925670 3.670502 2.357708 3.402940 4.885433 11 H 3.354243 3.619441 2.384450 2.763823 4.019821 12 C 2.752702 2.183678 2.841323 3.039508 3.508393 13 H 3.410947 2.430838 3.476322 3.837088 4.209231 14 H 2.798603 2.418168 3.535304 3.336072 3.223509 15 H 2.151284 1.101512 2.668336 2.743877 3.099124 16 H 2.778479 2.705569 1.100374 2.172672 3.862942 6 7 8 9 10 6 H 0.000000 7 H 2.465009 0.000000 8 H 4.274626 4.999120 0.000000 9 C 3.408415 2.505068 3.738225 0.000000 10 H 4.138586 2.537735 4.477767 1.101030 0.000000 11 H 3.133569 2.518393 4.379394 1.101414 1.849974 12 C 3.898678 3.620927 2.647109 1.382171 2.153640 13 H 4.806148 4.289116 2.674860 2.157920 2.488412 14 H 4.019204 4.307489 2.563887 2.158451 3.097722 15 H 3.830921 3.733037 1.854271 2.952369 3.343972 16 H 3.107635 1.852039 3.758218 2.358677 2.343156 11 12 13 14 15 11 H 0.000000 12 C 2.151666 0.000000 13 H 3.106517 1.099664 0.000000 14 H 2.484783 1.098651 1.860961 0.000000 15 H 3.831977 2.376813 2.285012 3.010988 0.000000 16 H 3.064802 2.889044 3.171951 3.780698 2.119615 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 -1.427694 -0.277872 0.287435 2 6 0 -0.848739 -1.245442 -0.484147 3 6 0 0.101400 1.425146 -0.520651 4 6 0 -0.974410 1.038062 0.271304 5 1 0 -2.167801 -0.562086 1.054465 6 1 0 -1.368415 1.741336 1.023657 7 1 0 0.539694 2.424726 -0.379329 8 1 0 -1.073807 -2.306457 -0.318356 9 6 0 1.596782 0.244965 0.258300 10 1 0 2.315328 0.615000 -0.489386 11 1 0 1.612793 0.794777 1.212534 12 6 0 1.204991 -1.080379 0.239316 13 1 0 1.528626 -1.744214 -0.575451 14 1 0 0.888284 -1.581544 1.164284 15 1 0 -0.437010 -1.006819 -1.477559 16 1 0 0.248319 0.998403 -1.524208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4175365 3.8251840 2.4412168 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1784112096 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112454286390 A.U. after 15 cycles Convg = 0.6169D-08 -V/T = 1.0053 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 -0.012416673 -0.001583084 0.005951483 2 6 0.016282522 -0.000643643 -0.005667496 3 6 -0.005179120 -0.003445761 0.002359034 4 6 -0.000154572 0.010964315 -0.002470001 5 1 -0.000102559 -0.000030854 0.000745769 6 1 0.000625880 -0.000193103 -0.000051164 7 1 -0.000232122 -0.000236580 -0.000654862 8 1 0.000402496 -0.000494959 0.000180565 9 6 0.000274586 0.000863318 0.001492876 10 1 0.000362746 -0.000211415 -0.001194691 11 1 -0.000146809 -0.000527539 0.000221684 12 6 -0.001265814 -0.003536430 -0.001780680 13 1 -0.000135799 0.000254235 0.000756259 14 1 0.000036250 0.000123730 -0.000199003 15 1 0.000803549 -0.000634910 0.000238503 16 1 0.000845438 -0.000667321 0.000071722 ------------------------------------------------------------------- Cartesian Forces: Max 0.016282522 RMS 0.003784836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015718851 RMS 0.001890655 Search for a saddle point. Step number 39 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 23 26 27 28 32 33 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06193 0.00097 0.00240 0.00925 0.01049 Eigenvalues --- 0.01515 0.01787 0.01937 0.02112 0.02373 Eigenvalues --- 0.02665 0.02786 0.03010 0.03335 0.03656 Eigenvalues --- 0.04830 0.04945 0.06233 0.06758 0.06976 Eigenvalues --- 0.07245 0.07373 0.07942 0.08210 0.09806 Eigenvalues --- 0.10840 0.11330 0.15848 0.27621 0.27921 Eigenvalues --- 0.31326 0.32002 0.33123 0.33274 0.33672 Eigenvalues --- 0.34842 0.38006 0.39253 0.44533 0.52191 Eigenvalues --- 0.61020 0.97703 Eigenvectors required to have negative eigenvalues: R10 R5 R14 D40 D43 1 -0.48489 -0.44526 -0.21407 -0.21217 0.20587 D41 D32 R15 D42 D36 1 0.18921 -0.18516 -0.17062 0.16852 -0.15673 RFO step: Lambda0=2.227404024D-05 Lambda=-1.42995126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02485083 RMS(Int)= 0.00047731 Iteration 2 RMS(Cart)= 0.00036169 RMS(Int)= 0.00024977 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58189 0.01572 0.00000 0.02787 0.02781 2.60970 R2 2.63033 0.00568 0.00000 0.00918 0.00935 2.63967 R3 2.08459 0.00046 0.00000 -0.00226 -0.00226 2.08233 R4 2.07345 0.00083 0.00000 0.00244 0.00255 2.07599 R5 4.12655 -0.00232 0.00000 -0.10678 -0.10691 4.01964 R6 4.56967 -0.00049 0.00000 -0.03514 -0.03509 4.53458 R7 2.08156 -0.00013 0.00000 -0.00136 -0.00136 2.08019 R8 2.62828 -0.00573 0.00000 -0.01568 -0.01544 2.61283 R9 2.07976 -0.00083 0.00000 -0.00315 -0.00313 2.07663 R10 3.88924 0.00147 0.00000 0.09911 0.09891 3.98815 R11 4.50596 -0.00068 0.00000 0.03574 0.03580 4.54176 R12 2.07940 0.00058 0.00000 0.00084 0.00084 2.08025 R13 2.08373 -0.00061 0.00000 -0.00176 -0.00176 2.08197 R14 4.73389 0.00067 0.00000 0.11672 0.11674 4.85063 R15 5.00231 -0.00030 0.00000 -0.11694 -0.11700 4.88531 R16 2.08065 0.00064 0.00000 -0.00103 -0.00103 2.07962 R17 2.08137 0.00074 0.00000 -0.00316 -0.00305 2.07832 R18 2.61193 0.00176 0.00000 0.00148 0.00132 2.61324 R19 2.07806 -0.00057 0.00000 0.00086 0.00086 2.07892 R20 2.07615 -0.00021 0.00000 0.00101 0.00105 2.07720 A1 2.12349 -0.00128 0.00000 -0.00735 -0.00742 2.11608 A2 2.08807 0.00068 0.00000 0.00030 0.00027 2.08834 A3 2.06024 0.00054 0.00000 0.00536 0.00537 2.06561 A4 2.10896 -0.00060 0.00000 -0.01305 -0.01332 2.09563 A5 1.72936 -0.00155 0.00000 0.00735 0.00719 1.73655 A6 1.58864 -0.00111 0.00000 -0.00875 -0.00891 1.57973 A7 2.11097 0.00069 0.00000 0.00464 0.00425 2.11522 A8 1.48061 0.00018 0.00000 -0.00893 -0.00891 1.47170 A9 2.00692 0.00005 0.00000 -0.00333 -0.00331 2.00361 A10 1.50162 0.00058 0.00000 0.04084 0.04094 1.54255 A11 2.08025 -0.00028 0.00000 0.01265 0.01247 2.09273 A12 1.75881 0.00090 0.00000 -0.02469 -0.02443 1.73438 A13 1.57362 -0.00028 0.00000 -0.01791 -0.01794 1.55568 A14 2.11140 0.00059 0.00000 0.00535 0.00440 2.11580 A15 1.46494 0.00057 0.00000 0.02034 0.02052 1.48546 A16 2.00003 -0.00026 0.00000 0.00233 0.00222 2.00224 A17 1.59658 -0.00095 0.00000 -0.03785 -0.03791 1.55867 A18 2.06663 -0.00047 0.00000 -0.04163 -0.04187 2.02476 A19 2.11954 -0.00049 0.00000 -0.00519 -0.00492 2.11462 A20 2.06998 0.00006 0.00000 -0.00247 -0.00264 2.06734 A21 2.07990 0.00038 0.00000 0.00785 0.00776 2.08766 A22 1.59524 0.00032 0.00000 -0.02158 -0.02124 1.57400 A23 1.91633 0.00136 0.00000 0.00120 0.00068 1.91701 A24 1.37974 0.00003 0.00000 -0.01020 -0.01018 1.36955 A25 1.36157 -0.00028 0.00000 -0.01670 -0.01666 1.34491 A26 2.36208 0.00118 0.00000 -0.01291 -0.01310 2.34897 A27 1.99443 0.00136 0.00000 0.01599 0.01536 2.00980 A28 2.09200 -0.00142 0.00000 0.00269 0.00239 2.09439 A29 2.08827 -0.00004 0.00000 0.00534 0.00502 2.09329 A30 1.92157 0.00021 0.00000 -0.00062 -0.00112 1.92045 A31 1.55648 -0.00067 0.00000 0.01857 0.01888 1.57537 A32 2.33373 0.00024 0.00000 0.01279 0.01253 2.34626 A33 1.38743 -0.00024 0.00000 0.00404 0.00412 1.39155 A34 1.28484 0.00024 0.00000 0.02827 0.02831 1.31315 A35 2.10088 0.00034 0.00000 -0.00623 -0.00636 2.09452 A36 2.10314 -0.00008 0.00000 -0.00721 -0.00754 2.09560 A37 2.01890 -0.00045 0.00000 -0.00463 -0.00551 2.01339 A38 3.69962 -0.00043 0.00000 -0.00411 -0.00467 3.69495 A39 2.03718 -0.00004 0.00000 0.05316 0.05295 2.09013 D1 2.92470 -0.00026 0.00000 0.02347 0.02338 2.94807 D2 0.99617 0.00007 0.00000 0.03876 0.03901 1.03517 D3 1.44829 0.00017 0.00000 0.03860 0.03835 1.48664 D4 -0.58889 0.00021 0.00000 -0.01456 -0.01460 -0.60349 D5 -0.05215 0.00008 0.00000 0.03513 0.03512 -0.01703 D6 -1.98068 0.00041 0.00000 0.05042 0.05075 -1.92993 D7 -1.52856 0.00051 0.00000 0.05026 0.05010 -1.47846 D8 2.71744 0.00055 0.00000 -0.00290 -0.00285 2.71459 D9 -0.01387 0.00040 0.00000 0.00781 0.00804 -0.00584 D10 -2.97648 0.00063 0.00000 0.00576 0.00600 -2.97048 D11 2.96550 0.00009 0.00000 -0.00411 -0.00401 2.96150 D12 0.00290 0.00032 0.00000 -0.00616 -0.00605 -0.00314 D13 -0.83709 0.00034 0.00000 -0.03754 -0.03755 -0.87464 D14 -2.97027 0.00021 0.00000 -0.03850 -0.03848 -3.00875 D15 1.27004 0.00109 0.00000 -0.02682 -0.02633 1.24371 D16 -0.86314 0.00097 0.00000 -0.02778 -0.02726 -0.89040 D17 -2.95921 0.00018 0.00000 0.00588 0.00603 -2.95318 D18 0.00240 -0.00009 0.00000 0.00690 0.00704 0.00944 D19 -1.06321 0.00054 0.00000 0.01568 0.01569 -1.04752 D20 1.89840 0.00027 0.00000 0.01670 0.01669 1.91510 D21 -1.50815 0.00069 0.00000 0.01833 0.01853 -1.48961 D22 1.45346 0.00042 0.00000 0.01934 0.01954 1.47300 D23 0.65292 0.00014 0.00000 -0.04389 -0.04384 0.60908 D24 -2.66866 -0.00013 0.00000 -0.04287 -0.04283 -2.71149 D25 3.08378 0.00100 0.00000 -0.01955 -0.01921 3.06457 D26 0.94473 0.00206 0.00000 -0.01325 -0.01274 0.93198 D27 0.95560 0.00049 0.00000 -0.01228 -0.01275 0.94285 D28 -1.18346 0.00155 0.00000 -0.00597 -0.00628 -1.18974 D29 -0.06421 0.00167 0.00000 0.03083 0.03082 -0.03340 D30 -0.13735 0.00092 0.00000 0.04013 0.04033 -0.09701 D31 1.70464 0.00113 0.00000 0.05073 0.05068 1.75532 D32 -1.81863 0.00045 0.00000 -0.00521 -0.00507 -1.82370 D33 -0.03030 0.00045 0.00000 0.03070 0.03057 0.00028 D34 -0.10343 -0.00031 0.00000 0.03999 0.04009 -0.06334 D35 1.73856 -0.00009 0.00000 0.05059 0.05044 1.78899 D36 -1.78471 -0.00077 0.00000 -0.00534 -0.00531 -1.79003 D37 -1.87391 0.00108 0.00000 0.05585 0.05588 -1.81803 D38 -1.94705 0.00032 0.00000 0.06515 0.06540 -1.88165 D39 -0.10506 0.00054 0.00000 0.07575 0.07575 -0.02931 D40 2.65486 -0.00014 0.00000 0.01981 0.02000 2.67485 D41 1.77869 0.00092 0.00000 -0.00125 -0.00144 1.77725 D42 1.70556 0.00016 0.00000 0.00805 0.00808 1.71363 D43 -2.73564 0.00038 0.00000 0.01865 0.01843 -2.71722 D44 0.02427 -0.00030 0.00000 -0.03729 -0.03733 -0.01305 Item Value Threshold Converged? Maximum Force 0.015719 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.071424 0.001800 NO RMS Displacement 0.024811 0.001200 NO Predicted change in Energy=-7.826188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215254 0.880510 0.114206 2 6 0 0.052903 0.547657 -0.319536 3 6 0 -0.908301 3.201573 -0.502229 4 6 0 -1.692225 2.190122 0.021369 5 1 0 -1.803482 0.149073 0.691456 6 1 0 -2.639036 2.440868 0.525839 7 1 0 -1.227951 4.248476 -0.405204 8 1 0 0.477670 -0.435674 -0.075635 9 6 0 0.704326 3.125180 0.857013 10 1 0 1.238404 3.888939 0.271776 11 1 0 0.073338 3.515089 1.669037 12 6 0 1.199196 1.835736 0.926025 13 1 0 2.111590 1.566294 0.373574 14 1 0 0.972675 1.204768 1.797132 15 1 0 0.504633 1.041881 -1.193277 16 1 0 -0.204834 3.009578 -1.326898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380994 0.000000 3 C 2.421063 2.828526 0.000000 4 C 1.396856 2.420616 1.382652 0.000000 5 H 1.101921 2.151078 3.397645 2.151111 0.000000 6 H 2.152049 3.397858 2.151985 1.101732 2.444975 7 H 3.407806 3.917140 1.098907 2.152750 4.282406 8 H 2.152759 1.098569 3.915669 3.407736 2.476694 9 C 3.045504 2.907275 2.110435 2.704827 3.895346 10 H 3.885346 3.594333 2.383253 3.396656 4.838987 11 H 3.319485 3.572184 2.403394 2.754553 3.975951 12 C 2.720493 2.127102 2.889111 3.050297 3.451946 13 H 3.406679 2.399212 3.544137 3.870687 4.175805 14 H 2.779284 2.399596 3.579436 3.350515 3.169236 15 H 2.166463 1.100791 2.671740 2.760436 3.110743 16 H 2.762365 2.672501 1.100820 2.168332 3.848625 6 7 8 9 10 6 H 0.000000 7 H 2.474964 0.000000 8 H 4.283704 4.995900 0.000000 9 C 3.428706 2.566842 3.687938 0.000000 10 H 4.146805 2.582727 4.404735 1.100486 0.000000 11 H 3.133341 2.556108 4.337729 1.099799 1.857277 12 C 3.906195 3.672129 2.585194 1.382868 2.155277 13 H 4.832857 4.353519 2.622853 2.155048 2.483445 14 H 4.023504 4.353987 2.538373 2.154952 3.098725 15 H 3.846450 3.728962 1.852841 2.929795 3.284896 16 H 3.111495 1.852337 3.728436 2.368417 2.326364 11 12 13 14 15 11 H 0.000000 12 C 2.154031 0.000000 13 H 3.103304 1.100119 0.000000 14 H 2.482499 1.099209 1.858586 0.000000 15 H 3.807311 2.367291 2.304852 3.031195 0.000000 16 H 3.050991 2.902562 3.215664 3.795185 2.095956 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 -1.284523 -0.646207 0.290037 2 6 0 -0.446184 -1.403627 -0.504098 3 6 0 -0.319868 1.422042 -0.518253 4 6 0 -1.225334 0.749367 0.281349 5 1 0 -1.895712 -1.139216 1.063096 6 1 0 -1.793870 1.303571 1.045180 7 1 0 -0.165428 2.501549 -0.382572 8 1 0 -0.378241 -2.489733 -0.353732 9 6 0 1.477108 0.637426 0.262254 10 1 0 2.051159 1.181428 -0.502990 11 1 0 1.332590 1.176983 1.209645 12 6 0 1.433758 -0.744608 0.241605 13 1 0 1.950206 -1.299403 -0.555732 14 1 0 1.267314 -1.304385 1.172844 15 1 0 -0.137383 -1.055417 -1.501662 16 1 0 -0.040376 1.038270 -1.511434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796524 3.8566237 2.4530459 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2002323061 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111678399672 A.U. after 15 cycles Convg = 0.4505D-08 -V/T = 1.0052 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 -0.000623438 -0.000305878 0.000367648 2 6 0.000992268 0.000412066 -0.000305946 3 6 -0.000235076 -0.000036143 0.000159242 4 6 -0.000005746 0.000521485 -0.000205501 5 1 0.000022081 -0.000040618 0.000067974 6 1 -0.000011874 -0.000006618 0.000078809 7 1 -0.000054015 0.000104709 -0.000055078 8 1 0.000083176 -0.000069955 0.000040623 9 6 0.000056737 0.000364304 -0.000090424 10 1 -0.000046021 -0.000128554 -0.000177392 11 1 0.000057251 0.000008830 0.000102141 12 6 -0.000303768 -0.000553890 -0.000287050 13 1 0.000045838 0.000036363 0.000197654 14 1 -0.000070391 -0.000136611 0.000121434 15 1 0.000024395 -0.000121797 -0.000055952 16 1 0.000068582 -0.000047692 0.000041815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992268 RMS 0.000254243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000795797 RMS 0.000116589 Search for a saddle point. Step number 40 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 22 23 26 27 28 32 33 34 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06121 0.00088 0.00518 0.00923 0.01070 Eigenvalues --- 0.01512 0.01812 0.01943 0.02089 0.02373 Eigenvalues --- 0.02672 0.02771 0.03019 0.03357 0.03681 Eigenvalues --- 0.04803 0.04943 0.06184 0.06743 0.06957 Eigenvalues --- 0.07199 0.07432 0.07833 0.08249 0.09792 Eigenvalues --- 0.10821 0.11351 0.15849 0.27636 0.27932 Eigenvalues --- 0.31346 0.32002 0.33122 0.33274 0.33636 Eigenvalues --- 0.34847 0.38007 0.39259 0.44577 0.52606 Eigenvalues --- 0.61395 0.97801 Eigenvectors required to have negative eigenvalues: R10 R5 D40 R14 D43 1 -0.47649 -0.45665 -0.21579 -0.20885 0.20046 D32 D41 R15 D36 D42 1 -0.19068 0.18377 -0.18227 -0.16406 0.15948 RFO step: Lambda0=8.729320654D-07 Lambda=-5.95769518D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01733647 RMS(Int)= 0.00024627 Iteration 2 RMS(Cart)= 0.00023129 RMS(Int)= 0.00012502 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60970 0.00080 0.00000 0.00049 0.00050 2.61020 R2 2.63967 0.00046 0.00000 -0.00091 -0.00087 2.63880 R3 2.08233 0.00005 0.00000 -0.00013 -0.00013 2.08220 R4 2.07599 0.00014 0.00000 0.00014 0.00025 2.07624 R5 4.01964 -0.00028 0.00000 -0.02374 -0.02386 3.99578 R6 4.53458 -0.00004 0.00000 0.00504 0.00499 4.53957 R7 2.08019 0.00000 0.00000 0.00050 0.00050 2.08069 R8 2.61283 -0.00013 0.00000 -0.00084 -0.00080 2.61203 R9 2.07663 0.00005 0.00000 -0.00016 -0.00006 2.07657 R10 3.98815 0.00001 0.00000 0.02207 0.02197 4.01012 R11 4.54176 -0.00005 0.00000 -0.00050 -0.00053 4.54122 R12 2.08025 0.00002 0.00000 -0.00034 -0.00034 2.07991 R13 2.08197 0.00004 0.00000 -0.00008 -0.00008 2.08190 R14 4.85063 0.00007 0.00000 0.02680 0.02683 4.87745 R15 4.88531 -0.00007 0.00000 -0.02820 -0.02819 4.85712 R16 2.07962 -0.00002 0.00000 -0.00083 -0.00083 2.07879 R17 2.07832 0.00008 0.00000 -0.00033 -0.00022 2.07810 R18 2.61324 0.00033 0.00000 0.00004 -0.00001 2.61324 R19 2.07892 -0.00007 0.00000 0.00047 0.00047 2.07939 R20 2.07720 0.00016 0.00000 0.00104 0.00117 2.07838 A1 2.11608 -0.00006 0.00000 -0.00130 -0.00128 2.11479 A2 2.08834 -0.00001 0.00000 -0.00032 -0.00032 2.08802 A3 2.06561 0.00007 0.00000 0.00108 0.00104 2.06665 A4 2.09563 -0.00010 0.00000 0.00012 0.00004 2.09567 A5 1.73655 -0.00010 0.00000 -0.00201 -0.00221 1.73434 A6 1.57973 -0.00012 0.00000 -0.01605 -0.01610 1.56363 A7 2.11522 0.00010 0.00000 -0.00137 -0.00135 2.11387 A8 1.47170 -0.00001 0.00000 0.00756 0.00764 1.47935 A9 2.00361 0.00000 0.00000 -0.00170 -0.00163 2.00198 A10 1.54255 0.00008 0.00000 0.01387 0.01400 1.55655 A11 2.09273 0.00007 0.00000 0.00105 0.00099 2.09372 A12 1.73438 -0.00001 0.00000 -0.00103 -0.00123 1.73315 A13 1.55568 -0.00005 0.00000 0.01201 0.01193 1.56761 A14 2.11580 -0.00002 0.00000 0.00085 0.00086 2.11666 A15 1.48546 0.00005 0.00000 -0.00670 -0.00661 1.47885 A16 2.00224 -0.00003 0.00000 0.00073 0.00079 2.00303 A17 1.55867 -0.00005 0.00000 -0.00980 -0.00971 1.54896 A18 2.02476 -0.00002 0.00000 -0.01248 -0.01260 2.01215 A19 2.11462 0.00000 0.00000 0.00099 0.00103 2.11565 A20 2.06734 -0.00003 0.00000 -0.00069 -0.00073 2.06661 A21 2.08766 0.00003 0.00000 -0.00024 -0.00026 2.08740 A22 1.57400 0.00000 0.00000 -0.00194 -0.00181 1.57219 A23 1.91701 0.00008 0.00000 0.00103 0.00078 1.91779 A24 1.36955 -0.00002 0.00000 0.01117 0.01131 1.38087 A25 1.34491 -0.00001 0.00000 -0.01859 -0.01850 1.32641 A26 2.34897 0.00009 0.00000 -0.00293 -0.00342 2.34556 A27 2.00980 0.00009 0.00000 0.00259 0.00246 2.01226 A28 2.09439 -0.00009 0.00000 0.00084 0.00085 2.09525 A29 2.09329 -0.00001 0.00000 0.00174 0.00182 2.09511 A30 1.92045 0.00003 0.00000 -0.00036 -0.00063 1.91982 A31 1.57537 -0.00003 0.00000 0.00019 0.00032 1.57569 A32 2.34626 0.00006 0.00000 0.00469 0.00416 2.35043 A33 1.39155 -0.00002 0.00000 -0.01390 -0.01375 1.37780 A34 1.31315 0.00002 0.00000 0.02189 0.02198 1.33513 A35 2.09452 0.00001 0.00000 -0.00028 -0.00025 2.09427 A36 2.09560 -0.00001 0.00000 -0.00304 -0.00297 2.09263 A37 2.01339 -0.00003 0.00000 -0.00246 -0.00263 2.01077 A38 3.69495 -0.00002 0.00000 -0.01742 -0.01745 3.67750 A39 2.09013 0.00008 0.00000 0.00937 0.00920 2.09933 D1 2.94807 -0.00001 0.00000 0.00353 0.00332 2.95139 D2 1.03517 0.00003 0.00000 0.00971 0.00963 1.04480 D3 1.48664 0.00006 0.00000 0.00412 0.00385 1.49049 D4 -0.60349 -0.00002 0.00000 -0.00524 -0.00534 -0.60884 D5 -0.01703 0.00001 0.00000 0.00701 0.00693 -0.01010 D6 -1.92993 0.00004 0.00000 0.01319 0.01324 -1.91669 D7 -1.47846 0.00008 0.00000 0.00760 0.00746 -1.47100 D8 2.71459 -0.00001 0.00000 -0.00176 -0.00173 2.71286 D9 -0.00584 0.00003 0.00000 0.00723 0.00723 0.00139 D10 -2.97048 0.00004 0.00000 0.00689 0.00701 -2.96347 D11 2.96150 0.00000 0.00000 0.00366 0.00353 2.96503 D12 -0.00314 0.00002 0.00000 0.00332 0.00332 0.00017 D13 -0.87464 -0.00005 0.00000 -0.03603 -0.03603 -0.91068 D14 -3.00875 -0.00005 0.00000 -0.03573 -0.03575 -3.04450 D15 1.24371 0.00006 0.00000 -0.03509 -0.03503 1.20868 D16 -0.89040 0.00005 0.00000 -0.03478 -0.03475 -0.92514 D17 -2.95318 0.00000 0.00000 0.00141 0.00161 -2.95156 D18 0.00944 -0.00002 0.00000 0.00172 0.00179 0.01123 D19 -1.04752 0.00004 0.00000 0.00609 0.00618 -1.04134 D20 1.91510 0.00002 0.00000 0.00639 0.00635 1.92145 D21 -1.48961 0.00003 0.00000 0.00055 0.00082 -1.48880 D22 1.47300 0.00001 0.00000 0.00085 0.00099 1.47399 D23 0.60908 -0.00003 0.00000 -0.00603 -0.00595 0.60313 D24 -2.71149 -0.00006 0.00000 -0.00572 -0.00577 -2.71726 D25 3.06457 -0.00004 0.00000 -0.03315 -0.03311 3.03146 D26 0.93198 0.00004 0.00000 -0.03347 -0.03344 0.89854 D27 0.94285 0.00000 0.00000 -0.03210 -0.03211 0.91074 D28 -1.18974 0.00008 0.00000 -0.03242 -0.03244 -1.22218 D29 -0.03340 0.00013 0.00000 0.03985 0.03984 0.00644 D30 -0.09701 0.00007 0.00000 0.05891 0.05908 -0.03793 D31 1.75532 0.00011 0.00000 0.03970 0.03970 1.79502 D32 -1.82370 0.00002 0.00000 0.02406 0.02414 -1.79956 D33 0.00028 0.00006 0.00000 0.05798 0.05781 0.05809 D34 -0.06334 0.00001 0.00000 0.07704 0.07706 0.01372 D35 1.78899 0.00005 0.00000 0.05783 0.05767 1.84667 D36 -1.79003 -0.00004 0.00000 0.04219 0.04212 -1.74791 D37 -1.81803 0.00012 0.00000 0.04117 0.04117 -1.77686 D38 -1.88165 0.00007 0.00000 0.06023 0.06041 -1.82124 D39 -0.02931 0.00010 0.00000 0.04103 0.04103 0.01171 D40 2.67485 0.00001 0.00000 0.02539 0.02547 2.70032 D41 1.77725 0.00012 0.00000 0.02762 0.02752 1.80477 D42 1.71363 0.00006 0.00000 0.04668 0.04676 1.76040 D43 -2.71722 0.00010 0.00000 0.02747 0.02738 -2.68984 D44 -0.01305 0.00001 0.00000 0.01183 0.01182 -0.00123 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.065344 0.001800 NO RMS Displacement 0.017339 0.001200 NO Predicted change in Energy=-3.070005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209955 0.880194 0.110964 2 6 0 0.060586 0.558521 -0.325070 3 6 0 -0.920350 3.204809 -0.500190 4 6 0 -1.694170 2.187141 0.025269 5 1 0 -1.791407 0.142412 0.686875 6 1 0 -2.638974 2.430645 0.536910 7 1 0 -1.244062 4.249803 -0.396654 8 1 0 0.490987 -0.424592 -0.089730 9 6 0 0.715874 3.122963 0.848594 10 1 0 1.254780 3.866033 0.242350 11 1 0 0.091853 3.536970 1.653890 12 6 0 1.188710 1.826403 0.936201 13 1 0 2.110727 1.540293 0.408153 14 1 0 0.940664 1.210458 1.812961 15 1 0 0.505671 1.058374 -1.199352 16 1 0 -0.217283 3.019642 -1.326521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381257 0.000000 3 C 2.420994 2.827674 0.000000 4 C 1.396395 2.419568 1.382227 0.000000 5 H 1.101854 2.151060 3.397961 2.151300 0.000000 6 H 2.151145 3.396392 2.151412 1.101692 2.444763 7 H 3.407801 3.915711 1.098873 2.152949 4.283022 8 H 2.153125 1.098700 3.915725 3.407241 2.476678 9 C 3.046789 2.895385 2.122062 2.713289 3.898243 10 H 3.873940 3.561980 2.391605 3.400310 4.831378 11 H 3.336733 3.576091 2.403112 2.768452 4.000602 12 C 2.707383 2.114473 2.900234 3.044820 3.432068 13 H 3.398673 2.388425 3.575350 3.878435 4.154324 14 H 2.762432 2.402237 3.576518 3.330482 3.142134 15 H 2.166113 1.101056 2.670120 2.759187 3.110210 16 H 2.762064 2.671561 1.100642 2.168315 3.848387 6 7 8 9 10 6 H 0.000000 7 H 2.475209 0.000000 8 H 4.282723 4.995455 0.000000 9 C 3.439688 2.581038 3.676435 0.000000 10 H 4.160339 2.607645 4.370712 1.100047 0.000000 11 H 3.151034 2.549025 4.346665 1.099684 1.858259 12 C 3.895601 3.683442 2.570279 1.382865 2.155431 13 H 4.834146 4.386772 2.594652 2.155099 2.483788 14 H 3.991362 4.346613 2.548693 2.153651 3.101220 15 H 3.845325 3.727077 1.852206 2.915612 3.243858 16 H 3.111893 1.852625 3.727473 2.369089 2.311862 11 12 13 14 15 11 H 0.000000 12 C 2.155044 0.000000 13 H 3.100715 1.100368 0.000000 14 H 2.481622 1.099829 1.857774 0.000000 15 H 3.802062 2.370021 2.322181 3.047356 0.000000 16 H 3.040731 2.918998 3.258405 3.803990 2.094136 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 -1.244839 -0.715078 0.285675 2 6 0 -0.363356 -1.416534 -0.513587 3 6 0 -0.403645 1.410852 -0.510583 4 6 0 -1.264265 0.681180 0.287831 5 1 0 -1.825084 -1.248631 1.055558 6 1 0 -1.858888 1.195895 1.059334 7 1 0 -0.308308 2.496014 -0.366167 8 1 0 -0.235840 -2.498908 -0.374493 9 6 0 1.448627 0.708622 0.250407 10 1 0 1.983269 1.263130 -0.534948 11 1 0 1.288849 1.259458 1.188679 12 6 0 1.462039 -0.674176 0.253117 13 1 0 2.016978 -1.220407 -0.524369 14 1 0 1.313833 -1.222029 1.195198 15 1 0 -0.078374 -1.043845 -1.509685 16 1 0 -0.103804 1.050134 -1.506269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785841 3.8605717 2.4557022 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2181740010 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111660271866 A.U. after 13 cycles Convg = 0.6976D-08 -V/T = 1.0052 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 -0.000901771 -0.000539662 0.000602482 2 6 0.001395197 -0.000005616 -0.000513107 3 6 0.000173660 -0.000139913 0.000382480 4 6 -0.000224875 0.000991829 -0.000186718 5 1 -0.000058490 -0.000037824 0.000024521 6 1 -0.000151058 0.000033844 0.000039281 7 1 0.000092411 -0.000004415 0.000030418 8 1 -0.000027485 -0.000196410 0.000037738 9 6 -0.000810861 0.000435876 -0.000489818 10 1 0.000168384 0.000049595 0.000090289 11 1 0.000057988 -0.000036476 -0.000036435 12 6 0.000277357 -0.000488499 0.000124402 13 1 -0.000082215 0.000027061 -0.000102327 14 1 -0.000001198 -0.000052899 -0.000037818 15 1 0.000143651 -0.000018988 0.000111279 16 1 -0.000050695 -0.000017503 -0.000076667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395197 RMS 0.000369443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001388064 RMS 0.000188025 Search for a saddle point. Step number 41 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 22 23 27 28 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06128 0.00107 0.00629 0.00847 0.01130 Eigenvalues --- 0.01490 0.01782 0.01917 0.02082 0.02366 Eigenvalues --- 0.02665 0.02772 0.03018 0.03360 0.03744 Eigenvalues --- 0.04788 0.04966 0.06142 0.06728 0.06967 Eigenvalues --- 0.07238 0.07468 0.07850 0.08269 0.09753 Eigenvalues --- 0.10750 0.11369 0.15875 0.27641 0.27935 Eigenvalues --- 0.31353 0.32016 0.33122 0.33279 0.33641 Eigenvalues --- 0.34855 0.38010 0.39325 0.44632 0.53123 Eigenvalues --- 0.61484 0.97784 Eigenvectors required to have negative eigenvalues: R10 R5 D40 D43 R14 1 0.46894 0.46278 0.21404 -0.20435 0.19846 R15 D32 D41 D36 D42 1 0.19253 0.19097 -0.18531 0.16358 -0.16286 RFO step: Lambda0=1.851250302D-06 Lambda=-1.45182651D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341597 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61020 0.00139 0.00000 0.00178 0.00178 2.61198 R2 2.63880 0.00089 0.00000 0.00228 0.00227 2.64108 R3 2.08220 0.00007 0.00000 -0.00005 -0.00005 2.08215 R4 2.07624 0.00012 0.00000 0.00042 0.00042 2.07666 R5 3.99578 -0.00022 0.00000 0.00764 0.00764 4.00342 R6 4.53957 -0.00008 0.00000 -0.00124 -0.00124 4.53832 R7 2.08069 -0.00004 0.00000 -0.00068 -0.00068 2.08002 R8 2.61203 -0.00012 0.00000 -0.00066 -0.00066 2.61137 R9 2.07657 0.00001 0.00000 -0.00005 -0.00005 2.07652 R10 4.01012 -0.00009 0.00000 -0.00437 -0.00437 4.00574 R11 4.54122 -0.00016 0.00000 -0.00262 -0.00263 4.53860 R12 2.07991 0.00003 0.00000 0.00020 0.00020 2.08011 R13 2.08190 0.00016 0.00000 0.00045 0.00045 2.08234 R14 4.87745 -0.00010 0.00000 -0.00810 -0.00810 4.86935 R15 4.85712 0.00008 0.00000 0.00990 0.00990 4.86702 R16 2.07879 0.00007 0.00000 0.00036 0.00036 2.07914 R17 2.07810 0.00003 0.00000 -0.00027 -0.00026 2.07784 R18 2.61324 0.00061 0.00000 0.00024 0.00024 2.61348 R19 2.07939 -0.00003 0.00000 -0.00031 -0.00031 2.07909 R20 2.07838 0.00005 0.00000 -0.00047 -0.00046 2.07791 A1 2.11479 -0.00012 0.00000 -0.00004 -0.00003 2.11476 A2 2.08802 0.00008 0.00000 0.00012 0.00012 2.08814 A3 2.06665 0.00004 0.00000 -0.00003 -0.00003 2.06662 A4 2.09567 -0.00012 0.00000 -0.00193 -0.00194 2.09373 A5 1.73434 -0.00010 0.00000 -0.00027 -0.00028 1.73406 A6 1.56363 -0.00006 0.00000 0.00200 0.00200 1.56562 A7 2.11387 0.00009 0.00000 0.00267 0.00267 2.11654 A8 1.47935 0.00003 0.00000 -0.00104 -0.00104 1.47831 A9 2.00198 0.00005 0.00000 0.00078 0.00079 2.00277 A10 1.55655 -0.00005 0.00000 -0.00496 -0.00495 1.55160 A11 2.09372 -0.00002 0.00000 0.00113 0.00112 2.09484 A12 1.73315 0.00010 0.00000 0.00076 0.00075 1.73390 A13 1.56761 0.00000 0.00000 -0.00214 -0.00215 1.56546 A14 2.11666 0.00004 0.00000 -0.00043 -0.00043 2.11623 A15 1.47885 0.00003 0.00000 0.00010 0.00011 1.47895 A16 2.00303 -0.00004 0.00000 -0.00075 -0.00074 2.00228 A17 1.54896 -0.00003 0.00000 0.00167 0.00167 1.55064 A18 2.01215 0.00001 0.00000 0.00259 0.00259 2.01474 A19 2.11565 -0.00006 0.00000 -0.00091 -0.00090 2.11474 A20 2.06661 0.00002 0.00000 -0.00039 -0.00039 2.06622 A21 2.08740 0.00004 0.00000 0.00130 0.00130 2.08870 A22 1.57219 0.00007 0.00000 0.00192 0.00193 1.57412 A23 1.91779 0.00014 0.00000 0.00110 0.00110 1.91889 A24 1.38087 0.00002 0.00000 -0.00140 -0.00140 1.37947 A25 1.32641 0.00000 0.00000 0.00256 0.00256 1.32897 A26 2.34556 0.00016 0.00000 0.00241 0.00240 2.34796 A27 2.01226 0.00009 0.00000 -0.00027 -0.00028 2.01198 A28 2.09525 -0.00012 0.00000 -0.00056 -0.00056 2.09469 A29 2.09511 -0.00003 0.00000 -0.00077 -0.00077 2.09434 A30 1.91982 0.00003 0.00000 -0.00124 -0.00124 1.91858 A31 1.57569 -0.00009 0.00000 -0.00127 -0.00127 1.57442 A32 2.35043 0.00003 0.00000 -0.00252 -0.00253 2.34789 A33 1.37780 -0.00002 0.00000 0.00237 0.00237 1.38017 A34 1.33513 -0.00003 0.00000 -0.00584 -0.00584 1.32929 A35 2.09427 -0.00001 0.00000 -0.00044 -0.00044 2.09382 A36 2.09263 0.00004 0.00000 0.00204 0.00204 2.09467 A37 2.01077 -0.00003 0.00000 0.00139 0.00138 2.01215 A38 3.67750 0.00003 0.00000 0.00467 0.00467 3.68216 A39 2.09933 -0.00006 0.00000 -0.00452 -0.00453 2.09481 D1 2.95139 -0.00002 0.00000 0.00029 0.00028 2.95167 D2 1.04480 -0.00006 0.00000 -0.00077 -0.00077 1.04403 D3 1.49049 -0.00002 0.00000 0.00020 0.00019 1.49068 D4 -0.60884 0.00004 0.00000 0.00472 0.00471 -0.60412 D5 -0.01010 0.00001 0.00000 -0.00007 -0.00007 -0.01017 D6 -1.91669 -0.00003 0.00000 -0.00113 -0.00112 -1.91781 D7 -1.47100 0.00000 0.00000 -0.00016 -0.00017 -1.47116 D8 2.71286 0.00007 0.00000 0.00436 0.00436 2.71722 D9 0.00139 0.00004 0.00000 -0.00197 -0.00197 -0.00058 D10 -2.96347 0.00006 0.00000 -0.00214 -0.00213 -2.96560 D11 2.96503 0.00002 0.00000 -0.00160 -0.00161 2.96342 D12 0.00017 0.00004 0.00000 -0.00177 -0.00177 -0.00159 D13 -0.91068 0.00002 0.00000 0.00530 0.00530 -0.90537 D14 -3.04450 0.00006 0.00000 0.00663 0.00663 -3.03788 D15 1.20868 0.00009 0.00000 0.00708 0.00709 1.21577 D16 -0.92514 0.00013 0.00000 0.00841 0.00841 -0.91673 D17 -2.95156 0.00002 0.00000 0.00093 0.00094 -2.95062 D18 0.01123 0.00000 0.00000 0.00092 0.00093 0.01215 D19 -1.04134 0.00006 0.00000 -0.00112 -0.00112 -1.04246 D20 1.92145 0.00004 0.00000 -0.00113 -0.00113 1.92032 D21 -1.48880 0.00006 0.00000 -0.00027 -0.00026 -1.48906 D22 1.47399 0.00004 0.00000 -0.00028 -0.00027 1.47372 D23 0.60313 0.00009 0.00000 0.00124 0.00125 0.60438 D24 -2.71726 0.00008 0.00000 0.00124 0.00124 -2.71603 D25 3.03146 0.00009 0.00000 0.00666 0.00667 3.03813 D26 0.89854 0.00015 0.00000 0.00619 0.00619 0.90474 D27 0.91074 0.00004 0.00000 0.00674 0.00674 0.91748 D28 -1.22218 0.00011 0.00000 0.00627 0.00627 -1.21591 D29 0.00644 0.00013 0.00000 -0.00611 -0.00611 0.00033 D30 -0.03793 0.00005 0.00000 -0.00998 -0.00997 -0.04790 D31 1.79502 0.00003 0.00000 -0.00877 -0.00877 1.78625 D32 -1.79956 0.00003 0.00000 -0.00093 -0.00092 -1.80048 D33 0.05809 0.00005 0.00000 -0.00987 -0.00988 0.04821 D34 0.01372 -0.00003 0.00000 -0.01374 -0.01374 -0.00002 D35 1.84667 -0.00005 0.00000 -0.01252 -0.01253 1.83413 D36 -1.74791 -0.00005 0.00000 -0.00468 -0.00469 -1.75260 D37 -1.77686 0.00001 0.00000 -0.00900 -0.00900 -1.78586 D38 -1.82124 -0.00007 0.00000 -0.01286 -0.01285 -1.83409 D39 0.01171 -0.00009 0.00000 -0.01165 -0.01165 0.00006 D40 2.70032 -0.00009 0.00000 -0.00381 -0.00381 2.69652 D41 1.80477 0.00014 0.00000 -0.00480 -0.00481 1.79997 D42 1.76040 0.00006 0.00000 -0.00867 -0.00866 1.75174 D43 -2.68984 0.00004 0.00000 -0.00746 -0.00746 -2.69730 D44 -0.00123 0.00004 0.00000 0.00039 0.00039 -0.00084 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.012447 0.001800 NO RMS Displacement 0.003417 0.001200 NO Predicted change in Energy=-6.351444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211263 0.879991 0.111831 2 6 0 0.059496 0.556401 -0.325132 3 6 0 -0.918791 3.204085 -0.500452 4 6 0 -1.694729 2.188415 0.024827 5 1 0 -1.793139 0.143430 0.688823 6 1 0 -2.640178 2.432591 0.535466 7 1 0 -1.239449 4.250107 -0.398069 8 1 0 0.487393 -0.427641 -0.088072 9 6 0 0.713498 3.123563 0.849542 10 1 0 1.252636 3.870528 0.247969 11 1 0 0.087391 3.532912 1.655409 12 6 0 1.191383 1.828588 0.935219 13 1 0 2.110980 1.545730 0.401566 14 1 0 0.946020 1.208443 1.809462 15 1 0 0.508330 1.056121 -1.197121 16 1 0 -0.215928 3.016805 -1.326619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382200 0.000000 3 C 2.421124 2.828076 0.000000 4 C 1.397599 2.421415 1.381877 0.000000 5 H 1.101827 2.151955 3.398009 2.152333 0.000000 6 H 2.152168 3.398375 2.152092 1.101928 2.445659 7 H 3.408589 3.916126 1.098848 2.153299 4.284006 8 H 2.152974 1.098923 3.916228 3.408541 2.475988 9 C 3.046726 2.897913 2.119749 2.711866 3.897468 10 H 3.877195 3.568678 2.391521 3.400920 4.833462 11 H 3.332736 3.575324 2.401721 2.764493 3.994906 12 C 2.711183 2.118517 2.899306 3.047611 3.436254 13 H 3.400656 2.390701 3.569775 3.877938 4.158258 14 H 2.764725 2.401578 3.577123 3.334490 3.145326 15 H 2.168267 1.100698 2.671287 2.762014 3.112323 16 H 2.761486 2.670660 1.100746 2.167831 3.847842 6 7 8 9 10 6 H 0.000000 7 H 2.477276 0.000000 8 H 4.283856 4.995940 0.000000 9 C 3.438492 2.576750 3.679849 0.000000 10 H 4.159846 2.602294 4.378672 1.100235 0.000000 11 H 3.147160 2.547871 4.345769 1.099544 1.858136 12 C 3.899420 3.681081 2.575518 1.382995 2.155361 13 H 4.835075 4.379321 2.601917 2.154808 2.482948 14 H 3.997801 4.347550 2.547105 2.154808 3.101446 15 H 3.848328 3.727569 1.852560 2.916375 3.250102 16 H 3.112178 1.852251 3.727314 2.368735 2.316214 11 12 13 14 15 11 H 0.000000 12 C 2.154575 0.000000 13 H 3.100956 1.100206 0.000000 14 H 2.482767 1.099584 1.858243 0.000000 15 H 3.801133 2.368574 2.316032 3.042091 0.000000 16 H 3.041522 2.916898 3.250414 3.802013 2.094183 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 -1.251448 -0.705052 0.286669 2 6 0 -0.375923 -1.415628 -0.512714 3 6 0 -0.391176 1.412406 -0.512172 4 6 0 -1.259118 0.692526 0.286598 5 1 0 -1.835833 -1.232425 1.057638 6 1 0 -1.850664 1.213189 1.056812 7 1 0 -0.284666 2.496845 -0.370345 8 1 0 -0.258990 -2.499028 -0.370577 9 6 0 1.452524 0.698477 0.252295 10 1 0 1.994879 1.251674 -0.528950 11 1 0 1.293419 1.247310 1.191691 12 6 0 1.459438 -0.684500 0.252149 13 1 0 2.007597 -1.231242 -0.529546 14 1 0 1.306646 -1.235422 1.191418 15 1 0 -0.083578 -1.047215 -1.507874 16 1 0 -0.094600 1.046940 -1.507219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767570 3.8578674 2.4541727 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986136802 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655059835 A.U. after 12 cycles Convg = 0.3736D-08 -V/T = 1.0052 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 0.000254000 0.000142322 -0.000126596 2 6 -0.000266699 -0.000001949 0.000213855 3 6 0.000061125 0.000014959 0.000025173 4 6 0.000034983 -0.000186682 0.000038688 5 1 -0.000014559 0.000006483 -0.000047058 6 1 0.000082095 0.000020713 -0.000021523 7 1 -0.000049811 0.000002778 0.000015129 8 1 0.000014051 0.000009940 -0.000024821 9 6 -0.000070729 -0.000034113 -0.000027988 10 1 -0.000005344 -0.000050176 0.000001593 11 1 -0.000009029 0.000043948 0.000066679 12 6 -0.000029795 0.000072472 -0.000111590 13 1 0.000023214 -0.000026380 0.000005497 14 1 0.000002690 -0.000002596 0.000040679 15 1 -0.000030401 0.000009076 -0.000033592 16 1 0.000004208 -0.000020795 -0.000014126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266699 RMS 0.000080858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000305726 RMS 0.000042028 Search for a saddle point. Step number 42 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 22 23 27 28 32 33 34 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06006 -0.00004 0.00617 0.00876 0.01122 Eigenvalues --- 0.01469 0.01662 0.01929 0.02052 0.02367 Eigenvalues --- 0.02651 0.02770 0.03030 0.03370 0.03718 Eigenvalues --- 0.04798 0.04982 0.06129 0.06718 0.06982 Eigenvalues --- 0.07236 0.07487 0.07784 0.08271 0.09738 Eigenvalues --- 0.10777 0.11391 0.15876 0.27646 0.27945 Eigenvalues --- 0.31362 0.32024 0.33123 0.33281 0.33646 Eigenvalues --- 0.34853 0.38024 0.39369 0.44645 0.53546 Eigenvalues --- 0.61779 0.97824 Eigenvectors required to have negative eigenvalues: R10 R5 D40 R14 D43 1 -0.47258 -0.46177 -0.21411 -0.20473 0.20075 R15 D32 D41 D36 D42 1 -0.19222 -0.18782 0.18039 -0.16147 0.15496 RFO step: Lambda0=6.566626854D-08 Lambda=-4.90850100D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.07255278 RMS(Int)= 0.02147981 Iteration 2 RMS(Cart)= 0.01340322 RMS(Int)= 0.00287175 Iteration 3 RMS(Cart)= 0.00022438 RMS(Int)= 0.00286309 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00286309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 -0.00031 0.00000 -0.01586 -0.01514 2.59684 R2 2.64108 -0.00017 0.00000 -0.00711 -0.00504 2.63604 R3 2.08215 -0.00002 0.00000 0.00115 0.00115 2.08330 R4 2.07666 0.00000 0.00000 -0.00169 0.00154 2.07820 R5 4.00342 -0.00002 0.00000 0.07338 0.06966 4.07307 R6 4.53832 0.00000 0.00000 -0.02997 -0.03048 4.50785 R7 2.08002 0.00002 0.00000 0.00212 0.00212 2.08214 R8 2.61137 -0.00004 0.00000 -0.00093 0.00054 2.61191 R9 2.07652 0.00002 0.00000 -0.00008 0.00226 2.07879 R10 4.00574 -0.00008 0.00000 -0.04957 -0.05214 3.95360 R11 4.53860 0.00002 0.00000 0.08151 0.08144 4.62004 R12 2.08011 0.00002 0.00000 0.00172 0.00172 2.08183 R13 2.08234 -0.00008 0.00000 -0.00428 -0.00428 2.07806 R14 4.86935 0.00000 0.00000 -0.04139 -0.04096 4.82839 R15 4.86702 -0.00001 0.00000 0.08100 0.08073 4.94775 R16 2.07914 -0.00004 0.00000 0.00020 0.00020 2.07934 R17 2.07784 0.00005 0.00000 0.00266 0.00442 2.08225 R18 2.61348 -0.00005 0.00000 -0.00102 -0.00305 2.61043 R19 2.07909 0.00002 0.00000 -0.00159 -0.00159 2.07750 R20 2.07791 0.00003 0.00000 0.00109 0.00400 2.08191 A1 2.11476 0.00005 0.00000 0.01085 0.01037 2.12513 A2 2.08814 -0.00001 0.00000 -0.00113 -0.00085 2.08728 A3 2.06662 -0.00003 0.00000 -0.00732 -0.00759 2.05902 A4 2.09373 0.00004 0.00000 0.01173 0.01140 2.10514 A5 1.73406 0.00000 0.00000 0.00786 0.00270 1.73677 A6 1.56562 0.00001 0.00000 0.07467 0.07327 1.63890 A7 2.11654 -0.00003 0.00000 -0.00411 -0.00368 2.11286 A8 1.47831 0.00001 0.00000 -0.04550 -0.04372 1.43459 A9 2.00277 -0.00001 0.00000 -0.00370 -0.00320 1.99956 A10 1.55160 0.00000 0.00000 -0.02947 -0.02651 1.52509 A11 2.09484 -0.00003 0.00000 -0.00624 -0.00496 2.08988 A12 1.73390 -0.00003 0.00000 -0.01749 -0.02269 1.71121 A13 1.56546 -0.00001 0.00000 -0.07167 -0.07283 1.49263 A14 2.11623 -0.00002 0.00000 -0.00343 -0.00347 2.11277 A15 1.47895 0.00000 0.00000 0.05318 0.05441 1.53336 A16 2.00228 0.00005 0.00000 0.00528 0.00480 2.00708 A17 1.55064 0.00002 0.00000 0.02873 0.03109 1.58172 A18 2.01474 0.00002 0.00000 0.03452 0.03133 2.04607 A19 2.11474 0.00004 0.00000 0.00407 0.00391 2.11865 A20 2.06622 0.00002 0.00000 0.00156 0.00110 2.06732 A21 2.08870 -0.00006 0.00000 -0.00877 -0.00875 2.07994 A22 1.57412 -0.00002 0.00000 -0.03000 -0.02814 1.54599 A23 1.91889 -0.00002 0.00000 -0.01499 -0.02203 1.89686 A24 1.37947 0.00002 0.00000 -0.07524 -0.07302 1.30645 A25 1.32897 0.00000 0.00000 0.10504 0.10705 1.43602 A26 2.34796 -0.00002 0.00000 -0.00426 -0.01760 2.33036 A27 2.01198 -0.00001 0.00000 0.00496 0.00313 2.01511 A28 2.09469 0.00000 0.00000 -0.01718 -0.01747 2.07722 A29 2.09434 0.00001 0.00000 0.00359 0.00632 2.10066 A30 1.91858 0.00000 0.00000 0.01783 0.01096 1.92954 A31 1.57442 0.00000 0.00000 0.00866 0.01125 1.58566 A32 2.34789 0.00000 0.00000 0.00155 -0.01174 2.33616 A33 1.38017 -0.00001 0.00000 0.06780 0.07097 1.45114 A34 1.32929 0.00001 0.00000 -0.09318 -0.09072 1.23857 A35 2.09382 0.00002 0.00000 0.00697 0.00784 2.10166 A36 2.09467 -0.00001 0.00000 -0.00138 0.00109 2.09576 A37 2.01215 -0.00001 0.00000 0.00499 0.00222 2.01437 A38 3.68216 -0.00002 0.00000 0.07056 0.06960 3.75176 A39 2.09481 0.00001 0.00000 -0.00016 -0.00405 2.09076 D1 2.95167 0.00002 0.00000 -0.01153 -0.01556 2.93611 D2 1.04403 -0.00001 0.00000 -0.03232 -0.03380 1.01023 D3 1.49068 0.00000 0.00000 -0.00145 -0.00731 1.48337 D4 -0.60412 -0.00001 0.00000 -0.00130 -0.00326 -0.60739 D5 -0.01017 0.00000 0.00000 -0.02639 -0.02783 -0.03800 D6 -1.91781 -0.00002 0.00000 -0.04719 -0.04607 -1.96388 D7 -1.47116 -0.00001 0.00000 -0.01632 -0.01957 -1.49074 D8 2.71722 -0.00002 0.00000 -0.01616 -0.01553 2.70169 D9 -0.00058 0.00000 0.00000 -0.03601 -0.03619 -0.03677 D10 -2.96560 -0.00001 0.00000 -0.01480 -0.01248 -2.97808 D11 2.96342 0.00001 0.00000 -0.02073 -0.02348 2.93995 D12 -0.00159 0.00001 0.00000 0.00048 0.00023 -0.00136 D13 -0.90537 0.00004 0.00000 0.18210 0.18255 -0.72282 D14 -3.03788 0.00001 0.00000 0.16663 0.16628 -2.87160 D15 1.21577 0.00000 0.00000 0.17319 0.17435 1.39013 D16 -0.91673 -0.00002 0.00000 0.15773 0.15808 -0.75865 D17 -2.95062 -0.00002 0.00000 -0.01693 -0.01319 -2.96381 D18 0.01215 -0.00001 0.00000 -0.03736 -0.03607 -0.02391 D19 -1.04246 -0.00001 0.00000 -0.02831 -0.02632 -1.06877 D20 1.92032 0.00000 0.00000 -0.04874 -0.04920 1.87112 D21 -1.48906 -0.00003 0.00000 0.00332 0.00795 -1.48111 D22 1.47372 -0.00002 0.00000 -0.01711 -0.01493 1.45879 D23 0.60438 -0.00001 0.00000 -0.00575 -0.00422 0.60017 D24 -2.71603 0.00000 0.00000 -0.02618 -0.02710 -2.74312 D25 3.03813 -0.00005 0.00000 0.13378 0.13400 -3.11106 D26 0.90474 -0.00003 0.00000 0.16892 0.16861 1.07334 D27 0.91748 -0.00003 0.00000 0.13343 0.13404 1.05152 D28 -1.21591 -0.00001 0.00000 0.16856 0.16864 -1.04727 D29 0.00033 -0.00004 0.00000 -0.20580 -0.20650 -0.20617 D30 -0.04790 -0.00003 0.00000 -0.30066 -0.29863 -0.34653 D31 1.78625 -0.00003 0.00000 -0.17952 -0.18076 1.60550 D32 -1.80048 -0.00003 0.00000 -0.15130 -0.15061 -1.95110 D33 0.04821 0.00000 0.00000 -0.29725 -0.29771 -0.24950 D34 -0.00002 0.00001 0.00000 -0.39211 -0.38984 -0.38986 D35 1.83413 0.00001 0.00000 -0.27097 -0.27196 1.56217 D36 -1.75260 0.00000 0.00000 -0.24275 -0.24182 -1.99442 D37 -1.78586 -0.00001 0.00000 -0.14946 -0.14938 -1.93524 D38 -1.83409 0.00000 0.00000 -0.24432 -0.24151 -2.07560 D39 0.00006 0.00001 0.00000 -0.12317 -0.12363 -0.12357 D40 2.69652 0.00000 0.00000 -0.09496 -0.09349 2.60303 D41 1.79997 0.00000 0.00000 -0.12862 -0.13019 1.66978 D42 1.75174 0.00001 0.00000 -0.22349 -0.22232 1.52942 D43 -2.69730 0.00002 0.00000 -0.10234 -0.10444 -2.80174 D44 -0.00084 0.00001 0.00000 -0.07413 -0.07430 -0.07514 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.294474 0.001800 NO RMS Displacement 0.081812 0.001200 NO Predicted change in Energy=-1.937581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223411 0.892373 0.127841 2 6 0 0.027729 0.513610 -0.295923 3 6 0 -0.868329 3.197238 -0.524971 4 6 0 -1.676294 2.205358 -0.001772 5 1 0 -1.831553 0.192048 0.723718 6 1 0 -2.617679 2.485988 0.492492 7 1 0 -1.184859 4.248863 -0.461762 8 1 0 0.440941 -0.466404 -0.016186 9 6 0 0.653612 3.121678 0.908594 10 1 0 1.153609 3.948069 0.381497 11 1 0 0.004571 3.419069 1.747907 12 6 0 1.226266 1.864906 0.880156 13 1 0 2.101904 1.666481 0.245737 14 1 0 1.094062 1.178502 1.731693 15 1 0 0.486051 0.965657 -1.190127 16 1 0 -0.142970 2.976636 -1.324244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374186 0.000000 3 C 2.421704 2.838528 0.000000 4 C 1.394931 2.419138 1.382162 0.000000 5 H 1.102434 2.144761 3.393846 2.145660 0.000000 6 H 2.148619 3.392647 2.145072 1.099662 2.435902 7 H 3.408100 3.930648 1.100047 2.151514 4.275667 8 H 2.153389 1.099738 3.923687 3.408988 2.478961 9 C 3.017050 2.940172 2.092157 2.663995 3.846161 10 H 3.879671 3.677229 2.339586 3.345488 4.809990 11 H 3.242954 3.552390 2.444818 2.712891 3.851491 12 C 2.740933 2.155378 2.852511 3.052631 3.489010 13 H 3.416264 2.434073 3.429212 3.824452 4.227825 14 H 2.832824 2.385451 3.608158 3.425522 3.247819 15 H 2.159785 1.101820 2.693832 2.761301 3.103637 16 H 2.760445 2.674524 1.101658 2.166769 3.846998 6 7 8 9 10 6 H 0.000000 7 H 2.464001 0.000000 8 H 4.281416 5.007545 0.000000 9 C 3.358360 2.555073 3.711439 0.000000 10 H 4.046308 2.503997 4.489278 1.100341 0.000000 11 H 3.053342 2.643093 4.289446 1.101881 1.862043 12 C 3.913047 3.646577 2.618238 1.381382 2.143247 13 H 4.796555 4.239348 2.715989 2.157436 2.474538 14 H 4.125792 4.408157 2.487441 2.155788 3.081733 15 H 3.843924 3.755250 1.852288 3.013492 3.436629 16 H 3.108931 1.856872 3.729140 2.375110 2.352521 11 12 13 14 15 11 H 0.000000 12 C 2.158925 0.000000 13 H 3.118796 1.099364 0.000000 14 H 2.491465 1.101701 1.860627 0.000000 15 H 3.857862 2.375424 2.272409 2.991992 0.000000 16 H 3.107351 2.823142 3.036578 3.755301 2.111324 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 -1.352595 -0.464706 0.311614 2 6 0 -0.655440 -1.356511 -0.467518 3 6 0 -0.114493 1.428698 -0.552549 4 6 0 -1.105034 0.907037 0.258048 5 1 0 -2.013473 -0.840104 1.110160 6 1 0 -1.578263 1.554528 1.010422 7 1 0 0.172219 2.485980 -0.452286 8 1 0 -0.723404 -2.437756 -0.278536 9 6 0 1.520024 0.457561 0.320589 10 1 0 2.176975 0.987146 -0.385601 11 1 0 1.397607 0.937715 1.304768 12 6 0 1.349472 -0.906343 0.183122 13 1 0 1.767587 -1.434795 -0.685509 14 1 0 1.159702 -1.531264 1.070368 15 1 0 -0.330895 -1.088990 -1.485904 16 1 0 0.120346 0.973126 -1.527718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3716906 3.8710456 2.4620883 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2656323153 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112452316496 A.U. after 15 cycles Convg = 0.1709D-08 -V/T = 1.0053 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 -0.004600441 -0.003605286 0.002178970 2 6 0.005842197 -0.001056322 -0.004183905 3 6 -0.002166994 -0.000232510 -0.000788976 4 6 -0.000469411 0.004216594 -0.000091382 5 1 0.000028842 -0.000197037 0.000570038 6 1 -0.001937693 -0.000080896 0.000354457 7 1 0.000429086 -0.000443129 -0.000244401 8 1 -0.000477988 0.000873736 0.000156783 9 6 0.004015715 0.000495426 -0.000636114 10 1 -0.000312650 0.001650370 -0.000061878 11 1 0.000745004 -0.000743625 -0.001734706 12 6 -0.001350968 -0.002476959 0.004191443 13 1 0.000025408 0.000434054 0.000449904 14 1 -0.000111121 0.000539614 -0.001505254 15 1 0.000390315 0.000061667 0.000890584 16 1 -0.000049303 0.000564301 0.000454438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005842197 RMS 0.001906326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005827252 RMS 0.000916824 Search for a saddle point. Step number 43 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 24 25 26 35 36 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06396 0.00110 0.00644 0.00768 0.01067 Eigenvalues --- 0.01412 0.01662 0.01824 0.02052 0.02411 Eigenvalues --- 0.02579 0.02774 0.03121 0.03384 0.03775 Eigenvalues --- 0.04767 0.04967 0.06155 0.06671 0.06991 Eigenvalues --- 0.07268 0.07462 0.07733 0.08188 0.09684 Eigenvalues --- 0.10610 0.11376 0.15858 0.27602 0.27912 Eigenvalues --- 0.31343 0.32013 0.33097 0.33285 0.33486 Eigenvalues --- 0.34715 0.37978 0.39331 0.44710 0.53628 Eigenvalues --- 0.61911 0.97602 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D40 1 -0.46568 -0.46554 -0.21947 -0.21046 -0.20828 D43 D32 D41 D36 D24 1 0.19589 -0.18092 0.16594 -0.15173 0.14638 RFO step: Lambda0=3.720434954D-05 Lambda=-1.09165451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04268215 RMS(Int)= 0.00151571 Iteration 2 RMS(Cart)= 0.00140669 RMS(Int)= 0.00081864 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00081864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59684 0.00583 0.00000 0.01425 0.01447 2.61130 R2 2.63604 0.00402 0.00000 0.00470 0.00524 2.64128 R3 2.08330 0.00042 0.00000 -0.00092 -0.00092 2.08238 R4 2.07820 -0.00075 0.00000 -0.00281 -0.00195 2.07626 R5 4.07307 0.00054 0.00000 -0.05491 -0.05591 4.01717 R6 4.50785 -0.00017 0.00000 0.00498 0.00468 4.51253 R7 2.08214 -0.00054 0.00000 -0.00239 -0.00239 2.07974 R8 2.61191 0.00089 0.00000 -0.00035 -0.00002 2.61189 R9 2.07879 -0.00084 0.00000 -0.00367 -0.00307 2.07571 R10 3.95360 0.00212 0.00000 0.04122 0.04059 3.99419 R11 4.62004 -0.00052 0.00000 -0.04759 -0.04759 4.57244 R12 2.08183 -0.00048 0.00000 -0.00138 -0.00138 2.08045 R13 2.07806 0.00180 0.00000 0.00447 0.00447 2.08253 R14 4.82839 0.00037 0.00000 0.03484 0.03497 4.86336 R15 4.94775 -0.00010 0.00000 -0.06738 -0.06741 4.88034 R16 2.07934 0.00113 0.00000 0.00046 0.00046 2.07980 R17 2.08225 -0.00130 0.00000 -0.00458 -0.00413 2.07813 R18 2.61043 0.00084 0.00000 0.00433 0.00379 2.61422 R19 2.07750 -0.00032 0.00000 0.00112 0.00112 2.07862 R20 2.08191 -0.00123 0.00000 -0.00564 -0.00471 2.07720 A1 2.12513 -0.00091 0.00000 -0.00879 -0.00889 2.11623 A2 2.08728 0.00029 0.00000 -0.00076 -0.00068 2.08660 A3 2.05902 0.00055 0.00000 0.00828 0.00816 2.06718 A4 2.10514 -0.00100 0.00000 -0.01459 -0.01496 2.09018 A5 1.73677 0.00014 0.00000 0.00976 0.00837 1.74514 A6 1.63890 -0.00006 0.00000 -0.03077 -0.03116 1.60774 A7 2.11286 0.00068 0.00000 0.00583 0.00585 2.11872 A8 1.43459 -0.00004 0.00000 0.01544 0.01587 1.45046 A9 1.99956 0.00046 0.00000 0.00360 0.00400 2.00356 A10 1.52509 -0.00026 0.00000 0.01502 0.01585 1.54094 A11 2.08988 0.00063 0.00000 0.00502 0.00541 2.09529 A12 1.71121 0.00068 0.00000 0.01345 0.01206 1.72327 A13 1.49263 0.00031 0.00000 0.03412 0.03381 1.52644 A14 2.11277 0.00051 0.00000 0.00171 0.00174 2.11451 A15 1.53336 0.00020 0.00000 -0.02326 -0.02299 1.51037 A16 2.00708 -0.00100 0.00000 -0.00399 -0.00423 2.00286 A17 1.58172 -0.00047 0.00000 -0.02148 -0.02089 1.56083 A18 2.04607 -0.00067 0.00000 -0.01780 -0.01858 2.02749 A19 2.11865 -0.00084 0.00000 -0.00543 -0.00548 2.11317 A20 2.06732 -0.00014 0.00000 -0.00118 -0.00133 2.06599 A21 2.07994 0.00098 0.00000 0.00992 0.00986 2.08980 A22 1.54599 0.00028 0.00000 0.01748 0.01776 1.56375 A23 1.89686 0.00047 0.00000 0.01631 0.01412 1.91098 A24 1.30645 -0.00034 0.00000 0.03563 0.03579 1.34224 A25 1.43602 -0.00018 0.00000 -0.06006 -0.05945 1.37657 A26 2.33036 0.00026 0.00000 0.01532 0.01163 2.34199 A27 2.01511 -0.00015 0.00000 -0.00532 -0.00568 2.00943 A28 2.07722 0.00057 0.00000 0.01860 0.01822 2.09544 A29 2.10066 -0.00032 0.00000 -0.00775 -0.00696 2.09370 A30 1.92954 0.00021 0.00000 -0.00461 -0.00670 1.92284 A31 1.58566 -0.00010 0.00000 0.00067 0.00158 1.58725 A32 2.33616 0.00007 0.00000 0.01255 0.00897 2.34513 A33 1.45114 0.00020 0.00000 -0.02959 -0.02861 1.42253 A34 1.23857 -0.00012 0.00000 0.04626 0.04683 1.28540 A35 2.10166 -0.00052 0.00000 -0.00994 -0.00958 2.09208 A36 2.09576 0.00039 0.00000 -0.00062 -0.00006 2.09570 A37 2.01437 0.00012 0.00000 0.00094 -0.00006 2.01430 A38 3.75176 0.00062 0.00000 -0.02494 -0.02531 3.72645 A39 2.09076 -0.00043 0.00000 0.01446 0.01325 2.10401 D1 2.93611 -0.00051 0.00000 0.00824 0.00709 2.94320 D2 1.01023 -0.00009 0.00000 0.01878 0.01851 1.02874 D3 1.48337 -0.00042 0.00000 0.00836 0.00654 1.48992 D4 -0.60739 0.00001 0.00000 -0.00610 -0.00671 -0.61409 D5 -0.03800 -0.00007 0.00000 0.01642 0.01597 -0.02203 D6 -1.96388 0.00035 0.00000 0.02695 0.02739 -1.93649 D7 -1.49074 0.00001 0.00000 0.01654 0.01543 -1.47531 D8 2.70169 0.00045 0.00000 0.00207 0.00218 2.70387 D9 -0.03677 0.00046 0.00000 0.02759 0.02743 -0.00934 D10 -2.97808 0.00035 0.00000 0.00745 0.00806 -2.97002 D11 2.93995 0.00001 0.00000 0.01874 0.01785 2.95780 D12 -0.00136 -0.00010 0.00000 -0.00139 -0.00152 -0.00288 D13 -0.72282 -0.00099 0.00000 -0.09944 -0.09921 -0.82203 D14 -2.87160 -0.00043 0.00000 -0.08760 -0.08769 -2.95929 D15 1.39013 -0.00033 0.00000 -0.09053 -0.08993 1.30019 D16 -0.75865 0.00023 0.00000 -0.07870 -0.07841 -0.83706 D17 -2.96381 0.00035 0.00000 0.00232 0.00330 -2.96051 D18 -0.02391 0.00033 0.00000 0.02134 0.02164 -0.00227 D19 -1.06877 0.00025 0.00000 0.01253 0.01311 -1.05566 D20 1.87112 0.00023 0.00000 0.03154 0.03145 1.90258 D21 -1.48111 0.00069 0.00000 -0.00548 -0.00426 -1.48537 D22 1.45879 0.00066 0.00000 0.01354 0.01408 1.47287 D23 0.60017 0.00022 0.00000 -0.00424 -0.00384 0.59633 D24 -2.74312 0.00019 0.00000 0.01477 0.01451 -2.72862 D25 -3.11106 0.00119 0.00000 -0.05755 -0.05746 3.11466 D26 1.07334 0.00040 0.00000 -0.08676 -0.08675 0.98660 D27 1.05152 0.00068 0.00000 -0.05691 -0.05671 0.99481 D28 -1.04727 -0.00011 0.00000 -0.08613 -0.08599 -1.13326 D29 -0.20617 0.00109 0.00000 0.11119 0.11068 -0.09549 D30 -0.34653 0.00108 0.00000 0.15432 0.15498 -0.19155 D31 1.60550 0.00084 0.00000 0.10356 0.10308 1.70858 D32 -1.95110 0.00084 0.00000 0.07713 0.07719 -1.87390 D33 -0.24950 0.00045 0.00000 0.15557 0.15530 -0.09420 D34 -0.38986 0.00045 0.00000 0.19869 0.19960 -0.19026 D35 1.56217 0.00020 0.00000 0.14794 0.14770 1.70987 D36 -1.99442 0.00021 0.00000 0.12150 0.12181 -1.87261 D37 -1.93524 0.00022 0.00000 0.07177 0.07147 -1.86377 D38 -2.07560 0.00021 0.00000 0.11490 0.11577 -1.95983 D39 -0.12357 -0.00003 0.00000 0.06415 0.06387 -0.05970 D40 2.60303 -0.00003 0.00000 0.03771 0.03798 2.64100 D41 1.66978 0.00001 0.00000 0.05972 0.05909 1.72887 D42 1.52942 0.00000 0.00000 0.10285 0.10339 1.63281 D43 -2.80174 -0.00024 0.00000 0.05209 0.05150 -2.75024 D44 -0.07514 -0.00024 0.00000 0.02566 0.02560 -0.04954 Item Value Threshold Converged? Maximum Force 0.005827 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.153728 0.001800 NO RMS Displacement 0.042647 0.001200 NO Predicted change in Energy=-6.803802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221266 0.887370 0.120174 2 6 0 0.046428 0.543413 -0.308933 3 6 0 -0.899257 3.200696 -0.514700 4 6 0 -1.691674 2.199245 0.013996 5 1 0 -1.812687 0.163378 0.703568 6 1 0 -2.637942 2.458499 0.515823 7 1 0 -1.213753 4.250194 -0.436134 8 1 0 0.462508 -0.439425 -0.048041 9 6 0 0.690071 3.120547 0.876366 10 1 0 1.209127 3.913800 0.317247 11 1 0 0.046335 3.471482 1.695990 12 6 0 1.211917 1.839746 0.907685 13 1 0 2.115409 1.602016 0.327086 14 1 0 1.022282 1.188672 1.772787 15 1 0 0.501014 1.017403 -1.192054 16 1 0 -0.184859 2.993032 -1.326211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381841 0.000000 3 C 2.420379 2.828040 0.000000 4 C 1.397703 2.422201 1.382154 0.000000 5 H 1.101949 2.150789 3.397622 2.152884 0.000000 6 H 2.152198 3.399061 2.153105 1.102028 2.446195 7 H 3.408536 3.917200 1.098419 2.153466 4.284823 8 H 2.150296 1.098708 3.914417 3.406894 2.470790 9 C 3.035147 2.908750 2.113635 2.695401 3.877951 10 H 3.886505 3.619872 2.376118 3.383239 4.831797 11 H 3.281409 3.548704 2.419633 2.732831 3.922298 12 C 2.729024 2.125795 2.886594 3.059209 3.464117 13 H 3.418616 2.409532 3.514626 3.866341 4.200162 14 H 2.802752 2.387929 3.601826 3.388239 3.198673 15 H 2.169124 1.100553 2.680734 2.767523 3.110619 16 H 2.756807 2.662514 1.100926 2.167197 3.844056 6 7 8 9 10 6 H 0.000000 7 H 2.478852 0.000000 8 H 4.281202 4.995297 0.000000 9 C 3.412326 2.573578 3.685067 0.000000 10 H 4.117921 2.559510 4.431867 1.100583 0.000000 11 H 3.102301 2.596184 4.302330 1.099698 1.857057 12 C 3.918906 3.674233 2.582566 1.383386 2.156461 13 H 4.833584 4.321883 2.653354 2.153889 2.483101 14 H 4.073041 4.387722 2.505886 2.155476 3.095129 15 H 3.853134 3.736680 1.852726 2.955896 3.341935 16 H 3.113909 1.852381 3.719484 2.373417 2.343495 11 12 13 14 15 11 H 0.000000 12 C 2.154662 0.000000 13 H 3.106424 1.099959 0.000000 14 H 2.483867 1.099208 1.858986 0.000000 15 H 3.817072 2.364432 2.292560 3.015184 0.000000 16 H 3.068561 2.875995 3.155876 3.783741 2.095598 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 -1.267209 -0.674402 0.296860 2 6 0 -0.411710 -1.418191 -0.493320 3 6 0 -0.354816 1.409028 -0.530844 4 6 0 -1.243672 0.722934 0.275108 5 1 0 -1.862728 -1.177187 1.075870 6 1 0 -1.824177 1.268390 1.036657 7 1 0 -0.230145 2.493976 -0.413072 8 1 0 -0.316279 -2.499812 -0.325544 9 6 0 1.451287 0.675329 0.285936 10 1 0 2.015695 1.266837 -0.450844 11 1 0 1.269617 1.177259 1.247392 12 6 0 1.460511 -0.706397 0.218816 13 1 0 1.986330 -1.211307 -0.604889 14 1 0 1.332951 -1.303167 1.133066 15 1 0 -0.120490 -1.079685 -1.499214 16 1 0 -0.057126 1.014897 -1.514755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774875 3.8560098 2.4542984 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1938240610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111797679266 A.U. after 15 cycles Convg = 0.2755D-08 -V/T = 1.0052 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 0.000184840 0.000262431 -0.000045285 2 6 -0.000039520 0.000090285 -0.000103892 3 6 -0.000133608 -0.000282450 0.000315732 4 6 0.000016431 -0.000550729 0.000204201 5 1 -0.000020291 0.000173645 0.000098218 6 1 0.000092185 0.000036351 -0.000279665 7 1 -0.000074476 0.000277422 0.000176843 8 1 0.000332742 -0.000126492 -0.000155846 9 6 0.000735840 0.000000991 -0.000580728 10 1 -0.000132710 -0.000234122 -0.000303232 11 1 0.000053546 -0.000016796 -0.000013612 12 6 -0.000854824 0.000386217 0.000295278 13 1 0.000119741 -0.000105719 0.000254960 14 1 -0.000177928 -0.000193026 0.000107092 15 1 -0.000139873 0.000113547 -0.000023548 16 1 0.000037903 0.000168443 0.000053484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854824 RMS 0.000262650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000422134 RMS 0.000106160 Search for a saddle point. Step number 44 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 23 24 26 27 28 32 33 34 35 36 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06318 0.00099 0.00555 0.00881 0.01051 Eigenvalues --- 0.01454 0.01623 0.01790 0.02083 0.02423 Eigenvalues --- 0.02576 0.02760 0.03154 0.03441 0.03737 Eigenvalues --- 0.04776 0.05007 0.06173 0.06715 0.07031 Eigenvalues --- 0.07276 0.07478 0.07775 0.08242 0.09715 Eigenvalues --- 0.10647 0.11402 0.15879 0.27638 0.27965 Eigenvalues --- 0.31365 0.32030 0.33120 0.33288 0.33597 Eigenvalues --- 0.34821 0.38007 0.39396 0.44819 0.53982 Eigenvalues --- 0.62180 0.97705 Eigenvectors required to have negative eigenvalues: R10 R5 R14 D40 D43 1 -0.47717 -0.45125 -0.22120 -0.20634 0.20460 R15 D41 D32 D42 D36 1 -0.20168 0.17435 -0.17198 0.14903 -0.14488 RFO step: Lambda0=1.645828117D-07 Lambda=-2.63795506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03532867 RMS(Int)= 0.00104232 Iteration 2 RMS(Cart)= 0.00102778 RMS(Int)= 0.00050273 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00050273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00012 0.00000 0.00019 0.00031 2.61161 R2 2.64128 -0.00035 0.00000 -0.00199 -0.00165 2.63962 R3 2.08238 -0.00005 0.00000 -0.00037 -0.00037 2.08201 R4 2.07626 0.00022 0.00000 -0.00007 0.00044 2.07670 R5 4.01717 -0.00008 0.00000 -0.00608 -0.00670 4.01047 R6 4.51253 -0.00001 0.00000 0.02301 0.02295 4.53548 R7 2.07974 0.00001 0.00000 0.00044 0.00044 2.08018 R8 2.61189 0.00001 0.00000 -0.00117 -0.00094 2.61096 R9 2.07571 0.00028 0.00000 0.00083 0.00127 2.07698 R10 3.99419 -0.00015 0.00000 0.00961 0.00908 4.00327 R11 4.57244 -0.00013 0.00000 -0.02713 -0.02710 4.54534 R12 2.08045 -0.00005 0.00000 -0.00032 -0.00032 2.08012 R13 2.08253 -0.00020 0.00000 -0.00113 -0.00113 2.08140 R14 4.86336 0.00000 0.00000 0.00530 0.00532 4.86868 R15 4.88034 -0.00002 0.00000 -0.00583 -0.00580 4.87455 R16 2.07980 -0.00008 0.00000 -0.00094 -0.00094 2.07886 R17 2.07813 0.00004 0.00000 -0.00052 -0.00016 2.07797 R18 2.61422 -0.00042 0.00000 -0.00119 -0.00152 2.61270 R19 2.07862 -0.00001 0.00000 0.00002 0.00002 2.07864 R20 2.07720 0.00019 0.00000 0.00158 0.00196 2.07916 A1 2.11623 0.00004 0.00000 0.00076 0.00068 2.11692 A2 2.08660 0.00013 0.00000 0.00371 0.00376 2.09037 A3 2.06718 -0.00017 0.00000 -0.00442 -0.00447 2.06271 A4 2.09018 0.00017 0.00000 0.00818 0.00815 2.09833 A5 1.74514 -0.00006 0.00000 -0.01379 -0.01463 1.73051 A6 1.60774 -0.00008 0.00000 -0.04180 -0.04194 1.56580 A7 2.11872 -0.00006 0.00000 -0.00586 -0.00581 2.11290 A8 1.45046 -0.00002 0.00000 0.02596 0.02640 1.47686 A9 2.00356 -0.00008 0.00000 -0.00070 -0.00057 2.00299 A10 1.54094 0.00003 0.00000 0.00981 0.01016 1.55110 A11 2.09529 0.00007 0.00000 0.00138 0.00166 2.09696 A12 1.72327 0.00000 0.00000 0.00908 0.00811 1.73138 A13 1.52644 0.00001 0.00000 0.03357 0.03326 1.55970 A14 2.11451 0.00002 0.00000 0.00137 0.00141 2.11592 A15 1.51037 -0.00002 0.00000 -0.02678 -0.02644 1.48393 A16 2.00286 -0.00006 0.00000 -0.00167 -0.00185 2.00101 A17 1.56083 -0.00007 0.00000 -0.01033 -0.00987 1.55096 A18 2.02749 -0.00005 0.00000 -0.01158 -0.01221 2.01528 A19 2.11317 0.00002 0.00000 0.00289 0.00292 2.11609 A20 2.06599 0.00011 0.00000 0.00186 0.00177 2.06776 A21 2.08980 -0.00013 0.00000 -0.00435 -0.00437 2.08544 A22 1.56375 -0.00003 0.00000 0.00498 0.00536 1.56911 A23 1.91098 0.00003 0.00000 0.00685 0.00575 1.91673 A24 1.34224 -0.00004 0.00000 0.02927 0.02992 1.37217 A25 1.37657 -0.00004 0.00000 -0.03993 -0.03949 1.33708 A26 2.34199 0.00009 0.00000 0.00667 0.00442 2.34641 A27 2.00943 0.00008 0.00000 0.00651 0.00614 2.01557 A28 2.09544 -0.00001 0.00000 -0.00339 -0.00338 2.09206 A29 2.09370 -0.00006 0.00000 0.00044 0.00097 2.09467 A30 1.92284 0.00004 0.00000 0.00026 -0.00078 1.92206 A31 1.58725 -0.00001 0.00000 -0.01199 -0.01163 1.57562 A32 2.34513 0.00011 0.00000 0.00756 0.00509 2.35022 A33 1.42253 -0.00012 0.00000 -0.04076 -0.04002 1.38251 A34 1.28540 0.00001 0.00000 0.03735 0.03779 1.32319 A35 2.09208 0.00003 0.00000 0.00557 0.00582 2.09790 A36 2.09570 0.00001 0.00000 -0.00342 -0.00298 2.09272 A37 2.01430 -0.00005 0.00000 -0.00381 -0.00431 2.00999 A38 3.72645 -0.00014 0.00000 -0.04766 -0.04775 3.67870 A39 2.10401 0.00003 0.00000 -0.01022 -0.01073 2.09328 D1 2.94320 -0.00003 0.00000 0.00884 0.00803 2.95123 D2 1.02874 0.00000 0.00000 0.01506 0.01472 1.04345 D3 1.48992 0.00004 0.00000 0.00305 0.00222 1.49214 D4 -0.61409 0.00002 0.00000 0.01328 0.01294 -0.60115 D5 -0.02203 0.00000 0.00000 0.00898 0.00863 -0.01340 D6 -1.93649 0.00003 0.00000 0.01521 0.01531 -1.92118 D7 -1.47531 0.00007 0.00000 0.00320 0.00281 -1.47250 D8 2.70387 0.00004 0.00000 0.01342 0.01354 2.71741 D9 -0.00934 -0.00005 0.00000 0.00370 0.00364 -0.00570 D10 -2.97002 -0.00005 0.00000 0.00165 0.00204 -2.96798 D11 2.95780 -0.00005 0.00000 0.00434 0.00385 2.96164 D12 -0.00288 -0.00005 0.00000 0.00230 0.00225 -0.00063 D13 -0.82203 -0.00004 0.00000 -0.07151 -0.07127 -0.89330 D14 -2.95929 -0.00008 0.00000 -0.07233 -0.07230 -3.03159 D15 1.30019 -0.00011 0.00000 -0.07663 -0.07641 1.22378 D16 -0.83706 -0.00014 0.00000 -0.07745 -0.07744 -0.91451 D17 -2.96051 0.00006 0.00000 0.00747 0.00815 -2.95236 D18 -0.00227 0.00009 0.00000 0.01019 0.01040 0.00813 D19 -1.05566 0.00007 0.00000 0.01118 0.01152 -1.04415 D20 1.90258 0.00009 0.00000 0.01390 0.01377 1.91635 D21 -1.48537 0.00004 0.00000 -0.00406 -0.00317 -1.48854 D22 1.47287 0.00006 0.00000 -0.00135 -0.00092 1.47195 D23 0.59633 -0.00001 0.00000 0.00483 0.00512 0.60144 D24 -2.72862 0.00001 0.00000 0.00754 0.00737 -2.72125 D25 3.11466 -0.00013 0.00000 -0.07136 -0.07122 3.04345 D26 0.98660 -0.00011 0.00000 -0.07120 -0.07105 0.91555 D27 0.99481 -0.00014 0.00000 -0.07169 -0.07155 0.92326 D28 -1.13326 -0.00012 0.00000 -0.07154 -0.07138 -1.20464 D29 -0.09549 0.00007 0.00000 0.08260 0.08247 -0.01302 D30 -0.19155 0.00016 0.00000 0.12524 0.12548 -0.06607 D31 1.70858 0.00010 0.00000 0.07049 0.07023 1.77881 D32 -1.87390 0.00006 0.00000 0.06529 0.06538 -1.80853 D33 -0.09420 0.00010 0.00000 0.12181 0.12173 0.02753 D34 -0.19026 0.00019 0.00000 0.16445 0.16474 -0.02552 D35 1.70987 0.00012 0.00000 0.10970 0.10948 1.81936 D36 -1.87261 0.00008 0.00000 0.10450 0.10463 -1.76798 D37 -1.86377 0.00010 0.00000 0.07346 0.07358 -1.79019 D38 -1.95983 0.00019 0.00000 0.11610 0.11660 -1.84323 D39 -0.05970 0.00013 0.00000 0.06136 0.06134 0.00164 D40 2.64100 0.00009 0.00000 0.05616 0.05649 2.69749 D41 1.72887 0.00004 0.00000 0.06284 0.06256 1.79144 D42 1.63281 0.00013 0.00000 0.10548 0.10558 1.73839 D43 -2.75024 0.00007 0.00000 0.05073 0.05032 -2.69992 D44 -0.04954 0.00003 0.00000 0.04553 0.04547 -0.00407 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.133303 0.001800 NO RMS Displacement 0.035341 0.001200 NO Predicted change in Energy=-1.586617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210295 0.880871 0.113942 2 6 0 0.058112 0.551445 -0.324873 3 6 0 -0.916199 3.203855 -0.501978 4 6 0 -1.692321 2.188776 0.023598 5 1 0 -1.795726 0.149403 0.693668 6 1 0 -2.636547 2.436828 0.533556 7 1 0 -1.236458 4.250694 -0.404156 8 1 0 0.488011 -0.431461 -0.086636 9 6 0 0.709171 3.124424 0.854358 10 1 0 1.244494 3.874805 0.253898 11 1 0 0.081272 3.525797 1.662930 12 6 0 1.192864 1.831497 0.931215 13 1 0 2.111739 1.551704 0.395199 14 1 0 0.951741 1.206618 1.804099 15 1 0 0.503955 1.050051 -1.199141 16 1 0 -0.210162 3.014763 -1.325031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382004 0.000000 3 C 2.421179 2.831242 0.000000 4 C 1.396828 2.422045 1.381658 0.000000 5 H 1.101752 2.153086 3.396000 2.149123 0.000000 6 H 2.152040 3.398935 2.149479 1.101432 2.442321 7 H 3.409518 3.920030 1.099093 2.154597 4.282357 8 H 2.155618 1.098942 3.919163 3.410519 2.482283 9 C 3.044027 2.904253 2.118439 2.707908 3.892440 10 H 3.874173 3.575919 2.385397 3.394203 4.828556 11 H 3.326131 3.577523 2.405291 2.760555 3.982792 12 C 2.710498 2.122252 2.895783 3.045604 3.437665 13 H 3.400740 2.395080 3.564119 3.874896 4.162189 14 H 2.763538 2.400072 3.577171 3.335549 3.146322 15 H 2.165977 1.100785 2.672404 2.759603 3.111659 16 H 2.761232 2.672120 1.100755 2.167452 3.847005 6 7 8 9 10 6 H 0.000000 7 H 2.475815 0.000000 8 H 4.286558 4.999718 0.000000 9 C 3.430676 2.576395 3.684929 0.000000 10 H 4.148309 2.594119 4.385448 1.100087 0.000000 11 H 3.138133 2.556312 4.345838 1.099613 1.860178 12 C 3.897300 3.679311 2.579499 1.382580 2.153260 13 H 4.832061 4.374236 2.607988 2.156727 2.483722 14 H 4.000439 4.350977 2.544254 2.153794 3.099685 15 H 3.845535 3.728961 1.852781 2.926088 3.261741 16 H 3.110579 1.851707 3.727938 2.367897 2.312730 11 12 13 14 15 11 H 0.000000 12 C 2.154460 0.000000 13 H 3.102738 1.099968 0.000000 14 H 2.481177 1.100246 1.857331 0.000000 15 H 3.807812 2.371428 2.319170 3.040473 0.000000 16 H 3.045325 2.908479 3.238976 3.796165 2.094255 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 -1.260724 -0.684207 0.289866 2 6 0 -0.402062 -1.413904 -0.510245 3 6 0 -0.367309 1.417121 -0.515329 4 6 0 -1.245939 0.712534 0.285012 5 1 0 -1.853353 -1.195646 1.065159 6 1 0 -1.826223 1.246499 1.053975 7 1 0 -0.244099 2.500744 -0.379000 8 1 0 -0.299886 -2.498648 -0.366852 9 6 0 1.461590 0.677406 0.256510 10 1 0 2.010376 1.225635 -0.523536 11 1 0 1.308460 1.222540 1.199127 12 6 0 1.449358 -0.705089 0.247238 13 1 0 1.987790 -1.257950 -0.536576 14 1 0 1.290067 -1.258527 1.184720 15 1 0 -0.108348 -1.050897 -1.507083 16 1 0 -0.074268 1.043080 -1.508245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718542 3.8618080 2.4550447 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2052223400 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111667654224 A.U. after 14 cycles Convg = 0.1830D-08 -V/T = 1.0052 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 0.000423328 -0.001276597 -0.000153386 2 6 -0.000689711 0.000503473 -0.000039098 3 6 -0.000060431 0.000049106 -0.000375668 4 6 0.000014112 0.001292933 -0.000162553 5 1 0.000196957 -0.000321624 0.000068806 6 1 -0.000359310 -0.000148352 0.000179125 7 1 -0.000109609 -0.000232737 0.000127164 8 1 -0.000273709 0.000157655 0.000079330 9 6 0.000539144 -0.000339623 -0.000382963 10 1 0.000051432 0.000351065 0.000207337 11 1 0.000055770 0.000095329 -0.000147594 12 6 -0.000019490 -0.000345243 0.001141000 13 1 -0.000089621 0.000159191 -0.000278105 14 1 0.000077554 0.000119069 -0.000225944 15 1 0.000236195 -0.000033722 0.000064824 16 1 0.000007390 -0.000029923 -0.000102276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292933 RMS 0.000391544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000964884 RMS 0.000177217 Search for a saddle point. Step number 45 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 22 23 27 28 32 33 34 36 37 38 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06329 0.00105 0.00626 0.00668 0.01031 Eigenvalues --- 0.01489 0.01592 0.01948 0.02129 0.02414 Eigenvalues --- 0.02544 0.02750 0.03151 0.03646 0.03730 Eigenvalues --- 0.04771 0.05065 0.06143 0.06769 0.07070 Eigenvalues --- 0.07325 0.07586 0.08150 0.08299 0.09737 Eigenvalues --- 0.10666 0.11393 0.15886 0.27649 0.27961 Eigenvalues --- 0.31408 0.32043 0.33129 0.33302 0.33628 Eigenvalues --- 0.34857 0.38125 0.39472 0.44991 0.54330 Eigenvalues --- 0.62307 0.97737 Eigenvectors required to have negative eigenvalues: R10 R5 R14 D40 R15 1 -0.47290 -0.45413 -0.21940 -0.21071 -0.20591 D43 D32 D41 D36 D42 1 0.20202 -0.17513 0.17108 -0.14979 0.14452 RFO step: Lambda0=2.970367583D-06 Lambda=-3.25596475D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610071 RMS(Int)= 0.00003073 Iteration 2 RMS(Cart)= 0.00003089 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00069 0.00000 -0.00077 -0.00076 2.61085 R2 2.63962 0.00096 0.00000 0.00167 0.00168 2.64130 R3 2.08201 0.00015 0.00000 0.00023 0.00023 2.08224 R4 2.07670 -0.00019 0.00000 0.00046 0.00046 2.07716 R5 4.01047 0.00014 0.00000 -0.00633 -0.00634 4.00413 R6 4.53548 0.00003 0.00000 0.00445 0.00444 4.53992 R7 2.08018 0.00003 0.00000 -0.00003 -0.00003 2.08016 R8 2.61096 0.00007 0.00000 0.00012 0.00012 2.61108 R9 2.07698 -0.00023 0.00000 -0.00025 -0.00023 2.07675 R10 4.00327 0.00029 0.00000 0.00113 0.00111 4.00438 R11 4.54534 0.00008 0.00000 -0.00461 -0.00461 4.54073 R12 2.08012 0.00009 0.00000 0.00010 0.00010 2.08023 R13 2.08140 0.00036 0.00000 0.00095 0.00095 2.08236 R14 4.86868 0.00008 0.00000 0.00069 0.00069 4.86937 R15 4.87455 -0.00003 0.00000 -0.00660 -0.00659 4.86796 R16 2.07886 0.00015 0.00000 0.00026 0.00026 2.07913 R17 2.07797 -0.00014 0.00000 0.00012 0.00013 2.07809 R18 2.61270 0.00000 0.00000 0.00084 0.00083 2.61353 R19 2.07864 0.00002 0.00000 0.00041 0.00041 2.07905 R20 2.07916 -0.00022 0.00000 -0.00102 -0.00102 2.07815 A1 2.11692 -0.00019 0.00000 -0.00262 -0.00262 2.11430 A2 2.09037 -0.00028 0.00000 -0.00347 -0.00347 2.08690 A3 2.06271 0.00046 0.00000 0.00577 0.00576 2.06848 A4 2.09833 -0.00036 0.00000 -0.00525 -0.00524 2.09309 A5 1.73051 0.00022 0.00000 0.00385 0.00383 1.73434 A6 1.56580 0.00013 0.00000 -0.00040 -0.00041 1.56540 A7 2.11290 0.00020 0.00000 0.00488 0.00487 2.11778 A8 1.47686 -0.00003 0.00000 0.00174 0.00175 1.47861 A9 2.00299 0.00014 0.00000 -0.00109 -0.00109 2.00190 A10 1.55110 -0.00012 0.00000 0.00103 0.00102 1.55212 A11 2.09696 -0.00012 0.00000 -0.00289 -0.00288 2.09408 A12 1.73138 0.00003 0.00000 0.00251 0.00248 1.73386 A13 1.55970 0.00007 0.00000 0.00649 0.00649 1.56619 A14 2.11592 0.00004 0.00000 0.00042 0.00041 2.11633 A15 1.48393 -0.00006 0.00000 -0.00505 -0.00504 1.47889 A16 2.00101 0.00006 0.00000 0.00150 0.00150 2.00251 A17 1.55096 0.00005 0.00000 0.00025 0.00026 1.55122 A18 2.01528 -0.00001 0.00000 -0.00032 -0.00034 2.01494 A19 2.11609 -0.00015 0.00000 -0.00129 -0.00131 2.11478 A20 2.06776 -0.00016 0.00000 -0.00277 -0.00277 2.06499 A21 2.08544 0.00032 0.00000 0.00439 0.00439 2.08983 A22 1.56911 0.00002 0.00000 0.00318 0.00318 1.57229 A23 1.91673 -0.00001 0.00000 0.00170 0.00168 1.91841 A24 1.37217 0.00003 0.00000 0.00667 0.00667 1.37884 A25 1.33708 -0.00009 0.00000 -0.00724 -0.00722 1.32986 A26 2.34641 -0.00007 0.00000 0.00108 0.00100 2.34741 A27 2.01557 -0.00021 0.00000 -0.00300 -0.00301 2.01255 A28 2.09206 0.00014 0.00000 0.00184 0.00184 2.09390 A29 2.09467 0.00007 0.00000 0.00016 0.00017 2.09484 A30 1.92206 -0.00006 0.00000 -0.00329 -0.00334 1.91872 A31 1.57562 0.00000 0.00000 -0.00174 -0.00174 1.57388 A32 2.35022 -0.00009 0.00000 -0.00208 -0.00214 2.34807 A33 1.38251 0.00012 0.00000 -0.00281 -0.00281 1.37970 A34 1.32319 -0.00001 0.00000 0.00673 0.00674 1.32993 A35 2.09790 -0.00020 0.00000 -0.00431 -0.00433 2.09357 A36 2.09272 0.00009 0.00000 0.00146 0.00148 2.09420 A37 2.00999 0.00015 0.00000 0.00290 0.00290 2.01289 A38 3.67870 0.00033 0.00000 0.00448 0.00447 3.68317 A39 2.09328 -0.00005 0.00000 0.00226 0.00225 2.09554 D1 2.95123 0.00001 0.00000 -0.00145 -0.00147 2.94977 D2 1.04345 0.00003 0.00000 -0.00127 -0.00126 1.04219 D3 1.49214 -0.00006 0.00000 -0.00360 -0.00362 1.48852 D4 -0.60115 -0.00001 0.00000 -0.00587 -0.00587 -0.60702 D5 -0.01340 0.00003 0.00000 0.00013 0.00012 -0.01328 D6 -1.92118 0.00005 0.00000 0.00031 0.00032 -1.92086 D7 -1.47250 -0.00004 0.00000 -0.00203 -0.00204 -1.47453 D8 2.71741 0.00001 0.00000 -0.00429 -0.00429 2.71311 D9 -0.00570 0.00010 0.00000 0.00804 0.00804 0.00233 D10 -2.96798 0.00003 0.00000 0.00553 0.00554 -2.96244 D11 2.96164 0.00001 0.00000 0.00559 0.00558 2.96722 D12 -0.00063 -0.00006 0.00000 0.00308 0.00308 0.00245 D13 -0.89330 -0.00029 0.00000 -0.01303 -0.01303 -0.90634 D14 -3.03159 -0.00006 0.00000 -0.00677 -0.00678 -3.03837 D15 1.22378 -0.00010 0.00000 -0.00761 -0.00760 1.21618 D16 -0.91451 0.00014 0.00000 -0.00135 -0.00135 -0.91585 D17 -2.95236 0.00002 0.00000 -0.00109 -0.00108 -2.95344 D18 0.00813 0.00003 0.00000 0.00071 0.00072 0.00885 D19 -1.04415 -0.00004 0.00000 -0.00063 -0.00063 -1.04477 D20 1.91635 -0.00003 0.00000 0.00117 0.00117 1.91752 D21 -1.48854 -0.00001 0.00000 -0.00294 -0.00293 -1.49147 D22 1.47195 0.00000 0.00000 -0.00113 -0.00113 1.47082 D23 0.60144 0.00004 0.00000 0.00130 0.00131 0.60275 D24 -2.72125 0.00005 0.00000 0.00311 0.00311 -2.71814 D25 3.04345 0.00015 0.00000 -0.00752 -0.00752 3.03593 D26 0.91555 -0.00001 0.00000 -0.01124 -0.01125 0.90429 D27 0.92326 0.00010 0.00000 -0.00817 -0.00818 0.91508 D28 -1.20464 -0.00006 0.00000 -0.01190 -0.01191 -1.21655 D29 -0.01302 0.00005 0.00000 0.01436 0.01435 0.00133 D30 -0.06607 0.00005 0.00000 0.01938 0.01937 -0.04669 D31 1.77881 -0.00008 0.00000 0.00775 0.00775 1.78655 D32 -1.80853 0.00004 0.00000 0.00861 0.00861 -1.79992 D33 0.02753 0.00012 0.00000 0.02227 0.02227 0.04980 D34 -0.02552 0.00012 0.00000 0.02729 0.02729 0.00177 D35 1.81936 -0.00001 0.00000 0.01566 0.01566 1.83502 D36 -1.76798 0.00011 0.00000 0.01652 0.01652 -1.75146 D37 -1.79019 -0.00004 0.00000 0.00836 0.00835 -1.78183 D38 -1.84323 -0.00004 0.00000 0.01337 0.01337 -1.82986 D39 0.00164 -0.00018 0.00000 0.00174 0.00175 0.00339 D40 2.69749 -0.00005 0.00000 0.00260 0.00260 2.70010 D41 1.79144 0.00000 0.00000 0.01169 0.01168 1.80311 D42 1.73839 0.00000 0.00000 0.01670 0.01670 1.75509 D43 -2.69992 -0.00013 0.00000 0.00507 0.00507 -2.69485 D44 -0.00407 -0.00001 0.00000 0.00593 0.00593 0.00186 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.018654 0.001800 NO RMS Displacement 0.006104 0.001200 NO Predicted change in Energy=-1.486049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211447 0.879699 0.110897 2 6 0 0.059100 0.556762 -0.325276 3 6 0 -0.918172 3.204034 -0.500061 4 6 0 -1.693974 2.188712 0.025683 5 1 0 -1.793499 0.140842 0.684857 6 1 0 -2.638336 2.432093 0.538722 7 1 0 -1.239848 4.249925 -0.398230 8 1 0 0.486721 -0.427585 -0.087762 9 6 0 0.713501 3.124287 0.849594 10 1 0 1.252078 3.869257 0.245069 11 1 0 0.089247 3.535668 1.656049 12 6 0 1.190607 1.829044 0.935956 13 1 0 2.110163 1.545662 0.402550 14 1 0 0.944181 1.209670 1.810604 15 1 0 0.509011 1.055420 -1.197411 16 1 0 -0.215681 3.016579 -1.326590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381602 0.000000 3 C 2.421118 2.827306 0.000000 4 C 1.397716 2.420682 1.381722 0.000000 5 H 1.101873 2.150693 3.399025 2.153645 0.000000 6 H 2.151505 3.396986 2.152656 1.101935 2.446413 7 H 3.408584 3.915615 1.098969 2.152796 4.285344 8 H 2.152262 1.099187 3.915657 3.407831 2.473752 9 C 3.047831 2.898404 2.119029 2.711100 3.900401 10 H 3.876134 3.566667 2.389085 3.398762 4.834256 11 H 3.336686 3.577770 2.402849 2.766272 4.001599 12 C 2.711428 2.118896 2.898222 3.046107 3.437726 13 H 3.400245 2.390506 3.568714 3.876468 4.158340 14 H 2.764890 2.402424 3.575614 3.332316 3.147156 15 H 2.168530 1.100772 2.672019 2.762871 3.111420 16 H 2.761191 2.669988 1.100810 2.167800 3.847764 6 7 8 9 10 6 H 0.000000 7 H 2.477531 0.000000 8 H 4.282081 4.995652 0.000000 9 C 3.436652 2.576761 3.680471 0.000000 10 H 4.157763 2.601623 4.377145 1.100226 0.000000 11 H 3.147381 2.548866 4.348131 1.099680 1.858581 12 C 3.896442 3.680738 2.576011 1.383019 2.154894 13 H 4.832447 4.379140 2.601861 2.154663 2.481975 14 H 3.993297 4.346502 2.548268 2.154649 3.101468 15 H 3.849048 3.728547 1.852329 2.917577 3.248164 16 H 3.112919 1.852542 3.726973 2.368703 2.313328 11 12 13 14 15 11 H 0.000000 12 C 2.155015 0.000000 13 H 3.100884 1.100187 0.000000 14 H 2.482955 1.099708 1.858769 0.000000 15 H 3.803953 2.369456 2.316010 3.043241 0.000000 16 H 3.042789 2.916676 3.250088 3.801603 2.094758 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 -1.258634 -0.693427 0.286234 2 6 0 -0.389802 -1.411752 -0.512492 3 6 0 -0.377378 1.415526 -0.512213 4 6 0 -1.251481 0.704270 0.287295 5 1 0 -1.849687 -1.217013 1.054764 6 1 0 -1.836423 1.229359 1.059556 7 1 0 -0.261692 2.499200 -0.370789 8 1 0 -0.283293 -2.496404 -0.369672 9 6 0 1.459319 0.685273 0.251696 10 1 0 2.004539 1.231702 -0.532298 11 1 0 1.308207 1.236956 1.190901 12 6 0 1.452583 -0.697730 0.252691 13 1 0 1.995186 -1.250253 -0.528789 14 1 0 1.294308 -1.245959 1.192772 15 1 0 -0.093731 -1.047644 -1.508216 16 1 0 -0.085053 1.047095 -1.507495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774896 3.8583428 2.4547080 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2031191496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111656850075 A.U. after 12 cycles Convg = 0.3389D-08 -V/T = 1.0052 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 -0.000184279 0.000322891 0.000000496 2 6 0.000495536 -0.000452731 -0.000076157 3 6 -0.000086299 0.000193088 0.000019512 4 6 -0.000172725 -0.000546817 0.000143175 5 1 -0.000094614 0.000198219 0.000061841 6 1 0.000059667 0.000129633 -0.000117071 7 1 0.000054494 -0.000028749 0.000025259 8 1 -0.000003099 0.000109576 -0.000071236 9 6 -0.000043387 -0.000069959 -0.000101515 10 1 0.000071449 0.000054921 0.000113944 11 1 0.000014400 -0.000022674 -0.000065945 12 6 -0.000094240 0.000091119 0.000013772 13 1 0.000006752 -0.000074089 0.000020199 14 1 0.000075127 0.000014268 -0.000048116 15 1 -0.000055278 0.000093396 0.000076229 16 1 -0.000043504 -0.000012093 0.000005614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546817 RMS 0.000157523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438703 RMS 0.000072734 Search for a saddle point. Step number 46 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 22 23 27 28 32 33 34 36 37 38 39 40 41 42 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06295 0.00003 0.00508 0.00796 0.01039 Eigenvalues --- 0.01508 0.01779 0.01993 0.02128 0.02402 Eigenvalues --- 0.02566 0.02753 0.03208 0.03687 0.03842 Eigenvalues --- 0.04801 0.05195 0.06156 0.06769 0.07084 Eigenvalues --- 0.07298 0.07600 0.08237 0.08419 0.10022 Eigenvalues --- 0.10748 0.11422 0.15904 0.27658 0.27971 Eigenvalues --- 0.31429 0.32057 0.33129 0.33307 0.33657 Eigenvalues --- 0.34869 0.38217 0.39544 0.45107 0.54762 Eigenvalues --- 0.62665 0.97770 Eigenvectors required to have negative eigenvalues: R10 R5 R14 D40 R15 1 -0.46969 -0.45700 -0.21727 -0.21209 -0.20899 D43 D32 D41 D42 D36 1 0.20096 -0.17295 0.17099 0.14638 -0.14594 RFO step: Lambda0=5.870450617D-08 Lambda=-5.31258624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01082999 RMS(Int)= 0.00009201 Iteration 2 RMS(Cart)= 0.00009367 RMS(Int)= 0.00004245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 0.00044 0.00000 0.00172 0.00173 2.61258 R2 2.64130 -0.00024 0.00000 -0.00102 -0.00098 2.64032 R3 2.08224 -0.00005 0.00000 -0.00008 -0.00008 2.08215 R4 2.07716 -0.00011 0.00000 -0.00108 -0.00104 2.07612 R5 4.00413 0.00001 0.00000 0.00371 0.00366 4.00779 R6 4.53992 -0.00003 0.00000 0.00982 0.00984 4.54976 R7 2.08016 -0.00004 0.00000 -0.00026 -0.00026 2.07990 R8 2.61108 0.00009 0.00000 0.00074 0.00077 2.61184 R9 2.07675 -0.00004 0.00000 -0.00032 -0.00028 2.07647 R10 4.00438 0.00006 0.00000 -0.00088 -0.00094 4.00345 R11 4.54073 -0.00003 0.00000 -0.00689 -0.00688 4.53384 R12 2.08023 -0.00003 0.00000 -0.00008 -0.00008 2.08015 R13 2.08236 -0.00008 0.00000 -0.00026 -0.00026 2.08209 R14 4.86937 0.00000 0.00000 -0.00363 -0.00363 4.86574 R15 4.86796 -0.00001 0.00000 0.01064 0.01063 4.87859 R16 2.07913 0.00001 0.00000 0.00026 0.00026 2.07938 R17 2.07809 -0.00003 0.00000 0.00038 0.00041 2.07850 R18 2.61353 0.00001 0.00000 -0.00053 -0.00057 2.61296 R19 2.07905 0.00001 0.00000 0.00015 0.00015 2.07920 R20 2.07815 -0.00005 0.00000 -0.00025 -0.00024 2.07791 A1 2.11430 0.00009 0.00000 0.00251 0.00248 2.11678 A2 2.08690 0.00017 0.00000 0.00372 0.00373 2.09062 A3 2.06848 -0.00026 0.00000 -0.00598 -0.00598 2.06250 A4 2.09309 0.00010 0.00000 0.00241 0.00246 2.09555 A5 1.73434 -0.00007 0.00000 -0.00409 -0.00415 1.73019 A6 1.56540 -0.00001 0.00000 -0.00994 -0.00996 1.55544 A7 2.11778 -0.00008 0.00000 -0.00249 -0.00251 2.11527 A8 1.47861 0.00002 0.00000 0.01176 0.01179 1.49040 A9 2.00190 -0.00001 0.00000 0.00135 0.00132 2.00322 A10 1.55212 0.00000 0.00000 -0.00399 -0.00398 1.54815 A11 2.09408 0.00004 0.00000 0.00115 0.00119 2.09527 A12 1.73386 0.00001 0.00000 0.00222 0.00214 1.73600 A13 1.56619 0.00001 0.00000 0.01010 0.01008 1.57628 A14 2.11633 -0.00002 0.00000 -0.00194 -0.00195 2.11438 A15 1.47889 0.00000 0.00000 -0.00857 -0.00854 1.47035 A16 2.00251 -0.00002 0.00000 0.00033 0.00031 2.00282 A17 1.55122 -0.00001 0.00000 0.00020 0.00024 1.55146 A18 2.01494 -0.00001 0.00000 -0.00086 -0.00091 2.01403 A19 2.11478 0.00000 0.00000 0.00060 0.00058 2.11537 A20 2.06499 0.00016 0.00000 0.00341 0.00340 2.06839 A21 2.08983 -0.00016 0.00000 -0.00461 -0.00461 2.08522 A22 1.57229 0.00004 0.00000 0.00525 0.00528 1.57757 A23 1.91841 0.00003 0.00000 0.00245 0.00234 1.92075 A24 1.37884 0.00002 0.00000 0.01098 0.01102 1.38986 A25 1.32986 -0.00001 0.00000 -0.00972 -0.00968 1.32018 A26 2.34741 0.00003 0.00000 0.00196 0.00175 2.34916 A27 2.01255 -0.00001 0.00000 -0.00166 -0.00170 2.01085 A28 2.09390 0.00000 0.00000 0.00039 0.00038 2.09429 A29 2.09484 0.00000 0.00000 -0.00068 -0.00063 2.09421 A30 1.91872 0.00002 0.00000 -0.00067 -0.00076 1.91796 A31 1.57388 -0.00003 0.00000 -0.00477 -0.00475 1.56913 A32 2.34807 0.00000 0.00000 -0.00142 -0.00162 2.34645 A33 1.37970 -0.00003 0.00000 -0.01153 -0.01147 1.36824 A34 1.32993 -0.00001 0.00000 0.01069 0.01072 1.34065 A35 2.09357 0.00005 0.00000 0.00209 0.00210 2.09568 A36 2.09420 0.00004 0.00000 0.00074 0.00078 2.09498 A37 2.01289 -0.00009 0.00000 -0.00225 -0.00229 2.01059 A38 3.68317 -0.00008 0.00000 -0.01243 -0.01246 3.67071 A39 2.09554 -0.00005 0.00000 -0.01157 -0.01160 2.08394 D1 2.94977 0.00000 0.00000 0.00028 0.00024 2.95000 D2 1.04219 -0.00002 0.00000 -0.00364 -0.00367 1.03852 D3 1.48852 -0.00001 0.00000 -0.00739 -0.00743 1.48108 D4 -0.60702 0.00004 0.00000 0.00418 0.00416 -0.60286 D5 -0.01328 0.00003 0.00000 -0.00070 -0.00072 -0.01400 D6 -1.92086 0.00001 0.00000 -0.00462 -0.00462 -1.92548 D7 -1.47453 0.00003 0.00000 -0.00837 -0.00839 -1.48292 D8 2.71311 0.00007 0.00000 0.00320 0.00321 2.71632 D9 0.00233 -0.00001 0.00000 0.00917 0.00918 0.01151 D10 -2.96244 0.00002 0.00000 0.01359 0.01363 -2.94880 D11 2.96722 -0.00001 0.00000 0.01109 0.01107 2.97829 D12 0.00245 0.00003 0.00000 0.01551 0.01552 0.01797 D13 -0.90634 0.00009 0.00000 -0.01796 -0.01796 -0.92429 D14 -3.03837 0.00004 0.00000 -0.01803 -0.01804 -3.05641 D15 1.21618 0.00001 0.00000 -0.02154 -0.02152 1.19466 D16 -0.91585 -0.00004 0.00000 -0.02161 -0.02160 -0.93746 D17 -2.95344 0.00004 0.00000 -0.00110 -0.00106 -2.95450 D18 0.00885 0.00004 0.00000 -0.00477 -0.00475 0.00410 D19 -1.04477 0.00004 0.00000 -0.00110 -0.00107 -1.04585 D20 1.91752 0.00004 0.00000 -0.00477 -0.00477 1.91275 D21 -1.49147 0.00005 0.00000 -0.00522 -0.00515 -1.49662 D22 1.47082 0.00004 0.00000 -0.00889 -0.00884 1.46198 D23 0.60275 0.00003 0.00000 0.00011 0.00012 0.60288 D24 -2.71814 0.00003 0.00000 -0.00356 -0.00357 -2.72171 D25 3.03593 0.00002 0.00000 -0.01817 -0.01816 3.01776 D26 0.90429 0.00000 0.00000 -0.02141 -0.02141 0.88288 D27 0.91508 0.00004 0.00000 -0.01641 -0.01639 0.89869 D28 -1.21655 0.00002 0.00000 -0.01965 -0.01965 -1.23619 D29 0.00133 0.00003 0.00000 0.02480 0.02481 0.02615 D30 -0.04669 0.00003 0.00000 0.03714 0.03712 -0.00958 D31 1.78655 0.00003 0.00000 0.01940 0.01938 1.80593 D32 -1.79992 0.00000 0.00000 0.02031 0.02032 -1.77960 D33 0.04980 0.00001 0.00000 0.03657 0.03660 0.08639 D34 0.00177 0.00001 0.00000 0.04890 0.04890 0.05067 D35 1.83502 0.00001 0.00000 0.03116 0.03116 1.86618 D36 -1.75146 -0.00002 0.00000 0.03208 0.03210 -1.71936 D37 -1.78183 -0.00004 0.00000 0.01637 0.01641 -1.76543 D38 -1.82986 -0.00004 0.00000 0.02871 0.02871 -1.80115 D39 0.00339 -0.00004 0.00000 0.01097 0.01097 0.01436 D40 2.70010 -0.00007 0.00000 0.01188 0.01191 2.71201 D41 1.80311 0.00000 0.00000 0.02178 0.02179 1.82490 D42 1.75509 0.00000 0.00000 0.03412 0.03409 1.78917 D43 -2.69485 0.00001 0.00000 0.01638 0.01635 -2.67850 D44 0.00186 -0.00002 0.00000 0.01729 0.01729 0.01915 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.038096 0.001800 NO RMS Displacement 0.010830 0.001200 NO Predicted change in Energy=-2.742516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208847 0.876341 0.105905 2 6 0 0.063637 0.555969 -0.329412 3 6 0 -0.923263 3.204273 -0.496118 4 6 0 -1.693743 2.184493 0.029891 5 1 0 -1.795981 0.136027 0.672679 6 1 0 -2.632560 2.428564 0.552389 7 1 0 -1.245828 4.249170 -0.388643 8 1 0 0.492419 -0.428995 -0.099196 9 6 0 0.717922 3.126323 0.841274 10 1 0 1.262012 3.860405 0.228181 11 1 0 0.100656 3.553091 1.645402 12 6 0 1.185217 1.828955 0.943179 13 1 0 2.108290 1.532924 0.422710 14 1 0 0.925099 1.217525 1.819288 15 1 0 0.515108 1.064742 -1.194698 16 1 0 -0.226485 3.020264 -1.328182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382518 0.000000 3 C 2.421416 2.831127 0.000000 4 C 1.397198 2.422720 1.382128 0.000000 5 H 1.101828 2.153768 3.397331 2.149382 0.000000 6 H 2.153068 3.399068 2.150067 1.101795 2.443371 7 H 3.409094 3.918922 1.098822 2.153762 4.283343 8 H 2.154129 1.098638 3.919481 3.409733 2.480285 9 C 3.052150 2.899192 2.118533 2.713211 3.910243 10 H 3.876175 3.558977 2.393856 3.403599 4.839411 11 H 3.354078 3.589430 2.399206 2.775393 4.027375 12 C 2.709252 2.120831 2.899787 3.041203 3.439000 13 H 3.396301 2.387621 3.581614 3.877409 4.154171 14 H 2.757863 2.407631 3.567172 3.315917 3.144618 15 H 2.167737 1.100634 2.671051 2.762695 3.112995 16 H 2.760080 2.674782 1.100767 2.166961 3.845203 6 7 8 9 10 6 H 0.000000 7 H 2.474505 0.000000 8 H 4.284355 4.999051 0.000000 9 C 3.434538 2.574839 3.684511 0.000000 10 H 4.162087 2.611680 4.370172 1.100361 0.000000 11 H 3.151144 2.536707 4.365101 1.099895 1.857876 12 C 3.884285 3.679834 2.581638 1.382719 2.154973 13 H 4.826453 4.391628 2.594715 2.155746 2.484190 14 H 3.965928 4.333447 2.564921 2.154749 3.103216 15 H 3.849693 3.727091 1.852535 2.904554 3.224622 16 H 3.110603 1.852567 3.731569 2.368479 2.311650 11 12 13 14 15 11 H 0.000000 12 C 2.154538 0.000000 13 H 3.099459 1.100266 0.000000 14 H 2.482905 1.099580 1.857377 0.000000 15 H 3.798660 2.367190 2.318066 3.045578 0.000000 16 H 3.038606 2.927661 3.275511 3.805598 2.095673 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 -1.269892 -0.675805 0.282217 2 6 0 -0.409884 -1.407509 -0.515499 3 6 0 -0.357623 1.423127 -0.508672 4 6 0 -1.239814 0.721044 0.290762 5 1 0 -1.876423 -1.187753 1.046451 6 1 0 -1.808078 1.254553 1.069476 7 1 0 -0.223917 2.504032 -0.363147 8 1 0 -0.322277 -2.494028 -0.378361 9 6 0 1.472341 0.663641 0.241392 10 1 0 2.024308 1.188573 -0.552694 11 1 0 1.341225 1.230942 1.174531 12 6 0 1.438950 -0.718516 0.262336 13 1 0 1.975053 -1.294699 -0.506554 14 1 0 1.263389 -1.250510 1.208506 15 1 0 -0.100905 -1.041268 -1.506354 16 1 0 -0.076849 1.054267 -1.507069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732836 3.8585758 2.4531200 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1880026911 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111676527827 A.U. after 13 cycles Convg = 0.9210D-08 -V/T = 1.0052 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 0.000320928 -0.000441594 -0.000006857 2 6 -0.001129348 0.000676306 0.000250285 3 6 0.000072433 -0.000339317 -0.000032212 4 6 0.000508884 0.000893827 -0.000172211 5 1 0.000370069 -0.000257168 0.000160902 6 1 -0.000252836 -0.000333910 -0.000191861 7 1 0.000006124 -0.000002548 0.000065090 8 1 -0.000030332 -0.000030325 0.000114608 9 6 -0.000023847 0.000242261 0.000318321 10 1 0.000007433 -0.000092684 0.000057509 11 1 -0.000116639 -0.000120724 -0.000181771 12 6 0.000283505 -0.000326884 -0.000115816 13 1 -0.000062607 0.000076525 -0.000126736 14 1 -0.000018302 0.000043830 0.000051853 15 1 0.000041566 -0.000048236 -0.000127172 16 1 0.000022966 0.000060639 -0.000063933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129348 RMS 0.000297792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000994098 RMS 0.000146708 Search for a saddle point. Step number 47 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 22 23 27 28 32 33 34 36 37 38 39 40 41 42 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06240 0.00075 0.00655 0.00912 0.01085 Eigenvalues --- 0.01399 0.01773 0.01968 0.02116 0.02431 Eigenvalues --- 0.02574 0.02722 0.03210 0.03677 0.03754 Eigenvalues --- 0.04826 0.05261 0.06138 0.06757 0.07079 Eigenvalues --- 0.07272 0.07593 0.08248 0.08515 0.10114 Eigenvalues --- 0.10742 0.11418 0.15931 0.27655 0.27963 Eigenvalues --- 0.31434 0.32067 0.33130 0.33303 0.33672 Eigenvalues --- 0.34864 0.38252 0.39620 0.45148 0.55409 Eigenvalues --- 0.62858 0.97769 Eigenvectors required to have negative eigenvalues: R10 R5 D40 R14 R15 1 0.46915 0.45607 0.21550 0.21316 0.20804 D43 D32 D41 D36 D42 1 -0.20286 0.17645 -0.16843 0.15244 -0.14079 RFO step: Lambda0=5.044340382D-07 Lambda=-4.43813181D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259713 RMS(Int)= 0.00011987 Iteration 2 RMS(Cart)= 0.00012279 RMS(Int)= 0.00005371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 -0.00099 0.00000 -0.00118 -0.00116 2.61142 R2 2.64032 0.00023 0.00000 0.00049 0.00053 2.64086 R3 2.08215 0.00006 0.00000 0.00008 0.00008 2.08223 R4 2.07612 0.00011 0.00000 0.00032 0.00037 2.07650 R5 4.00779 0.00003 0.00000 -0.00310 -0.00316 4.00463 R6 4.54976 0.00002 0.00000 -0.01060 -0.01058 4.53918 R7 2.07990 0.00009 0.00000 0.00024 0.00024 2.08014 R8 2.61184 -0.00021 0.00000 -0.00036 -0.00033 2.61151 R9 2.07647 0.00004 0.00000 -0.00001 0.00004 2.07651 R10 4.00345 -0.00003 0.00000 0.00217 0.00209 4.00554 R11 4.53384 -0.00001 0.00000 0.00745 0.00746 4.54131 R12 2.08015 0.00005 0.00000 -0.00001 -0.00001 2.08014 R13 2.08209 0.00005 0.00000 0.00012 0.00012 2.08221 R14 4.86574 -0.00002 0.00000 0.00389 0.00389 4.86963 R15 4.87859 -0.00011 0.00000 -0.00910 -0.00910 4.86949 R16 2.07938 -0.00009 0.00000 -0.00022 -0.00022 2.07916 R17 2.07850 -0.00011 0.00000 -0.00046 -0.00042 2.07808 R18 2.61296 -0.00001 0.00000 0.00040 0.00036 2.61332 R19 2.07920 -0.00001 0.00000 -0.00004 -0.00004 2.07916 R20 2.07791 -0.00003 0.00000 0.00013 0.00015 2.07806 A1 2.11678 -0.00018 0.00000 -0.00122 -0.00125 2.11553 A2 2.09062 -0.00033 0.00000 -0.00204 -0.00203 2.08859 A3 2.06250 0.00052 0.00000 0.00298 0.00299 2.06549 A4 2.09555 -0.00009 0.00000 -0.00118 -0.00113 2.09441 A5 1.73019 0.00016 0.00000 0.00398 0.00389 1.73408 A6 1.55544 0.00004 0.00000 0.01146 0.01144 1.56688 A7 2.11527 0.00006 0.00000 0.00059 0.00058 2.11585 A8 1.49040 -0.00005 0.00000 -0.01193 -0.01189 1.47850 A9 2.00322 0.00000 0.00000 -0.00027 -0.00029 2.00293 A10 1.54815 0.00003 0.00000 0.00204 0.00207 1.55022 A11 2.09527 -0.00009 0.00000 -0.00063 -0.00059 2.09468 A12 1.73600 -0.00001 0.00000 -0.00244 -0.00255 1.73345 A13 1.57628 -0.00001 0.00000 -0.01145 -0.01148 1.56480 A14 2.11438 0.00006 0.00000 0.00165 0.00164 2.11602 A15 1.47035 -0.00002 0.00000 0.00920 0.00923 1.47959 A16 2.00282 0.00004 0.00000 -0.00017 -0.00018 2.00264 A17 1.55146 0.00002 0.00000 -0.00060 -0.00055 1.55091 A18 2.01403 -0.00001 0.00000 0.00090 0.00084 2.01487 A19 2.11537 0.00005 0.00000 -0.00035 -0.00037 2.11500 A20 2.06839 -0.00032 0.00000 -0.00147 -0.00147 2.06692 A21 2.08522 0.00029 0.00000 0.00244 0.00245 2.08767 A22 1.57757 0.00000 0.00000 -0.00457 -0.00453 1.57303 A23 1.92075 -0.00010 0.00000 -0.00175 -0.00188 1.91887 A24 1.38986 0.00004 0.00000 -0.01166 -0.01160 1.37826 A25 1.32018 0.00000 0.00000 0.01039 0.01044 1.33063 A26 2.34916 -0.00009 0.00000 -0.00096 -0.00122 2.34795 A27 2.01085 0.00002 0.00000 0.00116 0.00112 2.01197 A28 2.09429 0.00000 0.00000 0.00017 0.00018 2.09446 A29 2.09421 0.00001 0.00000 0.00014 0.00019 2.09440 A30 1.91796 -0.00008 0.00000 0.00120 0.00107 1.91904 A31 1.56913 0.00009 0.00000 0.00485 0.00488 1.57401 A32 2.34645 -0.00003 0.00000 0.00173 0.00147 2.34792 A33 1.36824 0.00006 0.00000 0.01219 0.01226 1.38049 A34 1.34065 0.00004 0.00000 -0.01198 -0.01194 1.32871 A35 2.09568 -0.00008 0.00000 -0.00159 -0.00157 2.09411 A36 2.09498 -0.00007 0.00000 -0.00028 -0.00022 2.09476 A37 2.01059 0.00016 0.00000 0.00123 0.00118 2.01177 A38 3.67071 0.00011 0.00000 0.01205 0.01202 3.68273 A39 2.08394 0.00010 0.00000 0.00955 0.00950 2.09344 D1 2.95000 0.00008 0.00000 0.00193 0.00187 2.95187 D2 1.03852 0.00015 0.00000 0.00441 0.00438 1.04290 D3 1.48108 0.00010 0.00000 0.00896 0.00889 1.48997 D4 -0.60286 0.00000 0.00000 -0.00059 -0.00061 -0.60347 D5 -0.01400 0.00001 0.00000 0.00354 0.00352 -0.01048 D6 -1.92548 0.00009 0.00000 0.00602 0.00602 -1.91945 D7 -1.48292 0.00004 0.00000 0.01057 0.01054 -1.47238 D8 2.71632 -0.00006 0.00000 0.00102 0.00104 2.71736 D9 0.01151 -0.00009 0.00000 -0.01194 -0.01193 -0.00042 D10 -2.94880 -0.00021 0.00000 -0.01613 -0.01608 -2.96488 D11 2.97829 -0.00011 0.00000 -0.01401 -0.01405 2.96424 D12 0.01797 -0.00023 0.00000 -0.01820 -0.01820 -0.00022 D13 -0.92429 -0.00015 0.00000 0.02164 0.02164 -0.90265 D14 -3.05641 -0.00008 0.00000 0.02103 0.02102 -3.03539 D15 1.19466 -0.00007 0.00000 0.02288 0.02289 1.21754 D16 -0.93746 0.00000 0.00000 0.02226 0.02226 -0.91519 D17 -2.95450 0.00002 0.00000 0.00349 0.00355 -2.95095 D18 0.00410 0.00007 0.00000 0.00732 0.00734 0.01144 D19 -1.04585 -0.00004 0.00000 0.00301 0.00304 -1.04280 D20 1.91275 0.00002 0.00000 0.00684 0.00684 1.91959 D21 -1.49662 -0.00001 0.00000 0.00750 0.00760 -1.48902 D22 1.46198 0.00004 0.00000 0.01133 0.01139 1.47336 D23 0.60288 0.00000 0.00000 0.00114 0.00116 0.60404 D24 -2.72171 0.00005 0.00000 0.00497 0.00495 -2.71676 D25 3.01776 -0.00001 0.00000 0.02120 0.02121 3.03897 D26 0.88288 0.00001 0.00000 0.02343 0.02342 0.90630 D27 0.89869 -0.00007 0.00000 0.01983 0.01984 0.91853 D28 -1.23619 -0.00005 0.00000 0.02205 0.02205 -1.21414 D29 0.02615 -0.00012 0.00000 -0.02825 -0.02823 -0.00208 D30 -0.00958 -0.00008 0.00000 -0.04167 -0.04169 -0.05127 D31 1.80593 -0.00010 0.00000 -0.02214 -0.02216 1.78377 D32 -1.77960 -0.00004 0.00000 -0.02346 -0.02345 -1.80305 D33 0.08639 -0.00007 0.00000 -0.04140 -0.04137 0.04502 D34 0.05067 -0.00004 0.00000 -0.05482 -0.05483 -0.00417 D35 1.86618 -0.00005 0.00000 -0.03529 -0.03531 1.83087 D36 -1.71936 0.00001 0.00000 -0.03661 -0.03659 -1.75595 D37 -1.76543 -0.00005 0.00000 -0.02139 -0.02135 -1.78678 D38 -1.80115 -0.00001 0.00000 -0.03482 -0.03481 -1.83597 D39 0.01436 -0.00003 0.00000 -0.01529 -0.01529 -0.00093 D40 2.71201 0.00003 0.00000 -0.01661 -0.01657 2.69544 D41 1.82490 -0.00013 0.00000 -0.02541 -0.02541 1.79949 D42 1.78917 -0.00009 0.00000 -0.03884 -0.03887 1.75030 D43 -2.67850 -0.00011 0.00000 -0.01930 -0.01934 -2.69785 D44 0.01915 -0.00005 0.00000 -0.02063 -0.02063 -0.00148 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.044092 0.001800 NO RMS Displacement 0.012595 0.001200 NO Predicted change in Energy=-2.245696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211181 0.880006 0.111698 2 6 0 0.059254 0.555274 -0.324421 3 6 0 -0.918465 3.204136 -0.500866 4 6 0 -1.694420 2.188368 0.024398 5 1 0 -1.794535 0.144268 0.688328 6 1 0 -2.639547 2.433594 0.534976 7 1 0 -1.239543 4.250054 -0.398780 8 1 0 0.486744 -0.428836 -0.087313 9 6 0 0.712799 3.123641 0.850198 10 1 0 1.251081 3.871285 0.248686 11 1 0 0.087130 3.532186 1.656985 12 6 0 1.191820 1.829104 0.934738 13 1 0 2.110808 1.546834 0.399645 14 1 0 0.948431 1.208417 1.809245 15 1 0 0.508560 1.055167 -1.196148 16 1 0 -0.215284 3.016571 -1.326719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381903 0.000000 3 C 2.421259 2.829052 0.000000 4 C 1.397481 2.421579 1.381952 0.000000 5 H 1.101869 2.152004 3.397716 2.151551 0.000000 6 H 2.152447 3.398555 2.151471 1.101857 2.445112 7 H 3.408609 3.917116 1.098844 2.153263 4.283375 8 H 2.153049 1.098836 3.917157 3.408770 2.476752 9 C 3.046470 2.898855 2.119641 2.711344 3.897383 10 H 3.876757 3.569990 2.390365 3.399778 4.833189 11 H 3.332803 3.576136 2.403156 2.764979 3.994615 12 C 2.711567 2.119158 2.899134 3.047651 3.437690 13 H 3.400468 2.390886 3.568483 3.877131 4.159596 14 H 2.766486 2.402033 3.578380 3.336262 3.148449 15 H 2.167637 1.100761 2.671682 2.761702 3.112111 16 H 2.761478 2.671695 1.100762 2.167782 3.847671 6 7 8 9 10 6 H 0.000000 7 H 2.476175 0.000000 8 H 4.284208 4.996908 0.000000 9 C 3.437114 2.576896 3.681049 0.000000 10 H 4.157632 2.601131 4.380428 1.100243 0.000000 11 H 3.146518 2.549817 4.346489 1.099671 1.858245 12 C 3.899307 3.681141 2.576823 1.382908 2.155153 13 H 4.834308 4.378326 2.603456 2.154936 2.482941 14 H 3.999801 4.349041 2.547682 2.154849 3.101259 15 H 3.848042 3.728131 1.852634 2.916819 3.251062 16 H 3.111723 1.852473 3.728243 2.368918 2.315743 11 12 13 14 15 11 H 0.000000 12 C 2.154639 0.000000 13 H 3.101258 1.100245 0.000000 14 H 2.482927 1.099660 1.858122 0.000000 15 H 3.801788 2.367804 2.314193 3.041275 0.000000 16 H 3.042993 2.916198 3.248256 3.802357 2.094780 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 -1.252821 -0.702383 0.286783 2 6 0 -0.379359 -1.415795 -0.511816 3 6 0 -0.388153 1.413243 -0.512574 4 6 0 -1.257487 0.695090 0.286368 5 1 0 -1.839288 -1.227235 1.057953 6 1 0 -1.847160 1.217863 1.056487 7 1 0 -0.279849 2.497521 -0.370908 8 1 0 -0.265030 -2.499365 -0.369527 9 6 0 1.453650 0.695773 0.252852 10 1 0 1.996496 1.248764 -0.528207 11 1 0 1.296284 1.243975 1.193058 12 6 0 1.458470 -0.687126 0.251242 13 1 0 2.004535 -1.234161 -0.531769 14 1 0 1.306361 -1.238930 1.190192 15 1 0 -0.085888 -1.048006 -1.506945 16 1 0 -0.092261 1.046764 -1.507470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757895 3.8581118 2.4537426 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1958080586 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654966817 A.U. after 13 cycles Convg = 0.5238D-08 -V/T = 1.0052 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 -0.000033343 -0.000036724 0.000034309 2 6 -0.000167007 0.000099051 0.000000552 3 6 -0.000036116 -0.000146450 0.000033935 4 6 0.000146368 0.000201583 -0.000069576 5 1 0.000048244 -0.000051708 -0.000023613 6 1 0.000007994 -0.000064004 0.000008715 7 1 -0.000020210 0.000005101 0.000011276 8 1 0.000021341 -0.000006318 0.000015475 9 6 0.000017113 -0.000002634 0.000028115 10 1 -0.000000920 -0.000025802 0.000010424 11 1 -0.000002661 -0.000004536 -0.000039410 12 6 0.000049734 0.000043384 0.000042506 13 1 -0.000003685 0.000003630 0.000006651 14 1 -0.000029834 0.000014774 -0.000021592 15 1 -0.000001907 -0.000033773 -0.000038111 16 1 0.000004890 0.000004426 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201583 RMS 0.000057215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128416 RMS 0.000027183 Search for a saddle point. Step number 48 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 22 23 27 28 32 33 34 36 37 38 39 40 41 42 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06306 0.00101 0.00618 0.00941 0.01133 Eigenvalues --- 0.01444 0.01768 0.01971 0.02145 0.02418 Eigenvalues --- 0.02604 0.02788 0.03207 0.03678 0.03852 Eigenvalues --- 0.04844 0.05283 0.06117 0.06761 0.07083 Eigenvalues --- 0.07274 0.07637 0.08249 0.08580 0.10223 Eigenvalues --- 0.10878 0.11428 0.15976 0.27660 0.27991 Eigenvalues --- 0.31448 0.32073 0.33131 0.33307 0.33683 Eigenvalues --- 0.34871 0.38292 0.39660 0.45258 0.55668 Eigenvalues --- 0.63173 0.97861 Eigenvectors required to have negative eigenvalues: R10 R5 R15 R14 D40 1 -0.46724 -0.45682 -0.21801 -0.21317 -0.21223 D43 D32 D41 D36 R11 1 0.20217 -0.16991 0.16574 -0.14622 -0.14059 RFO step: Lambda0=5.194575148D-08 Lambda=-8.68504074D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126986 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61142 -0.00012 0.00000 -0.00010 -0.00010 2.61132 R2 2.64086 -0.00001 0.00000 -0.00006 -0.00006 2.64079 R3 2.08223 0.00000 0.00000 -0.00009 -0.00009 2.08214 R4 2.07650 0.00002 0.00000 0.00010 0.00010 2.07660 R5 4.00463 0.00004 0.00000 0.00038 0.00038 4.00501 R6 4.53918 0.00001 0.00000 0.00055 0.00055 4.53974 R7 2.08014 0.00001 0.00000 0.00003 0.00003 2.08016 R8 2.61151 -0.00013 0.00000 -0.00021 -0.00021 2.61130 R9 2.07651 0.00002 0.00000 0.00012 0.00012 2.07663 R10 4.00554 0.00000 0.00000 -0.00115 -0.00115 4.00439 R11 4.54131 -0.00001 0.00000 -0.00256 -0.00256 4.53874 R12 2.08014 0.00000 0.00000 0.00002 0.00002 2.08016 R13 2.08221 -0.00002 0.00000 -0.00007 -0.00007 2.08213 R14 4.86963 0.00000 0.00000 -0.00121 -0.00120 4.86842 R15 4.86949 -0.00001 0.00000 -0.00046 -0.00046 4.86903 R16 2.07916 -0.00002 0.00000 -0.00005 -0.00005 2.07911 R17 2.07808 -0.00003 0.00000 -0.00010 -0.00010 2.07797 R18 2.61332 -0.00006 0.00000 0.00001 0.00001 2.61333 R19 2.07916 -0.00001 0.00000 -0.00005 -0.00005 2.07911 R20 2.07806 -0.00003 0.00000 -0.00011 -0.00010 2.07795 A1 2.11553 -0.00005 0.00000 -0.00061 -0.00061 2.11492 A2 2.08859 -0.00005 0.00000 -0.00049 -0.00049 2.08811 A3 2.06549 0.00010 0.00000 0.00112 0.00112 2.06660 A4 2.09441 0.00000 0.00000 0.00009 0.00009 2.09450 A5 1.73408 0.00002 0.00000 -0.00040 -0.00040 1.73369 A6 1.56688 0.00000 0.00000 -0.00159 -0.00159 1.56529 A7 2.11585 0.00001 0.00000 0.00029 0.00029 2.11614 A8 1.47850 -0.00001 0.00000 0.00056 0.00056 1.47907 A9 2.00293 -0.00002 0.00000 -0.00042 -0.00042 2.00251 A10 1.55022 0.00002 0.00000 0.00104 0.00104 1.55125 A11 2.09468 -0.00002 0.00000 -0.00051 -0.00051 2.09417 A12 1.73345 0.00000 0.00000 0.00063 0.00062 1.73408 A13 1.56480 0.00000 0.00000 0.00129 0.00129 1.56609 A14 2.11602 0.00001 0.00000 0.00031 0.00031 2.11633 A15 1.47959 -0.00001 0.00000 -0.00112 -0.00112 1.47846 A16 2.00264 0.00001 0.00000 -0.00003 -0.00003 2.00261 A17 1.55091 0.00001 0.00000 0.00013 0.00013 1.55104 A18 2.01487 0.00000 0.00000 0.00015 0.00014 2.01502 A19 2.11500 0.00003 0.00000 0.00012 0.00012 2.11512 A20 2.06692 -0.00008 0.00000 -0.00074 -0.00074 2.06619 A21 2.08767 0.00005 0.00000 0.00066 0.00066 2.08833 A22 1.57303 0.00001 0.00000 0.00118 0.00118 1.57421 A23 1.91887 -0.00002 0.00000 -0.00012 -0.00013 1.91875 A24 1.37826 0.00002 0.00000 0.00187 0.00187 1.38013 A25 1.33063 -0.00001 0.00000 -0.00164 -0.00164 1.32899 A26 2.34795 -0.00002 0.00000 -0.00008 -0.00008 2.34786 A27 2.01197 0.00000 0.00000 -0.00008 -0.00008 2.01190 A28 2.09446 -0.00001 0.00000 -0.00026 -0.00026 2.09421 A29 2.09440 0.00001 0.00000 0.00023 0.00023 2.09463 A30 1.91904 -0.00002 0.00000 -0.00015 -0.00016 1.91888 A31 1.57401 0.00001 0.00000 -0.00034 -0.00034 1.57367 A32 2.34792 -0.00001 0.00000 0.00007 0.00007 2.34799 A33 1.38049 0.00000 0.00000 -0.00130 -0.00130 1.37920 A34 1.32871 0.00000 0.00000 0.00101 0.00102 1.32973 A35 2.09411 0.00000 0.00000 0.00020 0.00020 2.09430 A36 2.09476 -0.00002 0.00000 -0.00032 -0.00032 2.09444 A37 2.01177 0.00002 0.00000 0.00030 0.00030 2.01207 A38 3.68273 0.00001 0.00000 -0.00130 -0.00130 3.68143 A39 2.09344 0.00002 0.00000 0.00047 0.00047 2.09391 D1 2.95187 -0.00001 0.00000 -0.00061 -0.00061 2.95126 D2 1.04290 0.00002 0.00000 0.00025 0.00025 1.04315 D3 1.48997 0.00000 0.00000 -0.00033 -0.00033 1.48964 D4 -0.60347 -0.00002 0.00000 -0.00080 -0.00080 -0.60427 D5 -0.01048 -0.00002 0.00000 -0.00086 -0.00086 -0.01134 D6 -1.91945 0.00001 0.00000 0.00000 0.00000 -1.91946 D7 -1.47238 -0.00001 0.00000 -0.00058 -0.00058 -1.47296 D8 2.71736 -0.00003 0.00000 -0.00105 -0.00105 2.71631 D9 -0.00042 0.00000 0.00000 0.00028 0.00028 -0.00015 D10 -2.96488 -0.00002 0.00000 -0.00011 -0.00011 -2.96499 D11 2.96424 -0.00001 0.00000 0.00036 0.00036 2.96460 D12 -0.00022 -0.00002 0.00000 -0.00002 -0.00002 -0.00024 D13 -0.90265 -0.00002 0.00000 -0.00265 -0.00265 -0.90530 D14 -3.03539 -0.00003 0.00000 -0.00269 -0.00269 -3.03807 D15 1.21754 0.00000 0.00000 -0.00220 -0.00220 1.21535 D16 -0.91519 -0.00001 0.00000 -0.00223 -0.00223 -0.91742 D17 -2.95095 -0.00001 0.00000 -0.00026 -0.00026 -2.95121 D18 0.01144 -0.00001 0.00000 -0.00001 -0.00001 0.01143 D19 -1.04280 -0.00002 0.00000 -0.00020 -0.00020 -1.04300 D20 1.91959 -0.00002 0.00000 0.00005 0.00005 1.91963 D21 -1.48902 -0.00002 0.00000 -0.00078 -0.00077 -1.48980 D22 1.47336 -0.00001 0.00000 -0.00053 -0.00053 1.47284 D23 0.60404 -0.00001 0.00000 0.00040 0.00041 0.60444 D24 -2.71676 0.00000 0.00000 0.00065 0.00065 -2.71611 D25 3.03897 0.00000 0.00000 -0.00187 -0.00187 3.03710 D26 0.90630 0.00001 0.00000 -0.00207 -0.00207 0.90423 D27 0.91853 -0.00001 0.00000 -0.00226 -0.00226 0.91627 D28 -1.21414 0.00000 0.00000 -0.00246 -0.00246 -1.21660 D29 -0.00208 -0.00001 0.00000 0.00267 0.00266 0.00058 D30 -0.05127 0.00000 0.00000 0.00407 0.00407 -0.04720 D31 1.78377 0.00000 0.00000 0.00223 0.00223 1.78600 D32 -1.80305 0.00002 0.00000 0.00275 0.00275 -1.80030 D33 0.04502 -0.00001 0.00000 0.00410 0.00410 0.04912 D34 -0.00417 0.00001 0.00000 0.00551 0.00551 0.00135 D35 1.83087 0.00000 0.00000 0.00367 0.00367 1.83454 D36 -1.75595 0.00002 0.00000 0.00419 0.00419 -1.75175 D37 -1.78678 -0.00001 0.00000 0.00139 0.00139 -1.78539 D38 -1.83597 0.00000 0.00000 0.00280 0.00280 -1.83317 D39 -0.00093 0.00000 0.00000 0.00096 0.00096 0.00003 D40 2.69544 0.00002 0.00000 0.00148 0.00148 2.69692 D41 1.79949 -0.00002 0.00000 0.00167 0.00167 1.80116 D42 1.75030 -0.00001 0.00000 0.00308 0.00308 1.75338 D43 -2.69785 -0.00001 0.00000 0.00124 0.00124 -2.69661 D44 -0.00148 0.00001 0.00000 0.00176 0.00176 0.00028 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005681 0.001800 NO RMS Displacement 0.001270 0.001200 NO Predicted change in Energy=-4.082254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211165 0.879688 0.111588 2 6 0 0.059218 0.555725 -0.325086 3 6 0 -0.918385 3.203976 -0.500177 4 6 0 -1.694151 2.188153 0.024969 5 1 0 -1.793755 0.142942 0.687615 6 1 0 -2.639226 2.432529 0.535965 7 1 0 -1.239910 4.249759 -0.397455 8 1 0 0.487461 -0.428201 -0.088314 9 6 0 0.713388 3.124056 0.849352 10 1 0 1.252820 3.870317 0.247198 11 1 0 0.088040 3.534365 1.655419 12 6 0 1.191097 1.829132 0.935457 13 1 0 2.110469 1.545419 0.401845 14 1 0 0.945425 1.209448 1.809967 15 1 0 0.508085 1.055676 -1.197022 16 1 0 -0.215761 3.017085 -1.326673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381851 0.000000 3 C 2.421217 2.828356 0.000000 4 C 1.397447 2.421087 1.381842 0.000000 5 H 1.101822 2.151619 3.398095 2.152187 0.000000 6 H 2.151922 3.397853 2.151747 1.101818 2.445409 7 H 3.408421 3.916486 1.098906 2.152905 4.283698 8 H 2.153106 1.098892 3.916470 3.408456 2.476332 9 C 3.047194 2.898892 2.119032 2.711414 3.898586 10 H 3.877303 3.569134 2.390965 3.400544 4.834141 11 H 3.334466 3.577084 2.401800 2.765296 3.997443 12 C 2.711286 2.119360 2.898475 3.046726 3.437151 13 H 3.400103 2.390722 3.569091 3.876890 4.158314 14 H 2.764799 2.402326 3.576128 3.333383 3.146462 15 H 2.167777 1.100775 2.671255 2.761451 3.111818 16 H 2.761863 2.671532 1.100775 2.167879 3.848132 6 7 8 9 10 6 H 0.000000 7 H 2.476224 0.000000 8 H 4.283651 4.996268 0.000000 9 C 3.437505 2.576258 3.680868 0.000000 10 H 4.159164 2.602548 4.378995 1.100219 0.000000 11 H 3.147253 2.547456 4.347651 1.099616 1.858134 12 C 3.898084 3.680474 2.576579 1.382914 2.154982 13 H 4.833689 4.379198 2.601842 2.155040 2.482867 14 H 3.996089 4.346481 2.548548 2.154611 3.101123 15 H 3.847667 3.727863 1.852445 2.916847 3.250016 16 H 3.111962 1.852516 3.728008 2.368511 2.315557 11 12 13 14 15 11 H 0.000000 12 C 2.154739 0.000000 13 H 3.101221 1.100217 0.000000 14 H 2.482787 1.099605 1.858228 0.000000 15 H 3.802204 2.369009 2.316000 3.042515 0.000000 16 H 3.041833 2.916798 3.250372 3.801896 2.094728 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 -1.256418 -0.696551 0.286646 2 6 0 -0.386326 -1.413528 -0.512351 3 6 0 -0.381036 1.414823 -0.512165 4 6 0 -1.253808 0.700893 0.286623 5 1 0 -1.845361 -1.219623 1.057070 6 1 0 -1.841110 1.225782 1.057059 7 1 0 -0.267710 2.498567 -0.369867 8 1 0 -0.276659 -2.497692 -0.370491 9 6 0 1.457357 0.688948 0.251847 10 1 0 2.003279 1.237544 -0.530133 11 1 0 1.303257 1.239604 1.191096 12 6 0 1.454649 -0.693963 0.252319 13 1 0 1.998412 -1.245318 -0.529223 14 1 0 1.298119 -1.243178 1.191995 15 1 0 -0.091423 -1.047069 -1.507562 16 1 0 -0.087312 1.047655 -1.507463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767105 3.8582994 2.4541766 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2004040247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654685159 A.U. after 12 cycles Convg = 0.2293D-08 -V/T = 1.0052 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 0.000019499 -0.000008481 -0.000015397 2 6 0.000061631 -0.000007621 -0.000003959 3 6 0.000023056 0.000064196 -0.000009152 4 6 -0.000042428 -0.000052264 0.000012701 5 1 -0.000018354 0.000007457 0.000009450 6 1 -0.000010228 0.000024048 0.000011484 7 1 0.000006640 0.000000931 -0.000009492 8 1 -0.000010059 0.000001512 0.000006958 9 6 -0.000017424 0.000015616 -0.000024179 10 1 0.000000487 0.000000290 -0.000005881 11 1 -0.000002663 -0.000000758 0.000022767 12 6 -0.000002528 -0.000025769 -0.000026750 13 1 0.000001672 0.000005210 0.000005321 14 1 0.000001914 -0.000020529 0.000013430 15 1 0.000000596 0.000007541 0.000010249 16 1 -0.000011811 -0.000011379 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064196 RMS 0.000020287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044777 RMS 0.000010491 Search for a saddle point. Step number 49 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 22 23 27 28 32 33 34 36 37 38 39 40 41 42 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06341 0.00049 0.00630 0.00929 0.01174 Eigenvalues --- 0.01425 0.01765 0.01974 0.02141 0.02435 Eigenvalues --- 0.02600 0.02811 0.03230 0.03774 0.03879 Eigenvalues --- 0.04848 0.05324 0.06112 0.06746 0.07090 Eigenvalues --- 0.07268 0.07743 0.08249 0.08623 0.10286 Eigenvalues --- 0.10975 0.11426 0.15985 0.27666 0.28019 Eigenvalues --- 0.31465 0.32080 0.33132 0.33310 0.33694 Eigenvalues --- 0.34874 0.38327 0.39706 0.45342 0.55919 Eigenvalues --- 0.63510 0.97895 Eigenvectors required to have negative eigenvalues: R5 R10 R15 R14 D40 1 0.46292 0.46078 0.22764 0.21046 0.20612 D43 D41 D32 D42 R11 1 -0.20363 -0.16732 0.16323 -0.14334 0.14265 RFO step: Lambda0=1.051420934D-08 Lambda=-9.18326522D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019251 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.00004 0.00000 0.00001 0.00001 2.61133 R2 2.64079 0.00002 0.00000 0.00007 0.00007 2.64086 R3 2.08214 0.00001 0.00000 0.00005 0.00005 2.08219 R4 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 4.00501 -0.00002 0.00000 -0.00015 -0.00015 4.00486 R6 4.53974 0.00000 0.00000 -0.00016 -0.00016 4.53958 R7 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08014 R8 2.61130 0.00004 0.00000 0.00005 0.00005 2.61135 R9 2.07663 0.00000 0.00000 -0.00004 -0.00004 2.07659 R10 4.00439 0.00000 0.00000 0.00042 0.00042 4.00482 R11 4.53874 0.00000 0.00000 0.00056 0.00056 4.53930 R12 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R13 2.08213 0.00002 0.00000 0.00005 0.00005 2.08219 R14 4.86842 0.00000 0.00000 0.00041 0.00041 4.86883 R15 4.86903 0.00000 0.00000 0.00003 0.00003 4.86906 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R17 2.07797 0.00002 0.00000 0.00004 0.00004 2.07801 R18 2.61333 0.00003 0.00000 0.00001 0.00001 2.61334 R19 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R20 2.07795 0.00002 0.00000 0.00006 0.00006 2.07801 A1 2.11492 0.00002 0.00000 0.00018 0.00018 2.11510 A2 2.08811 0.00001 0.00000 0.00010 0.00010 2.08821 A3 2.06660 -0.00003 0.00000 -0.00030 -0.00030 2.06631 A4 2.09450 -0.00001 0.00000 -0.00013 -0.00013 2.09437 A5 1.73369 -0.00001 0.00000 0.00006 0.00006 1.73375 A6 1.56529 0.00000 0.00000 0.00020 0.00020 1.56549 A7 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A8 1.47907 0.00000 0.00000 -0.00009 -0.00009 1.47898 A9 2.00251 0.00001 0.00000 0.00015 0.00015 2.00265 A10 1.55125 -0.00001 0.00000 -0.00020 -0.00020 1.55105 A11 2.09417 0.00001 0.00000 0.00024 0.00024 2.09441 A12 1.73408 -0.00001 0.00000 -0.00022 -0.00022 1.73386 A13 1.56609 -0.00001 0.00000 -0.00027 -0.00027 1.56581 A14 2.11633 -0.00001 0.00000 -0.00020 -0.00020 2.11613 A15 1.47846 0.00001 0.00000 0.00021 0.00021 1.47867 A16 2.00261 0.00000 0.00000 0.00003 0.00003 2.00264 A17 1.55104 0.00000 0.00000 0.00000 0.00000 1.55104 A18 2.01502 0.00001 0.00000 -0.00001 -0.00001 2.01501 A19 2.11512 -0.00001 0.00000 -0.00007 -0.00007 2.11505 A20 2.06619 0.00002 0.00000 0.00018 0.00018 2.06637 A21 2.08833 -0.00001 0.00000 -0.00014 -0.00014 2.08820 A22 1.57421 0.00000 0.00000 -0.00032 -0.00032 1.57390 A23 1.91875 0.00001 0.00000 0.00014 0.00014 1.91889 A24 1.38013 -0.00001 0.00000 -0.00038 -0.00038 1.37975 A25 1.32899 0.00000 0.00000 0.00025 0.00025 1.32924 A26 2.34786 0.00001 0.00000 0.00011 0.00010 2.34797 A27 2.01190 0.00001 0.00000 0.00012 0.00012 2.01202 A28 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A29 2.09463 -0.00001 0.00000 -0.00011 -0.00011 2.09452 A30 1.91888 0.00000 0.00000 -0.00007 -0.00007 1.91881 A31 1.57367 0.00000 0.00000 0.00014 0.00014 1.57381 A32 2.34799 0.00000 0.00000 -0.00010 -0.00010 2.34789 A33 1.37920 0.00000 0.00000 0.00029 0.00029 1.37948 A34 1.32973 -0.00001 0.00000 -0.00018 -0.00018 1.32955 A35 2.09430 0.00000 0.00000 -0.00009 -0.00009 2.09421 A36 2.09444 0.00001 0.00000 0.00014 0.00014 2.09458 A37 2.01207 -0.00001 0.00000 -0.00008 -0.00008 2.01200 A38 3.68143 0.00000 0.00000 0.00021 0.00021 3.68164 A39 2.09391 0.00000 0.00000 -0.00011 -0.00011 2.09380 D1 2.95126 0.00000 0.00000 0.00005 0.00005 2.95131 D2 1.04315 -0.00001 0.00000 -0.00007 -0.00007 1.04308 D3 1.48964 0.00000 0.00000 0.00003 0.00003 1.48967 D4 -0.60427 0.00000 0.00000 0.00014 0.00014 -0.60413 D5 -0.01134 0.00000 0.00000 0.00019 0.00019 -0.01116 D6 -1.91946 0.00000 0.00000 0.00007 0.00007 -1.91939 D7 -1.47296 0.00001 0.00000 0.00016 0.00016 -1.47280 D8 2.71631 0.00001 0.00000 0.00027 0.00027 2.71659 D9 -0.00015 0.00001 0.00000 0.00022 0.00022 0.00007 D10 -2.96499 0.00001 0.00000 0.00041 0.00041 -2.96458 D11 2.96460 0.00001 0.00000 0.00013 0.00013 2.96473 D12 -0.00024 0.00001 0.00000 0.00032 0.00032 0.00007 D13 -0.90530 0.00000 0.00000 0.00025 0.00025 -0.90505 D14 -3.03807 0.00001 0.00000 0.00030 0.00030 -3.03777 D15 1.21535 0.00000 0.00000 0.00022 0.00022 1.21557 D16 -0.91742 0.00000 0.00000 0.00028 0.00028 -0.91715 D17 -2.95121 0.00000 0.00000 -0.00002 -0.00002 -2.95123 D18 0.01143 0.00000 0.00000 -0.00018 -0.00018 0.01125 D19 -1.04300 0.00001 0.00000 -0.00004 -0.00004 -1.04305 D20 1.91963 0.00000 0.00000 -0.00020 -0.00020 1.91943 D21 -1.48980 0.00000 0.00000 0.00004 0.00004 -1.48975 D22 1.47284 0.00000 0.00000 -0.00012 -0.00012 1.47272 D23 0.60444 0.00000 0.00000 -0.00022 -0.00022 0.60422 D24 -2.71611 0.00000 0.00000 -0.00038 -0.00038 -2.71649 D25 3.03710 -0.00001 0.00000 0.00010 0.00010 3.03720 D26 0.90423 0.00000 0.00000 0.00018 0.00018 0.90440 D27 0.91627 0.00001 0.00000 0.00033 0.00033 0.91660 D28 -1.21660 0.00001 0.00000 0.00040 0.00040 -1.21620 D29 0.00058 0.00001 0.00000 -0.00019 -0.00019 0.00039 D30 -0.04720 0.00000 0.00000 -0.00038 -0.00038 -0.04757 D31 1.78600 0.00000 0.00000 -0.00010 -0.00010 1.78590 D32 -1.80030 0.00000 0.00000 -0.00018 -0.00018 -1.80047 D33 0.04912 0.00000 0.00000 -0.00040 -0.00040 0.04872 D34 0.00135 0.00000 0.00000 -0.00059 -0.00059 0.00075 D35 1.83454 0.00000 0.00000 -0.00032 -0.00032 1.83423 D36 -1.75175 -0.00001 0.00000 -0.00039 -0.00039 -1.75215 D37 -1.78539 0.00000 0.00000 0.00010 0.00010 -1.78529 D38 -1.83317 0.00000 0.00000 -0.00009 -0.00009 -1.83325 D39 0.00003 0.00000 0.00000 0.00019 0.00019 0.00022 D40 2.69692 0.00000 0.00000 0.00011 0.00011 2.69703 D41 1.80116 0.00001 0.00000 -0.00004 -0.00004 1.80112 D42 1.75338 0.00000 0.00000 -0.00023 -0.00023 1.75315 D43 -2.69661 0.00001 0.00000 0.00005 0.00005 -2.69656 D44 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00025 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.065965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1194 -DE/DX = 0.0 ! ! R6 R(2,14) 2.4023 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 2.119 -DE/DX = 0.0 ! ! R11 R(3,11) 2.4018 -DE/DX = 0.0 ! ! R12 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R14 R(7,9) 2.5763 -DE/DX = 0.0 ! ! R15 R(8,12) 2.5766 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6397 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4077 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0063 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3328 -DE/DX = 0.0 ! ! A6 A(1,2,14) 89.6844 -DE/DX = 0.0 ! ! A7 A(1,2,15) 121.2461 -DE/DX = 0.0 ! ! A8 A(8,2,14) 84.7442 -DE/DX = 0.0 ! ! A9 A(8,2,15) 114.7353 -DE/DX = 0.0 ! ! A10 A(12,2,15) 88.8802 -DE/DX = 0.0 ! ! A11 A(4,3,7) 119.987 -DE/DX = 0.0 ! ! A12 A(4,3,9) 99.3552 -DE/DX = 0.0 ! ! A13 A(4,3,11) 89.7301 -DE/DX = 0.0 ! ! A14 A(4,3,16) 121.2566 -DE/DX = 0.0 ! ! A15 A(7,3,11) 84.7097 -DE/DX = 0.0 ! ! A16 A(7,3,16) 114.741 -DE/DX = 0.0 ! ! A17 A(9,3,16) 88.8681 -DE/DX = 0.0 ! ! A18 A(11,3,16) 115.4519 -DE/DX = 0.0 ! ! A19 A(1,4,3) 121.1874 -DE/DX = 0.0 ! ! A20 A(1,4,6) 118.3839 -DE/DX = 0.0 ! ! A21 A(3,4,6) 119.6527 -DE/DX = 0.0 ! ! A22 A(3,9,10) 90.1958 -DE/DX = 0.0 ! ! A23 A(3,9,12) 109.9362 -DE/DX = 0.0 ! ! A24 A(7,9,10) 79.0756 -DE/DX = 0.0 ! ! A25 A(7,9,11) 76.1453 -DE/DX = 0.0 ! ! A26 A(7,9,12) 134.5227 -DE/DX = 0.0 ! ! A27 A(10,9,11) 115.2731 -DE/DX = 0.0 ! ! A28 A(10,9,12) 119.9893 -DE/DX = 0.0 ! ! A29 A(11,9,12) 120.0135 -DE/DX = 0.0 ! ! A30 A(2,12,9) 109.9437 -DE/DX = 0.0 ! ! A31 A(2,12,13) 90.1645 -DE/DX = 0.0 ! ! A32 A(8,12,9) 134.5298 -DE/DX = 0.0 ! ! A33 A(8,12,13) 79.0222 -DE/DX = 0.0 ! ! A34 A(8,12,14) 76.1879 -DE/DX = 0.0 ! ! A35 A(9,12,13) 119.9948 -DE/DX = 0.0 ! ! A36 A(9,12,14) 120.0023 -DE/DX = 0.0 ! ! A37 A(13,12,14) 115.2833 -DE/DX = 0.0 ! ! A38 L(14,2,15,1,-1) 210.9305 -DE/DX = 0.0 ! ! A39 L(14,2,15,1,-2) 119.9723 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0947 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.768 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 85.3502 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -34.6221 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) -0.65 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -109.9767 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -84.3945 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 155.6332 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0085 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.8815 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8591 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0139 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -51.8698 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) -174.0687 -DE/DX = 0.0 ! ! D15 D(15,2,12,9) 69.6343 -DE/DX = 0.0 ! ! D16 D(15,2,12,13) -52.5645 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) -169.0916 -DE/DX = 0.0 ! ! D18 D(7,3,4,6) 0.6548 -DE/DX = 0.0 ! ! D19 D(9,3,4,1) -59.7597 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) 109.9868 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) -85.3592 -DE/DX = 0.0 ! ! D22 D(11,3,4,6) 84.3873 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 34.6321 -DE/DX = 0.0 ! ! D24 D(16,3,4,6) -155.6214 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) 174.0129 -DE/DX = 0.0 ! ! D26 D(4,3,9,12) 51.8083 -DE/DX = 0.0 ! ! D27 D(16,3,9,10) 52.4984 -DE/DX = 0.0 ! ! D28 D(16,3,9,12) -69.7061 -DE/DX = 0.0 ! ! D29 D(3,9,12,2) 0.0333 -DE/DX = 0.0 ! ! D30 D(3,9,12,8) -2.7041 -DE/DX = 0.0 ! ! D31 D(3,9,12,13) 102.3303 -DE/DX = 0.0 ! ! D32 D(3,9,12,14) -103.1495 -DE/DX = 0.0 ! ! D33 D(7,9,12,2) 2.8146 -DE/DX = 0.0 ! ! D34 D(7,9,12,8) 0.0772 -DE/DX = 0.0 ! ! D35 D(7,9,12,13) 105.1116 -DE/DX = 0.0 ! ! D36 D(7,9,12,14) -100.3682 -DE/DX = 0.0 ! ! D37 D(10,9,12,2) -102.2952 -DE/DX = 0.0 ! ! D38 D(10,9,12,8) -105.0326 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 0.0018 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.522 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1988 -DE/DX = 0.0 ! ! D42 D(11,9,12,8) 100.4613 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -154.5043 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 0.016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211165 0.879688 0.111588 2 6 0 0.059218 0.555725 -0.325086 3 6 0 -0.918385 3.203976 -0.500177 4 6 0 -1.694151 2.188153 0.024969 5 1 0 -1.793755 0.142942 0.687615 6 1 0 -2.639226 2.432529 0.535965 7 1 0 -1.239910 4.249759 -0.397455 8 1 0 0.487461 -0.428201 -0.088314 9 6 0 0.713388 3.124056 0.849352 10 1 0 1.252820 3.870317 0.247198 11 1 0 0.088040 3.534365 1.655419 12 6 0 1.191097 1.829132 0.935457 13 1 0 2.110469 1.545419 0.401845 14 1 0 0.945425 1.209448 1.809967 15 1 0 0.508085 1.055676 -1.197022 16 1 0 -0.215761 3.017085 -1.326673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381851 0.000000 3 C 2.421217 2.828356 0.000000 4 C 1.397447 2.421087 1.381842 0.000000 5 H 1.101822 2.151619 3.398095 2.152187 0.000000 6 H 2.151922 3.397853 2.151747 1.101818 2.445409 7 H 3.408421 3.916486 1.098906 2.152905 4.283698 8 H 2.153106 1.098892 3.916470 3.408456 2.476332 9 C 3.047194 2.898892 2.119032 2.711414 3.898586 10 H 3.877303 3.569134 2.390965 3.400544 4.834141 11 H 3.334466 3.577084 2.401800 2.765296 3.997443 12 C 2.711286 2.119360 2.898475 3.046726 3.437151 13 H 3.400103 2.390722 3.569091 3.876890 4.158314 14 H 2.764799 2.402326 3.576128 3.333383 3.146462 15 H 2.167777 1.100775 2.671255 2.761451 3.111818 16 H 2.761863 2.671532 1.100775 2.167879 3.848132 6 7 8 9 10 6 H 0.000000 7 H 2.476224 0.000000 8 H 4.283651 4.996268 0.000000 9 C 3.437505 2.576258 3.680868 0.000000 10 H 4.159164 2.602548 4.378995 1.100219 0.000000 11 H 3.147253 2.547456 4.347651 1.099616 1.858134 12 C 3.898084 3.680474 2.576579 1.382914 2.154982 13 H 4.833689 4.379198 2.601842 2.155040 2.482867 14 H 3.996089 4.346481 2.548548 2.154611 3.101123 15 H 3.847667 3.727863 1.852445 2.916847 3.250016 16 H 3.111962 1.852516 3.728008 2.368511 2.315557 11 12 13 14 15 11 H 0.000000 12 C 2.154739 0.000000 13 H 3.101221 1.100217 0.000000 14 H 2.482787 1.099605 1.858228 0.000000 15 H 3.802204 2.369009 2.316000 3.042515 0.000000 16 H 3.041833 2.916798 3.250372 3.801896 2.094728 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 -1.256418 -0.696551 0.286646 2 6 0 -0.386326 -1.413528 -0.512351 3 6 0 -0.381036 1.414823 -0.512165 4 6 0 -1.253808 0.700893 0.286623 5 1 0 -1.845361 -1.219623 1.057070 6 1 0 -1.841110 1.225782 1.057059 7 1 0 -0.267710 2.498567 -0.369867 8 1 0 -0.276659 -2.497692 -0.370491 9 6 0 1.457357 0.688948 0.251847 10 1 0 2.003279 1.237544 -0.530133 11 1 0 1.303257 1.239604 1.191096 12 6 0 1.454649 -0.693963 0.252319 13 1 0 1.998412 -1.245318 -0.529223 14 1 0 1.298119 -1.243178 1.191995 15 1 0 -0.091423 -1.047069 -1.507562 16 1 0 -0.087312 1.047655 -1.507463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767105 3.8582994 2.4541766 ********************************************************************** 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) Virtual (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 -- -1.36478 -1.17081 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165086 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169176 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169112 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212123 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895398 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891995 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212120 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895362 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.890083 0.000000 16 H 0.000000 0.000000 0.000000 0.890056 Mulliken atomic charges: 1 1 C -0.165086 2 C -0.169176 3 C -0.169112 4 C -0.165150 5 H 0.121472 6 H 0.121456 7 H 0.102359 8 H 0.102377 9 C -0.212123 10 H 0.104602 11 H 0.108005 12 C -0.212120 13 H 0.104638 14 H 0.107996 15 H 0.109917 16 H 0.109944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043614 2 C 0.043117 3 C 0.043192 4 C -0.043694 9 C 0.000484 12 C 0.000515 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= -0.0011 Z= -0.1267 Tot= 0.5604 N-N= 1.422004040247D+02 E-N=-2.403682589530D+02 KE=-2.140096424485D+01 1|1|UNPC-CHWS-LAP64|FTS|RAM1|ZDO|C6H10|JRC10|05-Feb-2013|0||# opt=(cal cfc,ts,noeigen) freq am1 geom=connectivity||diels_alder_ts_v7||0,1|C,- 1.2111653687,0.8796880259,0.1115883482|C,0.0592181257,0.5557246934,-0. 3250864132|C,-0.9183850241,3.2039757728,-0.5001769448|C,-1.694150871,2 .1881528304,0.0249693378|H,-1.7937554535,0.1429419824,0.6876148814|H,- 2.6392260807,2.432528621,0.5359652943|H,-1.23990983,4.2497594829,-0.39 74548727|H,0.4874611039,-0.4282007334,-0.0883136409|C,0.7133876486,3.1 240564666,0.8493522987|H,1.2528203825,3.8703170381,0.247197654|H,0.088 0404376,3.5343654004,1.6554189704|C,1.1910973552,1.8291319598,0.935456 8508|H,2.1104688016,1.5454185833,0.4018453667|H,0.945425193,1.20944824 71,1.8099670856|H,0.5080854619,1.0556763979,-1.1970222326|H,-0.2157608 919,3.0170845214,-1.3266729238||Version=EM64W-G09RevC.01|State=1-A|HF= 0.1116547|RMSD=2.293e-009|RMSF=2.029e-005|Dipole=0.2055051,0.0771801,0 .0207075|PG=C01 [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:35:18 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\diels_alder_ts_v7.chk ----------------- diels_alder_ts_v7 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2111653687,0.8796880259,0.1115883482 C,0,0.0592181257,0.5557246934,-0.3250864132 C,0,-0.9183850241,3.2039757728,-0.5001769448 C,0,-1.694150871,2.1881528304,0.0249693378 H,0,-1.7937554535,0.1429419824,0.6876148814 H,0,-2.6392260807,2.432528621,0.5359652943 H,0,-1.23990983,4.2497594829,-0.3974548727 H,0,0.4874611039,-0.4282007334,-0.0883136409 C,0,0.7133876486,3.1240564666,0.8493522987 H,0,1.2528203825,3.8703170381,0.247197654 H,0,0.0880404376,3.5343654004,1.6554189704 C,0,1.1910973552,1.8291319598,0.9354568508 H,0,2.1104688016,1.5454185833,0.4018453667 H,0,0.945425193,1.2094482471,1.8099670856 H,0,0.5080854619,1.0556763979,-1.1970222326 H,0,-0.2157608919,3.0170845214,-1.3266729238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1194 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.4023 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.119 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.4018 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R14 R(7,9) 2.5763 calculate D2E/DX2 analytically ! ! R15 R(8,12) 2.5766 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1759 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6397 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.4077 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0063 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3328 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 89.6844 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 121.2461 calculate D2E/DX2 analytically ! ! A8 A(8,2,14) 84.7442 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 114.7353 calculate D2E/DX2 analytically ! ! A10 A(12,2,15) 88.8802 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 119.987 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 99.3552 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 89.7301 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 121.2566 calculate D2E/DX2 analytically ! ! A15 A(7,3,11) 84.7097 calculate D2E/DX2 analytically ! ! A16 A(7,3,16) 114.741 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 88.8681 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 115.4519 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 121.1874 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 118.3839 calculate D2E/DX2 analytically ! ! A21 A(3,4,6) 119.6527 calculate D2E/DX2 analytically ! ! A22 A(3,9,10) 90.1958 calculate D2E/DX2 analytically ! ! A23 A(3,9,12) 109.9362 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 79.0756 calculate D2E/DX2 analytically ! ! A25 A(7,9,11) 76.1453 calculate D2E/DX2 analytically ! ! A26 A(7,9,12) 134.5227 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 115.2731 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 119.9893 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 120.0135 calculate D2E/DX2 analytically ! ! A30 A(2,12,9) 109.9437 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 90.1645 calculate D2E/DX2 analytically ! ! A32 A(8,12,9) 134.5298 calculate D2E/DX2 analytically ! ! A33 A(8,12,13) 79.0222 calculate D2E/DX2 analytically ! ! A34 A(8,12,14) 76.1879 calculate D2E/DX2 analytically ! ! A35 A(9,12,13) 119.9948 calculate D2E/DX2 analytically ! ! A36 A(9,12,14) 120.0023 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 115.2833 calculate D2E/DX2 analytically ! ! A38 L(14,2,15,1,-1) 210.9305 calculate D2E/DX2 analytically ! ! A39 L(14,2,15,1,-2) 119.9723 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0947 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.768 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 85.3502 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -34.6221 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) -0.65 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -109.9767 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -84.3945 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 155.6332 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0085 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -169.8815 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.8591 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0139 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -51.8698 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) -174.0687 calculate D2E/DX2 analytically ! ! D15 D(15,2,12,9) 69.6343 calculate D2E/DX2 analytically ! ! D16 D(15,2,12,13) -52.5645 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,1) -169.0916 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,6) 0.6548 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,1) -59.7597 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,6) 109.9868 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,1) -85.3592 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,6) 84.3873 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 34.6321 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,6) -155.6214 calculate D2E/DX2 analytically ! ! D25 D(4,3,9,10) 174.0129 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,12) 51.8083 calculate D2E/DX2 analytically ! ! D27 D(16,3,9,10) 52.4984 calculate D2E/DX2 analytically ! ! D28 D(16,3,9,12) -69.7061 calculate D2E/DX2 analytically ! ! D29 D(3,9,12,2) 0.0333 calculate D2E/DX2 analytically ! ! D30 D(3,9,12,8) -2.7041 calculate D2E/DX2 analytically ! ! D31 D(3,9,12,13) 102.3303 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,14) -103.1495 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,2) 2.8146 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,8) 0.0772 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,13) 105.1116 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,14) -100.3682 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,2) -102.2952 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,8) -105.0326 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0018 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.522 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.1988 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,8) 100.4613 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -154.5043 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 0.016 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 -1.211165 0.879688 0.111588 2 6 0 0.059218 0.555725 -0.325086 3 6 0 -0.918385 3.203976 -0.500177 4 6 0 -1.694151 2.188153 0.024969 5 1 0 -1.793755 0.142942 0.687615 6 1 0 -2.639226 2.432529 0.535965 7 1 0 -1.239910 4.249759 -0.397455 8 1 0 0.487461 -0.428201 -0.088314 9 6 0 0.713388 3.124056 0.849352 10 1 0 1.252820 3.870317 0.247198 11 1 0 0.088040 3.534365 1.655419 12 6 0 1.191097 1.829132 0.935457 13 1 0 2.110469 1.545419 0.401845 14 1 0 0.945425 1.209448 1.809967 15 1 0 0.508085 1.055676 -1.197022 16 1 0 -0.215761 3.017085 -1.326673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381851 0.000000 3 C 2.421217 2.828356 0.000000 4 C 1.397447 2.421087 1.381842 0.000000 5 H 1.101822 2.151619 3.398095 2.152187 0.000000 6 H 2.151922 3.397853 2.151747 1.101818 2.445409 7 H 3.408421 3.916486 1.098906 2.152905 4.283698 8 H 2.153106 1.098892 3.916470 3.408456 2.476332 9 C 3.047194 2.898892 2.119032 2.711414 3.898586 10 H 3.877303 3.569134 2.390965 3.400544 4.834141 11 H 3.334466 3.577084 2.401800 2.765296 3.997443 12 C 2.711286 2.119360 2.898475 3.046726 3.437151 13 H 3.400103 2.390722 3.569091 3.876890 4.158314 14 H 2.764799 2.402326 3.576128 3.333383 3.146462 15 H 2.167777 1.100775 2.671255 2.761451 3.111818 16 H 2.761863 2.671532 1.100775 2.167879 3.848132 6 7 8 9 10 6 H 0.000000 7 H 2.476224 0.000000 8 H 4.283651 4.996268 0.000000 9 C 3.437505 2.576258 3.680868 0.000000 10 H 4.159164 2.602548 4.378995 1.100219 0.000000 11 H 3.147253 2.547456 4.347651 1.099616 1.858134 12 C 3.898084 3.680474 2.576579 1.382914 2.154982 13 H 4.833689 4.379198 2.601842 2.155040 2.482867 14 H 3.996089 4.346481 2.548548 2.154611 3.101123 15 H 3.847667 3.727863 1.852445 2.916847 3.250016 16 H 3.111962 1.852516 3.728008 2.368511 2.315557 11 12 13 14 15 11 H 0.000000 12 C 2.154739 0.000000 13 H 3.101221 1.100217 0.000000 14 H 2.482787 1.099605 1.858228 0.000000 15 H 3.802204 2.369009 2.316000 3.042515 0.000000 16 H 3.041833 2.916798 3.250372 3.801896 2.094728 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 -1.256418 -0.696551 0.286646 2 6 0 -0.386326 -1.413528 -0.512351 3 6 0 -0.381036 1.414823 -0.512165 4 6 0 -1.253808 0.700893 0.286623 5 1 0 -1.845361 -1.219623 1.057070 6 1 0 -1.841110 1.225782 1.057059 7 1 0 -0.267710 2.498567 -0.369867 8 1 0 -0.276659 -2.497692 -0.370491 9 6 0 1.457357 0.688948 0.251847 10 1 0 2.003279 1.237544 -0.530133 11 1 0 1.303257 1.239604 1.191096 12 6 0 1.454649 -0.693963 0.252319 13 1 0 1.998412 -1.245318 -0.529223 14 1 0 1.298119 -1.243178 1.191995 15 1 0 -0.091423 -1.047069 -1.507562 16 1 0 -0.087312 1.047655 -1.507463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767105 3.8582994 2.4541766 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2004040247 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\diels_alder_ts_v7.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654685159 A.U. after 2 cycles Convg = 0.5201D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.36D-07 Max=1.82D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.63D-08 Max=3.53D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.21D-09 Max=4.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36478 -1.17081 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165086 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169176 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169112 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878544 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212123 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895398 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891995 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212120 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895362 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.890083 0.000000 16 H 0.000000 0.000000 0.000000 0.890056 Mulliken atomic charges: 1 1 C -0.165086 2 C -0.169176 3 C -0.169112 4 C -0.165150 5 H 0.121472 6 H 0.121456 7 H 0.102359 8 H 0.102377 9 C -0.212123 10 H 0.104602 11 H 0.108005 12 C -0.212120 13 H 0.104638 14 H 0.107996 15 H 0.109917 16 H 0.109944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043614 2 C 0.043117 3 C 0.043192 4 C -0.043694 9 C 0.000483 12 C 0.000515 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168857 2 C -0.032874 3 C -0.032769 4 C -0.168987 5 H 0.101547 6 H 0.101528 7 H 0.067296 8 H 0.067309 9 C -0.129087 10 H 0.064599 11 H 0.052446 12 C -0.129017 13 H 0.064635 14 H 0.052400 15 H 0.044888 16 H 0.044905 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067310 2 C 0.079322 3 C 0.079433 4 C -0.067459 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012043 10 H 0.000000 11 H 0.000000 12 C -0.011982 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= -0.0011 Z= -0.1267 Tot= 0.5604 N-N= 1.422004040247D+02 E-N=-2.403682589535D+02 KE=-2.140096424479D+01 Exact polarizability: 66.769 0.019 74.359 -8.389 0.018 41.023 Approx polarizability: 55.354 0.018 63.266 -7.297 0.014 28.360 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 --- -956.4361 -4.8154 -2.9892 -0.9981 -0.0032 0.0151 Low frequencies --- 0.1451 147.1052 246.5917 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.4361 147.1052 246.5917 Red. masses -- 6.2246 1.9525 4.8572 Frc consts -- 3.3549 0.0249 0.1740 IR Inten -- 5.6166 0.2691 0.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 2 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 3 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 4 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 5 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.09 0.11 -0.22 0.03 -0.09 7 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 9 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 10 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 11 1 0.22 -0.06 0.09 0.22 0.23 -0.29 -0.19 -0.27 0.02 12 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 13 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 14 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 16 1 -0.27 0.08 -0.16 -0.10 0.12 0.02 -0.07 0.14 -0.02 4 5 6 A A A Frequencies -- 272.3382 389.6349 422.0846 Red. masses -- 2.8223 2.8257 2.0646 Frc consts -- 0.1233 0.2527 0.2167 IR Inten -- 0.4638 0.0433 2.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.09 -0.10 0.00 0.06 0.11 -0.03 0.12 2 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 3 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.01 -0.35 7 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 8 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 9 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 10 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 11 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 14 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 15 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 16 1 -0.12 -0.12 -0.14 -0.02 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 505.9326 629.6568 685.4140 Red. masses -- 3.5559 2.0822 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8471 0.5529 1.2976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 0.07 -0.07 0.00 0.00 0.01 4 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 -0.06 -0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 0.25 -0.07 0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 0.05 8 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 0.05 9 6 0.26 0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 0.03 0.11 0.03 0.01 0.03 0.38 0.11 0.29 11 1 0.24 0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 12 6 -0.26 0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 14 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 15 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 16 1 -0.02 -0.18 0.02 0.09 0.48 -0.19 0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.4951 816.7917 876.3007 Red. masses -- 1.1438 1.2526 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2820 0.3664 0.3655 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 -0.02 0.03 0.01 0.00 0.00 5 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 7 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 8 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 10 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 11 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 12 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 14 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1879 923.1942 938.4100 Red. masses -- 1.2158 1.1516 1.0718 Frc consts -- 0.6013 0.5783 0.5561 IR Inten -- 2.3378 29.1540 0.9479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 5 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 1 -0.08 0.02 -0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 7 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 9 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 10 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 12 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 13 1 0.29 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 14 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.2956 992.5291 1046.3933 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8325 0.7454 0.6987 IR Inten -- 4.6396 2.4758 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 3 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.04 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 1 0.15 -0.02 0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 8 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 10 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 11 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 13 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 14 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5135 1100.6214 1101.1270 Red. masses -- 1.5751 1.2086 1.3578 Frc consts -- 1.0996 0.8626 0.9700 IR Inten -- 0.1027 34.8122 0.4617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 2 6 -0.04 0.09 -0.05 0.07 0.02 0.05 -0.05 -0.06 -0.02 3 6 0.04 0.09 0.05 0.06 -0.01 0.04 0.06 -0.06 0.03 4 6 0.01 -0.06 -0.08 0.00 -0.02 -0.03 -0.02 0.04 0.01 5 1 -0.01 -0.21 -0.02 0.01 0.03 0.00 0.00 0.14 0.04 6 1 0.01 -0.21 0.02 0.01 -0.06 0.01 0.00 0.13 -0.04 7 1 0.21 0.11 -0.36 -0.22 0.04 -0.12 -0.41 0.00 0.00 8 1 -0.21 0.11 0.36 -0.30 -0.04 -0.12 0.35 -0.01 -0.03 9 6 0.04 -0.01 0.01 0.04 0.00 0.02 0.08 -0.02 0.03 10 1 -0.12 0.04 -0.06 -0.28 0.08 -0.14 -0.31 0.11 -0.15 11 1 -0.19 0.01 -0.04 -0.32 0.10 -0.10 -0.34 0.05 -0.09 12 6 -0.04 -0.01 -0.01 0.05 0.01 0.02 -0.07 -0.01 -0.02 13 1 0.12 0.04 0.06 -0.34 -0.10 -0.17 0.24 0.09 0.11 14 1 0.20 0.01 0.04 -0.38 -0.11 -0.12 0.26 0.03 0.06 15 1 0.37 -0.22 -0.02 -0.36 -0.07 -0.12 0.20 0.18 0.13 16 1 -0.37 -0.22 0.02 -0.31 0.03 -0.09 -0.28 0.19 -0.16 22 23 24 A A A Frequencies -- 1170.6109 1208.2923 1267.9775 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1933 1.0292 1.1076 IR Inten -- 0.0803 0.2403 0.4090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 3 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.12 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 11 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 14 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 16 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6866 1370.8675 1393.0877 Red. masses -- 1.1963 1.2490 1.1026 Frc consts -- 1.2916 1.3830 1.2608 IR Inten -- 0.0217 0.4083 0.7355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 2 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 3 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 4 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 5 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 6 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 7 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.21 -0.02 0.40 8 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.21 -0.03 -0.40 9 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 10 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 11 1 0.07 0.38 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 12 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 13 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 14 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 15 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.5868 1484.1455 1540.6388 Red. masses -- 1.1156 1.8387 3.7969 Frc consts -- 1.2802 2.3863 5.3098 IR Inten -- 0.2890 0.9723 3.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 2 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 3 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 4 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 5 1 -0.02 0.06 0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 6 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 7 1 0.10 0.01 -0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 8 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 9 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 10 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 11 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 12 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 13 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 14 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 15 1 -0.08 0.18 0.04 -0.02 0.42 0.07 0.19 0.02 0.08 16 1 0.08 0.18 -0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.7763 1720.5006 3144.7310 Red. masses -- 6.6530 8.8681 1.0978 Frc consts -- 11.1926 15.4664 6.3964 IR Inten -- 3.8884 0.0627 0.0028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.19 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 8 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 9 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 10 1 0.05 -0.03 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 11 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.24 -0.26 -0.34 14 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.37 15 1 0.07 0.21 -0.09 0.12 0.17 0.01 -0.05 -0.06 0.17 16 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 34 35 36 A A A Frequencies -- 3149.1410 3150.6511 3174.2592 Red. masses -- 1.0938 1.0916 1.1085 Frc consts -- 6.3912 6.3841 6.5805 IR Inten -- 3.0234 0.7589 7.7235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 6 1 -0.14 0.13 0.18 0.18 -0.17 -0.24 -0.03 0.03 0.04 7 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 8 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 10 1 -0.02 -0.03 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 11 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 13 1 -0.02 0.03 0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 14 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 15 1 0.16 0.18 -0.52 0.14 0.16 -0.45 0.00 0.00 -0.01 16 1 0.16 -0.18 -0.52 -0.14 0.16 0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6915 3183.5844 3187.3482 Red. masses -- 1.0850 1.0857 1.0508 Frc consts -- 6.4427 6.4835 6.2898 IR Inten -- 12.4346 42.1770 18.2760 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 3 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.01 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.43 0.35 0.31 -0.45 0.04 0.04 -0.06 6 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 7 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 8 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 10 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 11 1 0.00 -0.01 -0.02 -0.01 0.02 0.05 0.09 -0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 13 1 0.00 0.01 0.01 0.05 -0.05 -0.07 -0.19 0.18 0.28 14 1 0.00 -0.02 0.03 -0.01 -0.02 0.05 0.09 0.28 -0.49 15 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.07 16 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.07 40 41 42 A A A Frequencies -- 3195.9018 3197.7997 3198.5953 Red. masses -- 1.0519 1.0549 1.0503 Frc consts -- 6.3300 6.3558 6.3313 IR Inten -- 2.7461 4.4122 40.0692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 1 0.05 0.48 0.07 0.07 0.61 0.09 0.04 0.34 0.05 8 1 -0.05 0.46 -0.07 0.06 -0.60 0.09 -0.04 0.37 -0.05 9 6 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 10 1 -0.14 -0.13 0.20 0.05 0.05 -0.07 0.19 0.18 -0.28 11 1 0.05 -0.16 -0.28 -0.01 0.04 0.07 -0.06 0.20 0.35 12 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.03 0.01 13 1 0.14 -0.14 -0.21 0.03 -0.03 -0.05 -0.19 0.19 0.28 14 1 -0.05 -0.16 0.28 -0.01 -0.02 0.04 0.06 0.20 -0.35 15 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.21 16 1 0.08 -0.11 -0.26 0.08 -0.13 -0.29 0.06 -0.08 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 412.35106 467.75562 735.37546 X 0.99964 0.00080 -0.02693 Y -0.00080 1.00000 0.00006 Z 0.02693 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18517 0.11778 Rotational constants (GHZ): 4.37671 3.85830 2.45418 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.2 (Joules/Mol) 88.86860 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.65 354.79 391.83 560.60 607.28 (Kelvin) 727.92 905.93 986.16 1049.58 1175.18 1260.80 1318.19 1328.27 1350.16 1416.18 1428.03 1505.52 1566.13 1583.55 1584.27 1684.25 1738.46 1824.33 1947.65 1972.37 2004.34 2007.94 2135.35 2216.63 2431.21 2475.41 4524.56 4530.91 4533.08 4567.05 4567.67 4580.46 4585.88 4598.18 4600.91 4602.06 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.925 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207985D-51 -51.681969 -119.002130 Total V=0 0.287800D+14 13.459091 30.990701 Vib (Bot) 0.527825D-64 -64.277510 -148.004436 Vib (Bot) 1 0.137954D+01 0.139733 0.321747 Vib (Bot) 2 0.792748D+00 -0.100865 -0.232250 Vib (Bot) 3 0.708789D+00 -0.149483 -0.344197 Vib (Bot) 4 0.460888D+00 -0.336405 -0.774600 Vib (Bot) 5 0.415342D+00 -0.381595 -0.878654 Vib (Bot) 6 0.323137D+00 -0.490613 -1.129678 Vib (V=0) 0.730381D+01 0.863549 1.988396 Vib (V=0) 1 0.196735D+01 0.293882 0.676688 Vib (V=0) 2 0.143726D+01 0.157534 0.362736 Vib (V=0) 3 0.136740D+01 0.135895 0.312911 Vib (V=0) 4 0.118001D+01 0.071887 0.165525 Vib (V=0) 5 0.115001D+01 0.060700 0.139768 Vib (V=0) 6 0.109533D+01 0.039545 0.091056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129744 11.811672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019499 -0.000008481 -0.000015398 2 6 0.000061632 -0.000007621 -0.000003959 3 6 0.000023056 0.000064195 -0.000009152 4 6 -0.000042429 -0.000052264 0.000012702 5 1 -0.000018354 0.000007457 0.000009449 6 1 -0.000010228 0.000024048 0.000011484 7 1 0.000006641 0.000000931 -0.000009492 8 1 -0.000010059 0.000001512 0.000006958 9 6 -0.000017425 0.000015616 -0.000024180 10 1 0.000000487 0.000000290 -0.000005880 11 1 -0.000002663 -0.000000758 0.000022767 12 6 -0.000002527 -0.000025769 -0.000026750 13 1 0.000001672 0.000005210 0.000005321 14 1 0.000001914 -0.000020529 0.000013430 15 1 0.000000596 0.000007541 0.000010249 16 1 -0.000011811 -0.000011379 0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064195 RMS 0.000020287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044777 RMS 0.000010491 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06636 0.00109 0.00658 0.00957 0.01183 Eigenvalues --- 0.01321 0.01393 0.01748 0.01852 0.01962 Eigenvalues --- 0.02197 0.02380 0.02460 0.03456 0.03800 Eigenvalues --- 0.04013 0.04499 0.04560 0.05678 0.06617 Eigenvalues --- 0.06806 0.07573 0.07685 0.08358 0.10096 Eigenvalues --- 0.11542 0.11587 0.15710 0.29831 0.30446 Eigenvalues --- 0.30896 0.32486 0.35326 0.35808 0.35843 Eigenvalues --- 0.35890 0.36168 0.36354 0.45028 0.58517 Eigenvalues --- 0.61044 0.71554 Eigenvectors required to have negative eigenvalues: R10 R5 R14 R15 D43 1 0.45689 0.45256 0.22071 0.21664 -0.19332 D40 R11 R6 D41 D32 1 0.19189 0.15692 0.15447 -0.14516 0.14353 Angle between quadratic step and forces= 77.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029974 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 0.00004 0.00000 0.00002 0.00002 2.61134 R2 2.64079 0.00002 0.00000 0.00006 0.00006 2.64085 R3 2.08214 0.00001 0.00000 0.00004 0.00004 2.08218 R4 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 4.00501 -0.00002 0.00000 -0.00018 -0.00018 4.00483 R6 4.53974 0.00000 0.00000 -0.00034 -0.00034 4.53940 R7 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08015 R8 2.61130 0.00004 0.00000 0.00004 0.00004 2.61134 R9 2.07663 0.00000 0.00000 -0.00004 -0.00004 2.07659 R10 4.00439 0.00000 0.00000 0.00044 0.00044 4.00483 R11 4.53874 0.00000 0.00000 0.00066 0.00066 4.53940 R12 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R13 2.08213 0.00002 0.00000 0.00004 0.00004 2.08218 R14 4.86842 0.00000 0.00000 0.00049 0.00049 4.86891 R15 4.86903 0.00000 0.00000 -0.00012 -0.00012 4.86891 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R17 2.07797 0.00002 0.00000 0.00004 0.00004 2.07801 R18 2.61333 0.00003 0.00000 0.00000 0.00000 2.61333 R19 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R20 2.07795 0.00002 0.00000 0.00006 0.00006 2.07801 A1 2.11492 0.00002 0.00000 0.00015 0.00015 2.11507 A2 2.08811 0.00001 0.00000 0.00009 0.00009 2.08820 A3 2.06660 -0.00003 0.00000 -0.00026 -0.00026 2.06635 A4 2.09450 -0.00001 0.00000 -0.00012 -0.00012 2.09438 A5 1.73369 -0.00001 0.00000 0.00011 0.00011 1.73379 A6 1.56529 0.00000 0.00000 0.00034 0.00034 1.56563 A7 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A8 1.47907 0.00000 0.00000 -0.00026 -0.00026 1.47880 A9 2.00251 0.00001 0.00000 0.00014 0.00014 2.00265 A10 1.55125 -0.00001 0.00000 -0.00018 -0.00018 1.55107 A11 2.09417 0.00001 0.00000 0.00021 0.00021 2.09438 A12 1.73408 -0.00001 0.00000 -0.00028 -0.00028 1.73379 A13 1.56609 -0.00001 0.00000 -0.00045 -0.00045 1.56563 A14 2.11633 -0.00001 0.00000 -0.00018 -0.00018 2.11615 A15 1.47846 0.00001 0.00000 0.00034 0.00034 1.47880 A16 2.00261 0.00000 0.00000 0.00004 0.00004 2.00265 A17 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A18 2.01502 0.00001 0.00000 0.00005 0.00005 2.01506 A19 2.11512 -0.00001 0.00000 -0.00005 -0.00005 2.11507 A20 2.06619 0.00002 0.00000 0.00016 0.00016 2.06635 A21 2.08833 -0.00001 0.00000 -0.00013 -0.00013 2.08820 A22 1.57421 0.00000 0.00000 -0.00034 -0.00034 1.57387 A23 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A24 1.38013 -0.00001 0.00000 -0.00051 -0.00051 1.37962 A25 1.32899 0.00000 0.00000 0.00039 0.00039 1.32938 A26 2.34786 0.00001 0.00000 0.00006 0.00006 2.34793 A27 2.01190 0.00001 0.00000 0.00010 0.00010 2.01199 A28 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A29 2.09463 -0.00001 0.00000 -0.00008 -0.00008 2.09455 A30 1.91888 0.00000 0.00000 -0.00004 -0.00004 1.91884 A31 1.57367 0.00000 0.00000 0.00021 0.00021 1.57387 A32 2.34799 0.00000 0.00000 -0.00006 -0.00006 2.34793 A33 1.37920 0.00000 0.00000 0.00043 0.00043 1.37962 A34 1.32973 -0.00001 0.00000 -0.00035 -0.00035 1.32938 A35 2.09430 0.00000 0.00000 -0.00007 -0.00007 2.09424 A36 2.09444 0.00001 0.00000 0.00012 0.00012 2.09455 A37 2.01207 -0.00001 0.00000 -0.00008 -0.00008 2.01199 A38 3.68143 0.00000 0.00000 0.00035 0.00035 3.68178 A39 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 D1 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D2 1.04315 -0.00001 0.00000 -0.00006 -0.00006 1.04308 D3 1.48964 0.00000 0.00000 0.00009 0.00009 1.48973 D4 -0.60427 0.00000 0.00000 0.00008 0.00008 -0.60419 D5 -0.01134 0.00000 0.00000 0.00012 0.00012 -0.01123 D6 -1.91946 0.00000 0.00000 0.00006 0.00006 -1.91940 D7 -1.47296 0.00001 0.00000 0.00021 0.00021 -1.47275 D8 2.71631 0.00001 0.00000 0.00020 0.00020 2.71651 D9 -0.00015 0.00001 0.00000 0.00015 0.00015 0.00000 D10 -2.96499 0.00001 0.00000 0.00033 0.00033 -2.96467 D11 2.96460 0.00001 0.00000 0.00006 0.00006 2.96467 D12 -0.00024 0.00001 0.00000 0.00024 0.00024 0.00000 D13 -0.90530 0.00000 0.00000 0.00055 0.00055 -0.90475 D14 -3.03807 0.00001 0.00000 0.00055 0.00055 -3.03753 D15 1.21535 0.00000 0.00000 0.00054 0.00054 1.21588 D16 -0.91742 0.00000 0.00000 0.00053 0.00053 -0.91690 D17 -2.95121 0.00000 0.00000 -0.00005 -0.00005 -2.95126 D18 0.01143 0.00000 0.00000 -0.00020 -0.00020 0.01123 D19 -1.04300 0.00001 0.00000 -0.00008 -0.00008 -1.04308 D20 1.91963 0.00000 0.00000 -0.00023 -0.00023 1.91940 D21 -1.48980 0.00000 0.00000 0.00007 0.00007 -1.48973 D22 1.47284 0.00000 0.00000 -0.00008 -0.00008 1.47275 D23 0.60444 0.00000 0.00000 -0.00026 -0.00026 0.60419 D24 -2.71611 0.00000 0.00000 -0.00041 -0.00041 -2.71651 D25 3.03710 -0.00001 0.00000 0.00043 0.00043 3.03753 D26 0.90423 0.00000 0.00000 0.00052 0.00052 0.90475 D27 0.91627 0.00001 0.00000 0.00063 0.00063 0.91690 D28 -1.21660 0.00001 0.00000 0.00072 0.00072 -1.21588 D29 0.00058 0.00001 0.00000 -0.00058 -0.00058 0.00000 D30 -0.04720 0.00000 0.00000 -0.00095 -0.00095 -0.04815 D31 1.78600 0.00000 0.00000 -0.00038 -0.00038 1.78562 D32 -1.80030 0.00000 0.00000 -0.00047 -0.00047 -1.80077 D33 0.04912 0.00000 0.00000 -0.00098 -0.00098 0.04815 D34 0.00135 0.00000 0.00000 -0.00135 -0.00135 0.00000 D35 1.83454 0.00000 0.00000 -0.00077 -0.00077 1.83377 D36 -1.75175 -0.00001 0.00000 -0.00087 -0.00087 -1.75262 D37 -1.78539 0.00000 0.00000 -0.00023 -0.00023 -1.78562 D38 -1.83317 0.00000 0.00000 -0.00060 -0.00060 -1.83377 D39 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D40 2.69692 0.00000 0.00000 -0.00012 -0.00012 2.69679 D41 1.80116 0.00001 0.00000 -0.00039 -0.00039 1.80077 D42 1.75338 0.00000 0.00000 -0.00076 -0.00076 1.75262 D43 -2.69661 0.00001 0.00000 -0.00019 -0.00019 -2.69679 D44 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-4.027167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1194 -DE/DX = 0.0 ! ! R6 R(2,14) 2.4023 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 2.119 -DE/DX = 0.0 ! ! R11 R(3,11) 2.4018 -DE/DX = 0.0 ! ! R12 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R14 R(7,9) 2.5763 -DE/DX = 0.0 ! ! R15 R(8,12) 2.5766 -DE/DX = 0.0 ! ! R16 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R18 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6397 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.4077 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0063 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3328 -DE/DX = 0.0 ! ! A6 A(1,2,14) 89.6844 -DE/DX = 0.0 ! ! A7 A(1,2,15) 121.2461 -DE/DX = 0.0 ! ! A8 A(8,2,14) 84.7442 -DE/DX = 0.0 ! ! A9 A(8,2,15) 114.7353 -DE/DX = 0.0 ! ! A10 A(12,2,15) 88.8802 -DE/DX = 0.0 ! ! A11 A(4,3,7) 119.987 -DE/DX = 0.0 ! ! A12 A(4,3,9) 99.3552 -DE/DX = 0.0 ! ! A13 A(4,3,11) 89.7301 -DE/DX = 0.0 ! ! A14 A(4,3,16) 121.2566 -DE/DX = 0.0 ! ! A15 A(7,3,11) 84.7097 -DE/DX = 0.0 ! ! A16 A(7,3,16) 114.741 -DE/DX = 0.0 ! ! A17 A(9,3,16) 88.8681 -DE/DX = 0.0 ! ! A18 A(11,3,16) 115.4519 -DE/DX = 0.0 ! ! A19 A(1,4,3) 121.1874 -DE/DX = 0.0 ! ! A20 A(1,4,6) 118.3839 -DE/DX = 0.0 ! ! A21 A(3,4,6) 119.6527 -DE/DX = 0.0 ! ! A22 A(3,9,10) 90.1958 -DE/DX = 0.0 ! ! A23 A(3,9,12) 109.9362 -DE/DX = 0.0 ! ! A24 A(7,9,10) 79.0756 -DE/DX = 0.0 ! ! A25 A(7,9,11) 76.1453 -DE/DX = 0.0 ! ! A26 A(7,9,12) 134.5227 -DE/DX = 0.0 ! ! A27 A(10,9,11) 115.2731 -DE/DX = 0.0 ! ! A28 A(10,9,12) 119.9893 -DE/DX = 0.0 ! ! A29 A(11,9,12) 120.0135 -DE/DX = 0.0 ! ! A30 A(2,12,9) 109.9437 -DE/DX = 0.0 ! ! A31 A(2,12,13) 90.1645 -DE/DX = 0.0 ! ! A32 A(8,12,9) 134.5298 -DE/DX = 0.0 ! ! A33 A(8,12,13) 79.0222 -DE/DX = 0.0 ! ! A34 A(8,12,14) 76.1879 -DE/DX = 0.0 ! ! A35 A(9,12,13) 119.9948 -DE/DX = 0.0 ! ! A36 A(9,12,14) 120.0023 -DE/DX = 0.0 ! ! A37 A(13,12,14) 115.2833 -DE/DX = 0.0 ! ! A38 L(14,2,15,1,-1) 210.9305 -DE/DX = 0.0 ! ! A39 L(14,2,15,1,-2) 119.9723 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0947 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.768 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 85.3502 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -34.6221 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) -0.65 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -109.9767 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -84.3945 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 155.6332 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0085 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.8815 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8591 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0139 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -51.8698 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) -174.0687 -DE/DX = 0.0 ! ! D15 D(15,2,12,9) 69.6343 -DE/DX = 0.0 ! ! D16 D(15,2,12,13) -52.5645 -DE/DX = 0.0 ! ! D17 D(7,3,4,1) -169.0916 -DE/DX = 0.0 ! ! D18 D(7,3,4,6) 0.6548 -DE/DX = 0.0 ! ! D19 D(9,3,4,1) -59.7597 -DE/DX = 0.0 ! ! D20 D(9,3,4,6) 109.9868 -DE/DX = 0.0 ! ! D21 D(11,3,4,1) -85.3592 -DE/DX = 0.0 ! ! D22 D(11,3,4,6) 84.3873 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 34.6321 -DE/DX = 0.0 ! ! D24 D(16,3,4,6) -155.6214 -DE/DX = 0.0 ! ! D25 D(4,3,9,10) 174.0129 -DE/DX = 0.0 ! ! D26 D(4,3,9,12) 51.8083 -DE/DX = 0.0 ! ! D27 D(16,3,9,10) 52.4984 -DE/DX = 0.0 ! ! D28 D(16,3,9,12) -69.7061 -DE/DX = 0.0 ! ! D29 D(3,9,12,2) 0.0333 -DE/DX = 0.0 ! ! D30 D(3,9,12,8) -2.7041 -DE/DX = 0.0 ! ! D31 D(3,9,12,13) 102.3303 -DE/DX = 0.0 ! ! D32 D(3,9,12,14) -103.1495 -DE/DX = 0.0 ! ! D33 D(7,9,12,2) 2.8146 -DE/DX = 0.0 ! ! D34 D(7,9,12,8) 0.0772 -DE/DX = 0.0 ! ! D35 D(7,9,12,13) 105.1116 -DE/DX = 0.0 ! ! D36 D(7,9,12,14) -100.3682 -DE/DX = 0.0 ! ! D37 D(10,9,12,2) -102.2952 -DE/DX = 0.0 ! ! D38 D(10,9,12,8) -105.0326 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 0.0018 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.522 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1988 -DE/DX = 0.0 ! ! D42 D(11,9,12,8) 100.4613 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -154.5043 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:35:27 2013.