Entering Link 1 = C:\G09W\l1.exe PID= 1284. 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 04-Dec-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Day 6\da_ts_opt_freq_am1.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; ------------------ da_ts_opt_freq_am1 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.18033 0.21311 0. C 0.23587 0.05156 0.27438 C -0.71236 2.67515 0.27446 C -1.69807 1.64536 0.00078 H -1.55365 -0.33457 0.90259 H -2.33418 1.82717 0.90428 C 0.95443 1.10657 -1.51744 H 2.07415 1.0996 -1.53083 H 0.60394 0.56712 -2.43403 C 0.5138 2.32313 -1.51791 H 1.36956 3.04524 -1.53258 H -0.10151 2.51245 -2.43418 H -1.14765 3.6526 0.27262 H 0.52619 -0.9783 0.27249 H -0.16817 2.47554 1.17386 H 0.52619 0.55284 1.17401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4516 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(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8039 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.3925 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 111.8084 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 111.8084 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.8084 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 111.8084 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 112.2577 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 96.393 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 111.8083 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 111.8083 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.8083 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 111.8083 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 112.2576 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8765 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2558 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 96.802 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2652 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2461 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.266 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.2777 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.1405 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 52.304 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 179.2785 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 62.6967 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -64.1397 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -108.5628 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 108.6765 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -61.7407 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 59.4664 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.7237 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 54.8411 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 176.0481 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1128 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -178.3225 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -57.1154 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 64.2136 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -179.3389 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) -179.2045 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -62.757 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -52.3683 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 64.0791 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -59.5551 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 61.6739 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -176.137 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.6547 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -54.9081 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 57.0268 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -64.1815 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) 178.2558 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0608 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 120.8053 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -120.6898 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -120.6899 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0545 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 118.5594 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 120.8043 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -118.4513 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -1.180328 0.213115 0.000000 2 6 0 0.235873 0.051563 0.274379 3 6 0 -0.712362 2.675151 0.274465 4 6 0 -1.698066 1.645357 0.000781 5 1 0 -1.553652 -0.334569 0.902587 6 1 0 -2.334177 1.827166 0.904278 7 6 0 0.954434 1.106572 -1.517443 8 1 0 2.074154 1.099602 -1.530829 9 1 0 0.603937 0.567119 -2.434030 10 6 0 0.513799 2.323128 -1.517911 11 1 0 1.369557 3.045241 -1.532579 12 1 0 -0.101505 2.512454 -2.434183 13 1 0 -1.147654 3.652605 0.272619 14 1 0 0.526190 -0.978297 0.272492 15 1 0 -0.168170 2.475538 1.173859 16 1 0 0.526190 0.552839 1.174011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451553 0.000000 3 C 2.521100 2.789688 0.000000 4 C 1.522948 2.520943 1.451548 0.000000 5 H 1.119818 1.935495 3.187589 2.180417 0.000000 6 H 2.180424 3.186643 1.935466 1.119821 2.298330 7 C 2.767329 2.200000 2.906817 3.103393 3.771462 8 H 3.704180 2.781446 3.675066 4.107715 4.597754 9 H 3.038655 2.781501 3.675920 3.519960 4.074463 10 C 3.102624 2.906811 2.200000 2.767335 4.146868 11 H 4.107511 3.675928 2.781503 3.704211 5.089037 12 H 3.517963 3.675067 2.781436 3.038077 4.620422 13 H 3.450432 3.857675 1.070000 2.099022 4.057000 14 H 2.099028 1.070000 3.857680 3.450319 2.266528 15 H 2.742438 2.616862 1.070000 2.099022 3.144813 16 H 2.099028 1.070000 2.616754 2.741784 2.277478 6 7 8 9 10 6 H 0.000000 7 C 4.147162 0.000000 8 H 5.088465 1.119822 0.000000 9 H 4.622179 1.119817 1.805782 0.000000 10 C 3.771464 1.293897 1.982900 1.982667 0.000000 11 H 4.597784 1.982673 2.069293 2.745884 1.119814 12 H 4.074281 1.982908 2.746943 2.069294 1.119820 13 H 2.266949 3.755714 4.488909 4.462538 2.780995 14 H 4.056042 2.780996 3.156870 3.117630 3.755676 15 H 2.276982 3.221399 3.773136 4.153923 2.780995 16 H 3.142987 2.780996 3.164065 3.608907 3.221882 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 3.156578 3.117876 0.000000 14 H 4.489812 4.461551 4.924126 0.000000 15 H 3.164486 3.608846 1.776826 3.636423 0.000000 16 H 3.774780 4.153692 3.636319 1.776827 2.044238 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 1.202165 0.761579 -0.554720 2 6 0 0.438673 1.394848 0.505024 3 6 0 0.438876 -1.394841 0.505085 4 6 0 1.202829 -0.761368 -0.554198 5 1 0 2.205915 1.149810 -0.245279 6 1 0 2.206622 -1.148519 -0.243532 7 6 0 -1.530101 0.646797 -0.130861 8 1 0 -2.318631 1.033911 0.563663 9 1 0 -1.764064 1.034983 -1.154854 10 6 0 -1.529692 -0.647099 -0.131802 11 1 0 -2.318726 -1.035381 0.561485 12 1 0 -1.762421 -1.034310 -1.156449 13 1 0 0.494921 -2.462052 0.452000 14 1 0 0.494499 2.462073 0.451982 15 1 0 0.712503 -1.022125 1.470026 16 1 0 0.712886 1.022113 1.469791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4350660 3.4618832 2.3402933 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 140.3414181102 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) = 0.369192062757 A.U. after 15 cycles Convg = 0.4667D-08 -V/T = 1.0175 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=1.63D-02 Max=1.41D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.26D-03 Max=3.95D-02 LinEq1: Iter= 2 NonCon= 48 RMS=8.49D-04 Max=1.10D-02 LinEq1: Iter= 3 NonCon= 48 RMS=1.98D-04 Max=1.60D-03 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 42 RMS=7.50D-06 Max=7.06D-05 LinEq1: Iter= 6 NonCon= 6 RMS=1.63D-06 Max=1.86D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.35D-07 Max=2.26D-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 -- -1.33734 -1.22256 -1.09475 -0.86883 -0.76791 Alpha occ. eigenvalues -- -0.67278 -0.58781 -0.58110 -0.54216 -0.51052 Alpha occ. eigenvalues -- -0.48833 -0.48338 -0.45591 -0.40454 -0.39197 Alpha occ. eigenvalues -- -0.31654 -0.30564 Alpha virt. eigenvalues -- -0.01916 -0.00093 0.06344 0.13888 0.14789 Alpha virt. eigenvalues -- 0.15747 0.16819 0.17462 0.17840 0.17934 Alpha virt. eigenvalues -- 0.18033 0.18386 0.18546 0.19359 0.19517 Alpha virt. eigenvalues -- 0.20472 0.21122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154865 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154872 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870841 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 C 4.165699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.919364 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908434 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165708 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.919351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908429 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.909112 0.000000 0.000000 0.000000 14 H 0.000000 0.909110 0.000000 0.000000 15 H 0.000000 0.000000 0.894161 0.000000 16 H 0.000000 0.000000 0.000000 0.894173 Mulliken atomic charges: 1 1 C -0.177420 2 C -0.154865 3 C -0.154872 4 C -0.177538 5 H 0.129078 6 H 0.129159 7 C -0.165699 8 H 0.080636 9 H 0.091566 10 C -0.165708 11 H 0.080649 12 H 0.091571 13 H 0.090888 14 H 0.090890 15 H 0.105839 16 H 0.105827 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048342 2 C 0.041852 3 C 0.041855 4 C -0.048379 7 C 0.006502 10 C 0.006512 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.177420 2 C -0.154865 3 C -0.154872 4 C -0.177538 5 H 0.129078 6 H 0.129159 7 C -0.165699 8 H 0.080636 9 H 0.091566 10 C -0.165708 11 H 0.080649 12 H 0.091571 13 H 0.090888 14 H 0.090890 15 H 0.105839 16 H 0.105827 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048342 2 C 0.041852 3 C 0.041855 4 C -0.048379 5 H 0.000000 6 H 0.000000 7 C 0.006502 8 H 0.000000 9 H 0.000000 10 C 0.006512 11 H 0.000000 12 H 0.000000 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= 0.2071 Y= 0.0006 Z= 1.7936 Tot= 1.8055 N-N= 1.403414181102D+02 E-N=-2.367318466964D+02 KE=-2.114849076532D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.966 -0.010 76.059 6.500 -0.012 32.958 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 -0.013932275 0.143868748 0.064911242 2 6 -0.014952115 0.018757322 -0.093230495 3 6 0.000445983 -0.023991808 -0.093206194 4 6 0.081366812 -0.119543143 0.064668337 5 1 -0.036590820 -0.020564935 -0.029765381 6 1 -0.041337999 -0.007567543 -0.029734901 7 6 0.060787125 -0.187590842 0.026412150 8 1 -0.000542814 -0.021057108 0.017536970 9 1 -0.004488404 -0.023298426 0.016898669 10 6 -0.073418338 0.183035377 0.026291205 11 1 -0.013884903 0.015876007 0.017532664 12 1 -0.018339442 0.015008595 0.016906443 13 1 0.002065126 0.027823170 -0.011062012 14 1 0.019388235 -0.020067090 -0.011064468 15 1 0.032275356 -0.005705223 0.008445537 16 1 0.021158472 0.025016898 0.008460235 ------------------------------------------------------------------- Cartesian Forces: Max 0.187590842 RMS 0.057822607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.198456416 RMS 0.031023202 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07993 -0.00261 0.00027 0.00959 0.00967 Eigenvalues --- 0.01646 0.01663 0.02136 0.03118 0.03207 Eigenvalues --- 0.03342 0.03444 0.03601 0.03921 0.04246 Eigenvalues --- 0.04271 0.04592 0.04628 0.04745 0.05727 Eigenvalues --- 0.06955 0.06978 0.07308 0.08241 0.08815 Eigenvalues --- 0.10792 0.15586 0.15716 0.29032 0.31229 Eigenvalues --- 0.31536 0.31804 0.31998 0.34062 0.34368 Eigenvalues --- 0.38717 0.38873 0.40242 0.41125 0.47857 Eigenvalues --- 0.51172 0.92674 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60019 -0.60006 -0.16159 0.16152 -0.13836 D6 R2 A12 A6 D42 1 0.13834 -0.12164 -0.10790 -0.10788 0.09809 RFO step: Lambda0=6.459138882D-02 Lambda=-1.64503122D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04714690 RMS(Int)= 0.00329693 Iteration 2 RMS(Cart)= 0.00396605 RMS(Int)= 0.00072651 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00072651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 0.00922 0.00000 -0.02116 -0.02095 2.72209 R2 2.87795 -0.10810 0.00000 -0.06180 -0.06183 2.81612 R3 2.11615 -0.00173 0.00000 -0.00421 -0.00421 2.11194 R4 4.15740 -0.07511 0.00000 -0.01965 -0.01958 4.13782 R5 2.02201 0.02459 0.00000 0.01509 0.01509 2.03710 R6 2.02201 0.02457 0.00000 0.01174 0.01174 2.03375 R7 2.74303 0.00922 0.00000 -0.03045 -0.03068 2.71235 R8 4.15740 -0.07513 0.00000 0.22652 0.22647 4.38387 R9 2.02201 0.02460 0.00000 0.01270 0.01270 2.03471 R10 2.02201 0.02458 0.00000 0.01008 0.01008 2.03208 R11 2.11615 -0.00174 0.00000 -0.00180 -0.00180 2.11435 R12 2.11616 -0.00062 0.00000 -0.00556 -0.00556 2.11060 R13 2.11615 -0.00120 0.00000 -0.00634 -0.00634 2.10980 R14 2.44511 0.19846 0.00000 0.04094 0.04098 2.48609 R15 2.11614 -0.00060 0.00000 -0.01094 -0.01094 2.10520 R16 2.11615 -0.00122 0.00000 -0.00923 -0.00923 2.10693 A1 2.02222 0.01889 0.00000 0.01361 0.01389 2.03611 A2 1.68955 0.03509 0.00000 0.05307 0.05250 1.74205 A3 1.92432 -0.01269 0.00000 0.00406 0.00289 1.92721 A4 1.68237 0.01062 0.00000 -0.00223 -0.00219 1.68018 A5 1.95142 0.01450 0.00000 0.01358 0.01298 1.96441 A6 1.95142 -0.00533 0.00000 0.03574 0.03578 1.98721 A7 1.95142 -0.02359 0.00000 -0.03394 -0.03400 1.91742 A8 1.95142 -0.00480 0.00000 -0.03008 -0.03030 1.92113 A9 1.95927 0.00814 0.00000 0.01401 0.01241 1.97167 A10 1.68237 0.01058 0.00000 -0.03130 -0.03095 1.65142 A11 1.95142 0.01451 0.00000 0.03061 0.02931 1.98073 A12 1.95142 -0.00531 0.00000 0.04114 0.03952 1.99094 A13 1.95142 -0.02359 0.00000 -0.02764 -0.02725 1.92417 A14 1.95142 -0.00478 0.00000 -0.04548 -0.04528 1.90615 A15 1.95926 0.00814 0.00000 0.02464 0.02212 1.98138 A16 2.02243 0.01886 0.00000 0.01169 0.01144 2.03387 A17 1.92433 -0.01270 0.00000 0.00324 0.00260 1.92693 A18 1.68951 0.03510 0.00000 0.04512 0.04464 1.73416 A19 1.91064 -0.01037 0.00000 -0.04614 -0.04611 1.86453 A20 1.91071 -0.01155 0.00000 -0.03710 -0.03756 1.87315 A21 1.91766 -0.01975 0.00000 0.01297 0.01302 1.93068 A22 1.87568 -0.00070 0.00000 0.01509 0.01310 1.88878 A23 1.92449 0.02961 0.00000 0.02782 0.02764 1.95214 A24 1.92416 0.01288 0.00000 0.02626 0.02648 1.95064 A25 1.91767 -0.01971 0.00000 -0.04700 -0.04718 1.87048 A26 1.91071 -0.01039 0.00000 -0.03057 -0.02976 1.88096 A27 1.91063 -0.01155 0.00000 -0.02945 -0.02866 1.88197 A28 1.92417 0.02961 0.00000 0.04837 0.04691 1.97108 A29 1.92450 0.01285 0.00000 0.03159 0.02977 1.95428 A30 1.87566 -0.00069 0.00000 0.02792 0.02574 1.90140 D1 -1.12186 -0.00998 0.00000 -0.03026 -0.02972 -1.15158 D2 3.12659 0.00650 0.00000 0.00463 0.00553 3.13212 D3 0.91288 -0.01176 0.00000 -0.05360 -0.05348 0.85940 D4 3.12900 -0.02325 0.00000 -0.07201 -0.07233 3.05667 D5 1.09426 -0.00678 0.00000 -0.03712 -0.03708 1.05718 D6 -1.11945 -0.02504 0.00000 -0.09535 -0.09609 -1.21554 D7 0.00103 -0.00001 0.00000 -0.03981 -0.04006 -0.03903 D8 -1.89478 -0.04593 0.00000 -0.10435 -0.10450 -1.99927 D9 1.89676 0.04592 0.00000 0.03617 0.03608 1.93284 D10 0.00095 0.00000 0.00000 -0.02836 -0.02836 -0.02740 D11 -3.12947 -0.00193 0.00000 0.04996 0.04970 -3.07977 D12 -1.07758 -0.01556 0.00000 0.01966 0.02033 -1.05725 D13 1.03788 -0.01947 0.00000 0.03673 0.03703 1.07491 D14 -1.09473 0.01205 0.00000 0.05306 0.05242 -1.04232 D15 0.95716 -0.00158 0.00000 0.02277 0.02304 0.98020 D16 3.07262 -0.00549 0.00000 0.03983 0.03974 3.11236 D17 1.11898 0.00027 0.00000 0.02066 0.02054 1.13952 D18 -3.11231 -0.01336 0.00000 -0.00964 -0.00883 -3.12115 D19 -0.99685 -0.01726 0.00000 0.00743 0.00787 -0.98899 D20 1.12074 0.01000 0.00000 0.02036 0.01962 1.14036 D21 -3.13005 0.02327 0.00000 0.05566 0.05554 -3.07452 D22 -3.12771 -0.00649 0.00000 -0.01654 -0.01784 3.13764 D23 -1.09532 0.00678 0.00000 0.01877 0.01808 -1.07723 D24 -0.91400 0.01178 0.00000 0.07390 0.07453 -0.83947 D25 1.11839 0.02505 0.00000 0.10920 0.11045 1.22884 D26 -1.03943 0.01947 0.00000 0.03704 0.03689 -1.00254 D27 3.12827 0.00191 0.00000 0.02640 0.02612 -3.12879 D28 1.07641 0.01555 0.00000 0.02763 0.02789 1.10430 D29 -3.07417 0.00551 0.00000 0.02735 0.02736 -3.04682 D30 1.09353 -0.01205 0.00000 0.01671 0.01659 1.11012 D31 -0.95833 0.00158 0.00000 0.01794 0.01835 -0.93998 D32 0.99531 0.01727 0.00000 0.05276 0.05266 1.04797 D33 -1.12018 -0.00029 0.00000 0.04213 0.04189 -1.07828 D34 3.11115 0.01335 0.00000 0.04335 0.04366 -3.12838 D35 0.00106 -0.00001 0.00000 -0.04569 -0.04516 -0.04410 D36 2.10845 -0.00666 0.00000 -0.08303 -0.08382 2.02463 D37 -2.10644 0.01883 0.00000 0.00101 0.00200 -2.10444 D38 -2.10644 0.00665 0.00000 -0.01450 -0.01386 -2.12030 D39 0.00095 0.00000 0.00000 -0.05183 -0.05251 -0.05156 D40 2.06925 0.02549 0.00000 0.03221 0.03330 2.10255 D41 2.10843 -0.01884 0.00000 -0.06665 -0.06646 2.04198 D42 -2.06736 -0.02550 0.00000 -0.10399 -0.10511 -2.17247 D43 0.00094 0.00000 0.00000 -0.01995 -0.01929 -0.01836 Item Value Threshold Converged? Maximum Force 0.198456 0.000450 NO RMS Force 0.031023 0.000300 NO Maximum Displacement 0.185827 0.001800 NO RMS Displacement 0.048526 0.001200 NO Predicted change in Energy=-3.287914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159298 0.242029 0.011456 2 6 0 0.247242 0.082099 0.277929 3 6 0 -0.748453 2.675153 0.332305 4 6 0 -1.686235 1.635983 0.014797 5 1 0 -1.582560 -0.336901 0.868598 6 1 0 -2.407833 1.778221 0.857964 7 6 0 0.949959 1.083866 -1.537885 8 1 0 2.063772 1.001267 -1.542350 9 1 0 0.553812 0.509073 -2.409183 10 6 0 0.551890 2.337599 -1.558947 11 1 0 1.397372 3.062162 -1.524020 12 1 0 -0.078810 2.560094 -2.451022 13 1 0 -1.179597 3.661666 0.316856 14 1 0 0.554937 -0.951000 0.268673 15 1 0 -0.156508 2.479112 1.208380 16 1 0 0.588531 0.614157 1.148947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440466 0.000000 3 C 2.488339 2.778182 0.000000 4 C 1.490229 2.494419 1.435312 0.000000 5 H 1.117588 1.967899 3.171090 2.152207 0.000000 6 H 2.152976 3.203544 1.958149 1.118868 2.270447 7 C 2.749202 2.189640 2.985700 3.108886 3.771391 8 H 3.657722 2.730945 3.771582 4.109759 4.571553 9 H 2.977507 2.738040 3.728747 3.487609 4.002950 10 C 3.128217 2.924757 2.319842 2.824560 4.195450 11 H 4.104558 3.667505 2.863613 3.729688 5.114513 12 H 3.550307 3.700533 2.865060 3.085135 4.655505 13 H 3.433307 3.853658 1.076722 2.109813 4.056517 14 H 2.104301 1.077987 3.853812 3.432170 2.303459 15 H 2.728142 2.602773 1.075332 2.115554 3.174745 16 H 2.118318 1.076213 2.588849 2.739523 2.386785 6 7 8 9 10 6 H 0.000000 7 C 4.182940 0.000000 8 H 5.134240 1.116880 0.000000 9 H 4.588718 1.116459 1.809319 0.000000 10 C 3.861907 1.315580 2.017882 2.016535 0.000000 11 H 4.669254 2.028307 2.166037 2.830790 1.114025 12 H 4.121294 2.017780 2.801123 2.146777 1.114938 13 H 2.312731 3.823627 4.588443 4.513850 2.875732 14 H 4.071108 2.749613 3.060675 3.050037 3.762325 15 H 2.383801 3.273065 3.831473 4.179997 2.860061 16 H 3.227680 2.751421 3.093423 3.559851 3.210029 11 12 13 14 15 11 H 0.000000 12 H 1.813979 0.000000 13 H 3.223197 3.175900 0.000000 14 H 4.475367 4.486219 4.928247 0.000000 15 H 3.196951 3.661123 1.799988 3.626965 0.000000 16 H 3.713718 4.146299 3.620216 1.796031 2.009148 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 1.139732 0.814919 -0.539571 2 6 0 0.352217 1.392859 0.519082 3 6 0 0.591274 -1.374992 0.507004 4 6 0 1.244818 -0.671463 -0.559789 5 1 0 2.132941 1.272967 -0.309937 6 1 0 2.300038 -0.990563 -0.368604 7 6 0 -1.570364 0.579654 -0.141906 8 1 0 -2.348339 0.987600 0.547846 9 1 0 -1.766567 0.980276 -1.165374 10 6 0 -1.546010 -0.735640 -0.129324 11 1 0 -2.263921 -1.176168 0.599777 12 1 0 -1.744923 -1.166221 -1.138343 13 1 0 0.694946 -2.444762 0.442389 14 1 0 0.328576 2.469732 0.476156 15 1 0 0.801736 -0.981691 1.485451 16 1 0 0.595511 1.016808 1.497667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414145 3.3912956 2.3179655 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 140.0153008151 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) = 0.336105098772 A.U. after 16 cycles Convg = 0.3799D-08 -V/T = 1.0159 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 -0.008158450 0.117703741 0.063179098 2 6 -0.016621901 0.008565971 -0.075744214 3 6 -0.005535556 -0.015438227 -0.074412325 4 6 0.069924647 -0.095381710 0.064291673 5 1 -0.030518960 -0.022299211 -0.031848099 6 1 -0.036972946 -0.002923577 -0.032997008 7 6 0.041704794 -0.133794620 0.018285736 8 1 -0.002542570 -0.016400313 0.017965954 9 1 -0.006064687 -0.018442953 0.017033871 10 6 -0.045017392 0.128691072 0.014578320 11 1 -0.012439719 0.011855387 0.017692199 12 1 -0.016953429 0.012275692 0.016942519 13 1 0.002886107 0.021125812 -0.008588553 14 1 0.015933388 -0.014218902 -0.008834303 15 1 0.030387736 -0.003517653 0.001253362 16 1 0.019988938 0.022199488 0.001201769 ------------------------------------------------------------------- Cartesian Forces: Max 0.133794620 RMS 0.044977026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.139935077 RMS 0.023990621 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.08969 -0.00067 0.00027 0.00958 0.00967 Eigenvalues --- 0.01656 0.01685 0.02134 0.03116 0.03202 Eigenvalues --- 0.03340 0.03469 0.03644 0.03916 0.04244 Eigenvalues --- 0.04266 0.04598 0.04628 0.04737 0.05760 Eigenvalues --- 0.06952 0.06972 0.07198 0.08230 0.08759 Eigenvalues --- 0.10763 0.15549 0.15685 0.29250 0.31227 Eigenvalues --- 0.31535 0.31806 0.32051 0.34060 0.34367 Eigenvalues --- 0.38719 0.38873 0.40240 0.41137 0.47851 Eigenvalues --- 0.51161 0.92592 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.61150 -0.57091 -0.17035 0.16464 -0.15297 D6 R2 D42 A6 A12 1 0.14735 -0.13320 0.11091 -0.10774 -0.10607 RFO step: Lambda0=3.850648391D-02 Lambda=-1.33154452D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.05021112 RMS(Int)= 0.00256538 Iteration 2 RMS(Cart)= 0.00252273 RMS(Int)= 0.00088824 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00088824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72209 0.00575 0.00000 -0.03198 -0.03216 2.68993 R2 2.81612 -0.08187 0.00000 -0.05680 -0.05671 2.75942 R3 2.11194 -0.00132 0.00000 -0.00382 -0.00382 2.10812 R4 4.13782 -0.06246 0.00000 0.21112 0.21099 4.34881 R5 2.03710 0.01825 0.00000 0.01066 0.01066 2.04776 R6 2.03375 0.01829 0.00000 0.00814 0.00814 2.04189 R7 2.71235 0.00622 0.00000 -0.02154 -0.02128 2.69106 R8 4.38387 -0.06172 0.00000 -0.05461 -0.05453 4.32933 R9 2.03471 0.01832 0.00000 0.01334 0.01334 2.04805 R10 2.03208 0.01839 0.00000 0.01012 0.01012 2.04220 R11 2.11435 -0.00139 0.00000 -0.00643 -0.00643 2.10792 R12 2.11060 -0.00139 0.00000 -0.01179 -0.01179 2.09881 R13 2.10980 -0.00165 0.00000 -0.00969 -0.00969 2.10011 R14 2.48609 0.13994 0.00000 0.02929 0.02920 2.51529 R15 2.10520 -0.00118 0.00000 -0.00576 -0.00576 2.09944 R16 2.10693 -0.00152 0.00000 -0.00630 -0.00630 2.10063 A1 2.03611 0.01436 0.00000 0.01004 0.00993 2.04604 A2 1.74205 0.03019 0.00000 0.05288 0.05187 1.79392 A3 1.92721 -0.00823 0.00000 0.01532 0.01407 1.94128 A4 1.68018 0.00796 0.00000 -0.02856 -0.02805 1.65213 A5 1.96441 0.01254 0.00000 0.03212 0.03057 1.99498 A6 1.98721 -0.00262 0.00000 0.04189 0.03995 2.02716 A7 1.91742 -0.01937 0.00000 -0.03036 -0.03001 1.88742 A8 1.92113 -0.00673 0.00000 -0.05364 -0.05340 1.86773 A9 1.97167 0.00622 0.00000 0.02330 0.02015 1.99182 A10 1.65142 0.00855 0.00000 0.00504 0.00547 1.65690 A11 1.98073 0.01208 0.00000 0.01380 0.01315 1.99388 A12 1.99094 -0.00279 0.00000 0.03632 0.03629 2.02723 A13 1.92417 -0.01937 0.00000 -0.03699 -0.03727 1.88691 A14 1.90615 -0.00707 0.00000 -0.03944 -0.03981 1.86633 A15 1.98138 0.00613 0.00000 0.01165 0.00951 1.99089 A16 2.03387 0.01489 0.00000 0.01266 0.01298 2.04685 A17 1.92693 -0.00819 0.00000 0.01569 0.01380 1.94072 A18 1.73416 0.03029 0.00000 0.06081 0.05961 1.79376 A19 1.86453 -0.01033 0.00000 -0.03597 -0.03497 1.82955 A20 1.87315 -0.01123 0.00000 -0.03540 -0.03458 1.83857 A21 1.93068 -0.01342 0.00000 -0.04320 -0.04350 1.88718 A22 1.88878 -0.00016 0.00000 0.02971 0.02710 1.91588 A23 1.95214 0.02333 0.00000 0.04905 0.04736 1.99949 A24 1.95064 0.00982 0.00000 0.03086 0.02882 1.97946 A25 1.87048 -0.01263 0.00000 0.01872 0.01867 1.88915 A26 1.88096 -0.00992 0.00000 -0.05143 -0.05143 1.82953 A27 1.88197 -0.01144 0.00000 -0.04146 -0.04189 1.84008 A28 1.97108 0.02263 0.00000 0.02692 0.02678 1.99787 A29 1.95428 0.00896 0.00000 0.02401 0.02428 1.97856 A30 1.90140 -0.00015 0.00000 0.01636 0.01398 1.91538 D1 -1.15158 -0.00537 0.00000 -0.01362 -0.01281 -1.16439 D2 3.13212 0.00853 0.00000 0.02508 0.02654 -3.12453 D3 0.85940 -0.00961 0.00000 -0.07651 -0.07716 0.78224 D4 3.05667 -0.02238 0.00000 -0.07236 -0.07235 2.98431 D5 1.05718 -0.00849 0.00000 -0.03366 -0.03301 1.02418 D6 -1.21554 -0.02663 0.00000 -0.13525 -0.13671 -1.35224 D7 -0.03903 0.00001 0.00000 0.04314 0.04335 0.00432 D8 -1.99927 -0.04188 0.00000 -0.05275 -0.05285 -2.05212 D9 1.93284 0.04169 0.00000 0.12768 0.12799 2.06084 D10 -0.02740 -0.00021 0.00000 0.03179 0.03180 0.00440 D11 -3.07977 -0.00175 0.00000 -0.02866 -0.02831 -3.10807 D12 -1.05725 -0.01251 0.00000 -0.02934 -0.02946 -1.08671 D13 1.07491 -0.01577 0.00000 -0.04028 -0.03998 1.03493 D14 -1.04232 0.00987 0.00000 -0.01552 -0.01556 -1.05788 D15 0.98020 -0.00089 0.00000 -0.01620 -0.01671 0.96349 D16 3.11236 -0.00415 0.00000 -0.02714 -0.02723 3.08513 D17 1.13952 -0.00045 0.00000 -0.04449 -0.04423 1.09530 D18 -3.12115 -0.01121 0.00000 -0.04517 -0.04538 3.11666 D19 -0.98899 -0.01447 0.00000 -0.05610 -0.05590 -1.04488 D20 1.14036 0.00555 0.00000 0.02422 0.02364 1.16400 D21 -3.07452 0.02240 0.00000 0.08898 0.08946 -2.98506 D22 3.13764 -0.00844 0.00000 -0.01093 -0.01190 3.12574 D23 -1.07723 0.00842 0.00000 0.05382 0.05392 -1.02331 D24 -0.83947 0.00987 0.00000 0.05596 0.05575 -0.78372 D25 1.22884 0.02673 0.00000 0.12072 0.12157 1.35041 D26 -1.00254 0.01586 0.00000 -0.03049 -0.03086 -1.03340 D27 -3.12879 0.00168 0.00000 -0.04428 -0.04389 3.11050 D28 1.10430 0.01315 0.00000 -0.01440 -0.01524 1.08906 D29 -3.04682 0.00407 0.00000 -0.03765 -0.03742 -3.08424 D30 1.11012 -0.01012 0.00000 -0.05143 -0.05046 1.05966 D31 -0.93998 0.00135 0.00000 -0.02156 -0.02180 -0.96178 D32 1.04797 0.01460 0.00000 0.00067 0.00005 1.04802 D33 -1.07828 0.00041 0.00000 -0.01311 -0.01298 -1.09127 D34 -3.12838 0.01188 0.00000 0.01676 0.01567 -3.11271 D35 -0.04410 0.00021 0.00000 0.04434 0.04387 -0.00023 D36 2.02463 -0.00705 0.00000 0.00880 0.00818 2.03281 D37 -2.10444 0.01693 0.00000 0.06960 0.06945 -2.03499 D38 -2.12030 0.00696 0.00000 0.08645 0.08736 -2.03294 D39 -0.05156 -0.00030 0.00000 0.05091 0.05167 0.00010 D40 2.10255 0.02368 0.00000 0.11171 0.11294 2.21549 D41 2.04198 -0.01651 0.00000 -0.00906 -0.01007 2.03191 D42 -2.17247 -0.02377 0.00000 -0.04460 -0.04577 -2.21824 D43 -0.01836 0.00021 0.00000 0.01621 0.01550 -0.00285 Item Value Threshold Converged? Maximum Force 0.139935 0.000450 NO RMS Force 0.023991 0.000300 NO Maximum Displacement 0.185320 0.001800 NO RMS Displacement 0.050562 0.001200 NO Predicted change in Energy=-3.571936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155455 0.254224 0.032314 2 6 0 0.221574 0.058722 0.335261 3 6 0 -0.715136 2.659300 0.328615 4 6 0 -1.650942 1.627810 0.031610 5 1 0 -1.668774 -0.359935 0.809365 6 1 0 -2.435027 1.774101 0.811398 7 6 0 0.981994 1.098193 -1.571884 8 1 0 2.087871 1.007700 -1.523194 9 1 0 0.591632 0.488169 -2.414822 10 6 0 0.528651 2.349644 -1.570257 11 1 0 1.321546 3.126243 -1.520495 12 1 0 -0.160346 2.569997 -2.414290 13 1 0 -1.131283 3.659574 0.299404 14 1 0 0.542087 -0.976012 0.306208 15 1 0 -0.058440 2.479465 1.167836 16 1 0 0.608272 0.617386 1.175430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423449 0.000000 3 C 2.462939 2.764141 0.000000 4 C 1.460221 2.461820 1.424049 0.000000 5 H 1.115570 1.993355 3.202550 2.134560 0.000000 6 H 2.134081 3.197931 1.993660 1.115464 2.267433 7 C 2.802575 2.301291 2.988177 3.127945 3.850072 8 H 3.675119 2.799550 3.743505 4.096422 4.628568 9 H 3.015878 2.807904 3.734689 3.508982 4.027915 10 C 3.129734 2.995600 2.290985 2.799580 4.222925 11 H 4.098200 3.750127 2.790218 3.672875 5.150116 12 H 3.512680 3.743314 2.799874 3.015298 4.609968 13 H 3.415894 3.846771 1.083781 2.114197 4.087225 14 H 2.114272 1.083626 3.846635 3.415357 2.349601 15 H 2.728470 2.575187 1.080685 2.133632 3.283880 16 H 2.132917 1.080521 2.576415 2.726413 2.504815 6 7 8 9 10 6 H 0.000000 7 C 4.220535 0.000000 8 H 5.147261 1.110641 0.000000 9 H 4.606819 1.111331 1.817592 0.000000 10 C 3.845376 1.331034 2.057715 2.045078 0.000000 11 H 4.623618 2.056920 2.252883 2.879588 1.110975 12 H 4.026498 2.044699 2.879115 2.213477 1.111604 13 H 2.348808 3.811605 4.551620 4.515891 2.822575 14 H 4.084304 2.832503 3.109867 3.090353 3.818545 15 H 2.504546 3.239827 3.743579 4.150095 2.803334 16 H 3.276000 2.813996 3.102278 3.592615 3.247438 11 12 13 14 15 11 H 0.000000 12 H 1.817769 0.000000 13 H 3.100458 3.081238 0.000000 14 H 4.557728 4.524234 4.928374 0.000000 15 H 3.090276 3.584718 1.815991 3.611558 0.000000 16 H 3.751150 4.158070 3.612254 1.816272 1.977852 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 1.195596 0.722688 -0.538718 2 6 0 0.508574 1.379996 0.520601 3 6 0 0.483264 -1.384030 0.519767 4 6 0 1.184643 -0.737492 -0.537575 5 1 0 2.234015 1.118899 -0.442804 6 1 0 2.216701 -1.148459 -0.436467 7 6 0 -1.578624 0.674421 -0.144011 8 1 0 -2.280096 1.140659 0.579925 9 1 0 -1.730880 1.115753 -1.152525 10 6 0 -1.585745 -0.656593 -0.142539 11 1 0 -2.292958 -1.112185 0.583099 12 1 0 -1.745696 -1.097674 -1.150273 13 1 0 0.493612 -2.466332 0.464131 14 1 0 0.532777 2.461886 0.464281 15 1 0 0.651741 -0.992103 1.512687 16 1 0 0.674536 0.985617 1.512794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431513 3.3541344 2.3064592 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 139.8580652721 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) = 0.299756179640 A.U. after 16 cycles Convg = 0.4921D-08 -V/T = 1.0142 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 0.003170064 0.084895490 0.062111693 2 6 -0.019608097 -0.002246599 -0.054462473 3 6 -0.016563836 -0.011067401 -0.054372389 4 6 0.056921569 -0.062939913 0.061951322 5 1 -0.024250959 -0.022100647 -0.034719539 6 1 -0.032952661 0.001477700 -0.034572480 7 6 0.032580967 -0.080751445 0.003687899 8 1 -0.003261996 -0.013430133 0.018296239 9 1 -0.006604552 -0.016554894 0.016842782 10 6 -0.026499354 0.083048120 0.003915502 11 1 -0.011196682 0.008160002 0.018231535 12 1 -0.015626919 0.008454414 0.016934455 13 1 0.003358456 0.015212957 -0.006302965 14 1 0.012363200 -0.009584374 -0.006253256 15 1 0.027973498 -0.002269885 -0.005673595 16 1 0.020197302 0.019696606 -0.005614730 ------------------------------------------------------------------- Cartesian Forces: Max 0.084895490 RMS 0.033249912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091775418 RMS 0.017768261 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.10822 0.00004 0.00027 0.00959 0.00967 Eigenvalues --- 0.01662 0.01823 0.02131 0.03110 0.03186 Eigenvalues --- 0.03338 0.03491 0.03785 0.03899 0.04240 Eigenvalues --- 0.04261 0.04587 0.04621 0.04708 0.05849 Eigenvalues --- 0.06867 0.06944 0.06954 0.08207 0.08647 Eigenvalues --- 0.10694 0.15464 0.15576 0.29695 0.31225 Eigenvalues --- 0.31533 0.31808 0.32203 0.34055 0.34366 Eigenvalues --- 0.38724 0.38873 0.40238 0.41179 0.47837 Eigenvalues --- 0.51153 0.92519 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D6 D24 1 0.59438 0.54525 -0.17847 -0.17434 0.17419 D25 R2 D40 D42 R1 1 0.17078 0.16157 0.12719 -0.11617 -0.11322 RFO step: Lambda0=1.044395154D-02 Lambda=-1.07395770D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.06315982 RMS(Int)= 0.00466049 Iteration 2 RMS(Cart)= 0.00384377 RMS(Int)= 0.00202906 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00202905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00202905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68993 0.00073 0.00000 -0.04058 -0.04002 2.64991 R2 2.75942 -0.04913 0.00000 -0.04155 -0.04038 2.71904 R3 2.10812 -0.00086 0.00000 -0.01053 -0.01053 2.09759 R4 4.34881 -0.04613 0.00000 -0.01100 -0.01136 4.33745 R5 2.04776 0.01298 0.00000 0.01609 0.01609 2.06385 R6 2.04189 0.01305 0.00000 0.01418 0.01418 2.05607 R7 2.69106 0.00053 0.00000 -0.04040 -0.03984 2.65122 R8 4.32933 -0.04610 0.00000 -0.02563 -0.02599 4.30334 R9 2.04805 0.01292 0.00000 0.01613 0.01613 2.06418 R10 2.04220 0.01297 0.00000 0.01413 0.01413 2.05633 R11 2.10792 -0.00081 0.00000 -0.01047 -0.01047 2.09745 R12 2.09881 -0.00135 0.00000 -0.01180 -0.01180 2.08700 R13 2.10011 -0.00137 0.00000 -0.00975 -0.00975 2.09036 R14 2.51529 0.09178 0.00000 0.03922 0.03804 2.55333 R15 2.09944 -0.00147 0.00000 -0.01200 -0.01200 2.08744 R16 2.10063 -0.00150 0.00000 -0.00995 -0.00995 2.09068 A1 2.04604 0.01123 0.00000 0.02051 0.01966 2.06571 A2 1.79392 0.02515 0.00000 0.10372 0.09984 1.89376 A3 1.94128 -0.00491 0.00000 0.02514 0.01864 1.95993 A4 1.65213 0.00501 0.00000 -0.00476 -0.00272 1.64941 A5 1.99498 0.01025 0.00000 0.03438 0.03259 2.02756 A6 2.02716 0.00003 0.00000 0.04705 0.04461 2.07177 A7 1.88742 -0.01485 0.00000 -0.04417 -0.04530 1.84212 A8 1.86773 -0.00885 0.00000 -0.08274 -0.08253 1.78520 A9 1.99182 0.00411 0.00000 0.02004 0.01423 2.00606 A10 1.65690 0.00509 0.00000 -0.00205 0.00002 1.65692 A11 1.99388 0.01022 0.00000 0.03359 0.03191 2.02579 A12 2.02723 0.00005 0.00000 0.04668 0.04445 2.07168 A13 1.88691 -0.01492 0.00000 -0.04572 -0.04689 1.84001 A14 1.86633 -0.00884 0.00000 -0.08135 -0.08126 1.78508 A15 1.99089 0.00412 0.00000 0.01953 0.01379 2.00469 A16 2.04685 0.01113 0.00000 0.01954 0.01875 2.06560 A17 1.94072 -0.00485 0.00000 0.02543 0.01901 1.95973 A18 1.79376 0.02513 0.00000 0.10386 0.09999 1.89375 A19 1.82955 -0.01052 0.00000 -0.06964 -0.06879 1.76076 A20 1.83857 -0.01157 0.00000 -0.07001 -0.06939 1.76918 A21 1.88718 -0.00701 0.00000 -0.00216 -0.00248 1.88469 A22 1.91588 0.00033 0.00000 0.02815 0.02193 1.93782 A23 1.99949 0.01760 0.00000 0.05587 0.05445 2.05394 A24 1.97946 0.00684 0.00000 0.03627 0.03437 2.01383 A25 1.88915 -0.00708 0.00000 -0.00042 -0.00076 1.88840 A26 1.82953 -0.01045 0.00000 -0.06978 -0.06901 1.76052 A27 1.84008 -0.01165 0.00000 -0.06971 -0.06911 1.77096 A28 1.99787 0.01763 0.00000 0.05552 0.05421 2.05208 A29 1.97856 0.00696 0.00000 0.03608 0.03430 2.01286 A30 1.91538 0.00033 0.00000 0.02736 0.02120 1.93658 D1 -1.16439 -0.00170 0.00000 0.00344 0.00411 -1.16028 D2 -3.12453 0.00968 0.00000 0.04647 0.04838 -3.07615 D3 0.78224 -0.00906 0.00000 -0.08106 -0.08120 0.70104 D4 2.98431 -0.02104 0.00000 -0.11873 -0.12054 2.86377 D5 1.02418 -0.00966 0.00000 -0.07570 -0.07627 0.94791 D6 -1.35224 -0.02839 0.00000 -0.20323 -0.20584 -1.55808 D7 0.00432 -0.00005 0.00000 0.00228 0.00227 0.00659 D8 -2.05212 -0.03757 0.00000 -0.16985 -0.16923 -2.22135 D9 2.06084 0.03754 0.00000 0.17464 0.17399 2.23483 D10 0.00440 0.00001 0.00000 0.00251 0.00249 0.00689 D11 -3.10807 -0.00121 0.00000 0.00366 0.00287 -3.10520 D12 -1.08671 -0.01034 0.00000 -0.02480 -0.02374 -1.11044 D13 1.03493 -0.01236 0.00000 -0.02200 -0.02188 1.01305 D14 -1.05788 0.00807 0.00000 0.02740 0.02542 -1.03246 D15 0.96349 -0.00106 0.00000 -0.00106 -0.00119 0.96230 D16 3.08513 -0.00308 0.00000 0.00174 0.00066 3.08579 D17 1.09530 -0.00089 0.00000 -0.02335 -0.02353 1.07177 D18 3.11666 -0.01002 0.00000 -0.05181 -0.05014 3.06652 D19 -1.04488 -0.01204 0.00000 -0.04902 -0.04829 -1.09317 D20 1.16400 0.00171 0.00000 -0.00203 -0.00269 1.16131 D21 -2.98506 0.02106 0.00000 0.12014 0.12192 -2.86313 D22 3.12574 -0.00967 0.00000 -0.04547 -0.04732 3.07843 D23 -1.02331 0.00969 0.00000 0.07670 0.07730 -0.94601 D24 -0.78372 0.00900 0.00000 0.07931 0.07938 -0.70434 D25 1.35041 0.02836 0.00000 0.20148 0.20400 1.55441 D26 -1.03340 0.01231 0.00000 0.01806 0.01797 -1.01542 D27 3.11050 0.00114 0.00000 -0.00795 -0.00710 3.10340 D28 1.08906 0.01029 0.00000 0.02149 0.02044 1.10950 D29 -3.08424 0.00311 0.00000 -0.00533 -0.00423 -3.08847 D30 1.05966 -0.00807 0.00000 -0.03133 -0.02930 1.03036 D31 -0.96178 0.00108 0.00000 -0.00189 -0.00177 -0.96355 D32 1.04802 0.01201 0.00000 0.04571 0.04493 1.09295 D33 -1.09127 0.00083 0.00000 0.01971 0.01987 -1.07140 D34 -3.11271 0.00998 0.00000 0.04915 0.04740 -3.06531 D35 -0.00023 -0.00007 0.00000 0.00198 0.00199 0.00175 D36 2.03281 -0.00740 0.00000 -0.05245 -0.05350 1.97931 D37 -2.03499 0.01485 0.00000 0.06735 0.06841 -1.96658 D38 -2.03294 0.00735 0.00000 0.05730 0.05838 -1.97455 D39 0.00010 0.00002 0.00000 0.00286 0.00290 0.00300 D40 2.21549 0.02227 0.00000 0.12266 0.12481 2.34030 D41 2.03191 -0.01492 0.00000 -0.06481 -0.06590 1.96601 D42 -2.21824 -0.02224 0.00000 -0.11924 -0.12138 -2.33962 D43 -0.00285 0.00000 0.00000 0.00056 0.00053 -0.00232 Item Value Threshold Converged? Maximum Force 0.091775 0.000450 NO RMS Force 0.017768 0.000300 NO Maximum Displacement 0.181967 0.001800 NO RMS Displacement 0.063298 0.001200 NO Predicted change in Energy=-6.009184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126670 0.275770 0.064157 2 6 0 0.229349 0.056371 0.345999 3 6 0 -0.706938 2.664473 0.335643 4 6 0 -1.614045 1.629567 0.062814 5 1 0 -1.733508 -0.389627 0.713072 6 1 0 -2.501881 1.757917 0.716425 7 6 0 0.979286 1.087553 -1.562552 8 1 0 2.069259 0.938353 -1.465667 9 1 0 0.556780 0.430512 -2.345749 10 6 0 0.516839 2.357111 -1.560056 11 1 0 1.257552 3.170947 -1.464088 12 1 0 -0.228605 2.590842 -2.343425 13 1 0 -1.102161 3.680316 0.264805 14 1 0 0.574917 -0.977246 0.275339 15 1 0 0.035645 2.515967 1.117062 16 1 0 0.702400 0.645754 1.128719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402269 0.000000 3 C 2.440447 2.771090 0.000000 4 C 1.438854 2.439927 1.402965 0.000000 5 H 1.109998 2.046085 3.244044 2.124676 0.000000 6 H 2.124481 3.239150 2.046621 1.109924 2.280867 7 C 2.782126 2.295280 2.988841 3.108209 3.836636 8 H 3.604628 2.728607 3.732489 4.047315 4.579462 9 H 2.943739 2.737280 3.711795 3.457079 3.908252 10 C 3.109851 3.001517 2.277230 2.775554 4.216129 11 H 4.049950 3.746225 2.711967 3.599077 5.134603 12 H 3.458689 3.723744 2.722430 2.938279 4.526600 13 H 3.410542 3.861670 1.092317 2.123299 4.142943 14 H 2.123687 1.092142 3.861205 3.410601 2.421928 15 H 2.734605 2.584893 1.088163 2.149097 3.425723 16 H 2.148413 1.088026 2.586586 2.733123 2.679258 6 7 8 9 10 6 H 0.000000 7 C 4.214457 0.000000 8 H 5.131133 1.104395 0.000000 9 H 4.527065 1.106170 1.822097 0.000000 10 C 3.828063 1.351163 2.105182 2.081032 0.000000 11 H 4.569969 2.104200 2.375573 2.962834 1.104623 12 H 3.901824 2.080539 2.963336 2.298665 1.106338 13 H 2.420494 3.793953 4.535504 4.486458 2.775275 14 H 4.140334 2.793699 2.988926 2.975268 3.806572 15 H 2.678467 3.179804 3.646223 4.075753 2.724655 16 H 3.416769 2.741312 2.946991 3.484173 3.192599 11 12 13 14 15 11 H 0.000000 12 H 1.821652 0.000000 13 H 2.969305 2.958533 0.000000 14 H 4.549627 4.498314 4.950312 0.000000 15 H 2.929913 3.471369 1.837567 3.633435 0.000000 16 H 3.661617 4.087288 3.634743 1.838108 1.985546 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 1.197274 0.705004 -0.498683 2 6 0 0.514128 1.382198 0.521650 3 6 0 0.468397 -1.388514 0.521952 4 6 0 1.177215 -0.733708 -0.496437 5 1 0 2.228109 1.111690 -0.562582 6 1 0 2.196737 -1.168936 -0.551958 7 6 0 -1.564664 0.692057 -0.164384 8 1 0 -2.208786 1.211901 0.566750 9 1 0 -1.633590 1.165864 -1.161564 10 6 0 -1.577221 -0.659047 -0.162957 11 1 0 -2.233828 -1.163540 0.568171 12 1 0 -1.657315 -1.132677 -1.159572 13 1 0 0.426277 -2.477871 0.453504 14 1 0 0.499076 2.471905 0.450332 15 1 0 0.526851 -0.995722 1.535064 16 1 0 0.565696 0.989444 1.535004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4278638 3.4288685 2.3282114 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 140.1781657554 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) = 0.239554160684 A.U. after 15 cycles Convg = 0.4873D-08 -V/T = 1.0113 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 0.002923668 0.055168082 0.057397612 2 6 -0.012123725 -0.008627324 -0.036333881 3 6 -0.015059218 -0.001120454 -0.036042004 4 6 0.037836496 -0.040335097 0.057253905 5 1 -0.016081453 -0.019442258 -0.034518939 6 1 -0.024981646 0.004617955 -0.034400677 7 6 0.018676235 -0.037438606 -0.002662165 8 1 -0.003166083 -0.007831897 0.016157531 9 1 -0.006429806 -0.011677391 0.014045909 10 6 -0.009484448 0.040789410 -0.002721355 11 1 -0.007400114 0.003967050 0.016117375 12 1 -0.012394573 0.004766428 0.013997887 13 1 0.003279699 0.007628466 -0.002969039 14 1 0.007403040 -0.003772821 -0.002924268 15 1 0.021213783 -0.001136554 -0.011173737 16 1 0.015788143 0.014445011 -0.011224154 ------------------------------------------------------------------- Cartesian Forces: Max 0.057397612 RMS 0.023117802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044107907 RMS 0.011764085 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.10288 -0.00011 0.00027 0.00956 0.00967 Eigenvalues --- 0.01660 0.01918 0.02116 0.03085 0.03180 Eigenvalues --- 0.03326 0.03475 0.03731 0.03841 0.04221 Eigenvalues --- 0.04256 0.04483 0.04577 0.04654 0.05666 Eigenvalues --- 0.06731 0.06862 0.06934 0.08166 0.08496 Eigenvalues --- 0.10497 0.15194 0.15230 0.29496 0.31219 Eigenvalues --- 0.31528 0.31807 0.32179 0.34059 0.34363 Eigenvalues --- 0.38719 0.38872 0.40231 0.41164 0.47804 Eigenvalues --- 0.51128 0.92093 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 R2 1 -0.60652 -0.56071 0.17859 -0.17419 -0.16263 D6 D25 D40 D42 R1 1 0.16181 -0.15836 -0.12514 0.11462 0.10800 RFO step: Lambda0=4.290261115D-03 Lambda=-7.86893309D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.05679169 RMS(Int)= 0.00222311 Iteration 2 RMS(Cart)= 0.00223196 RMS(Int)= 0.00091877 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00091876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64991 0.00242 0.00000 -0.00871 -0.00844 2.64146 R2 2.71904 -0.02370 0.00000 -0.01591 -0.01563 2.70341 R3 2.09759 0.00027 0.00000 -0.00721 -0.00721 2.09038 R4 4.33745 -0.03185 0.00000 -0.18779 -0.18784 4.14961 R5 2.06385 0.00610 0.00000 0.00652 0.00652 2.07037 R6 2.05607 0.00661 0.00000 0.00614 0.00614 2.06221 R7 2.65122 0.00238 0.00000 -0.02230 -0.02231 2.62891 R8 4.30334 -0.03150 0.00000 0.14913 0.14901 4.45235 R9 2.06418 0.00610 0.00000 0.00330 0.00330 2.06748 R10 2.05633 0.00661 0.00000 0.00373 0.00373 2.06006 R11 2.09745 0.00026 0.00000 -0.00463 -0.00463 2.09282 R12 2.08700 -0.00065 0.00000 -0.00137 -0.00137 2.08563 R13 2.09036 -0.00055 0.00000 -0.00160 -0.00160 2.08876 R14 2.55333 0.04411 0.00000 0.01259 0.01233 2.56566 R15 2.08744 -0.00064 0.00000 -0.00735 -0.00735 2.08009 R16 2.09068 -0.00055 0.00000 -0.00561 -0.00561 2.08507 A1 2.06571 0.00638 0.00000 0.00992 0.01013 2.07583 A2 1.89376 0.01770 0.00000 0.05954 0.05705 1.95081 A3 1.95993 -0.00190 0.00000 0.02149 0.01836 1.97829 A4 1.64941 0.00403 0.00000 0.03140 0.03221 1.68162 A5 2.02756 0.00687 0.00000 0.00835 0.00807 2.03563 A6 2.07177 0.00079 0.00000 0.02090 0.02142 2.09319 A7 1.84212 -0.00968 0.00000 -0.03127 -0.03171 1.81041 A8 1.78520 -0.00960 0.00000 -0.04763 -0.04840 1.73680 A9 2.00606 0.00181 0.00000 0.00101 -0.00065 2.00540 A10 1.65692 0.00402 0.00000 -0.01931 -0.01895 1.63797 A11 2.02579 0.00690 0.00000 0.02682 0.02555 2.05134 A12 2.07168 0.00082 0.00000 0.02213 0.02026 2.09195 A13 1.84001 -0.00969 0.00000 -0.01565 -0.01541 1.82461 A14 1.78508 -0.00956 0.00000 -0.06235 -0.06216 1.72291 A15 2.00469 0.00181 0.00000 0.01228 0.01001 2.01470 A16 2.06560 0.00633 0.00000 0.00805 0.00822 2.07382 A17 1.95973 -0.00183 0.00000 0.02394 0.02125 1.98098 A18 1.89375 0.01765 0.00000 0.05261 0.05056 1.94431 A19 1.76076 -0.00881 0.00000 -0.05066 -0.05058 1.71018 A20 1.76918 -0.00981 0.00000 -0.04043 -0.04057 1.72861 A21 1.88469 -0.00189 0.00000 0.03519 0.03461 1.91930 A22 1.93782 0.00047 0.00000 0.00636 0.00441 1.94222 A23 2.05394 0.01040 0.00000 0.01691 0.01705 2.07099 A24 2.01383 0.00396 0.00000 0.01517 0.01580 2.02963 A25 1.88840 -0.00206 0.00000 -0.03235 -0.03275 1.85565 A26 1.76052 -0.00873 0.00000 -0.03107 -0.03012 1.73040 A27 1.77096 -0.00977 0.00000 -0.03817 -0.03760 1.73336 A28 2.05208 0.01045 0.00000 0.03484 0.03320 2.08527 A29 2.01286 0.00404 0.00000 0.01978 0.01813 2.03099 A30 1.93658 0.00047 0.00000 0.02205 0.01992 1.95650 D1 -1.16028 0.00223 0.00000 0.00000 0.00086 -1.15942 D2 -3.07615 0.00929 0.00000 0.01632 0.01709 -3.05906 D3 0.70104 -0.00637 0.00000 -0.03172 -0.03087 0.67017 D4 2.86377 -0.01787 0.00000 -0.09755 -0.09812 2.76566 D5 0.94791 -0.01081 0.00000 -0.08124 -0.08189 0.86602 D6 -1.55808 -0.02648 0.00000 -0.12928 -0.12985 -1.68793 D7 0.00659 -0.00006 0.00000 -0.05495 -0.05471 -0.04813 D8 -2.22135 -0.03011 0.00000 -0.16375 -0.16381 -2.38516 D9 2.23483 0.03004 0.00000 0.06338 0.06365 2.29847 D10 0.00689 -0.00001 0.00000 -0.04541 -0.04545 -0.03856 D11 -3.10520 -0.00167 0.00000 0.03128 0.03083 -3.07437 D12 -1.11044 -0.00684 0.00000 0.01028 0.01124 -1.09920 D13 1.01305 -0.00812 0.00000 0.02247 0.02303 1.03608 D14 -1.03246 0.00476 0.00000 0.04392 0.04269 -0.98976 D15 0.96230 -0.00041 0.00000 0.02292 0.02310 0.98540 D16 3.08579 -0.00169 0.00000 0.03511 0.03489 3.12068 D17 1.07177 -0.00159 0.00000 0.01049 0.01039 1.08216 D18 3.06652 -0.00676 0.00000 -0.01050 -0.00920 3.05732 D19 -1.09317 -0.00804 0.00000 0.00168 0.00259 -1.09058 D20 1.16131 -0.00226 0.00000 -0.01657 -0.01728 1.14403 D21 -2.86313 0.01785 0.00000 0.07607 0.07651 -2.78662 D22 3.07843 -0.00929 0.00000 -0.03794 -0.03906 3.03937 D23 -0.94601 0.01082 0.00000 0.05470 0.05473 -0.89128 D24 -0.70434 0.00630 0.00000 0.06216 0.06216 -0.64218 D25 1.55441 0.02641 0.00000 0.15481 0.15595 1.71036 D26 -1.01542 0.00812 0.00000 0.04860 0.04771 -0.96771 D27 3.10340 0.00166 0.00000 0.03968 0.03905 -3.14073 D28 1.10950 0.00681 0.00000 0.03734 0.03691 1.14640 D29 -3.08847 0.00172 0.00000 0.03089 0.03087 -3.05761 D30 1.03036 -0.00473 0.00000 0.02197 0.02220 1.05256 D31 -0.96355 0.00042 0.00000 0.01963 0.02006 -0.94349 D32 1.09295 0.00799 0.00000 0.05157 0.05131 1.14426 D33 -1.07140 0.00154 0.00000 0.04265 0.04264 -1.02876 D34 -3.06531 0.00669 0.00000 0.04031 0.04051 -3.02481 D35 0.00175 -0.00003 0.00000 -0.04390 -0.04372 -0.04197 D36 1.97931 -0.00649 0.00000 -0.08602 -0.08678 1.89253 D37 -1.96658 0.01116 0.00000 0.01343 0.01393 -1.95265 D38 -1.97455 0.00647 0.00000 -0.01440 -0.01405 -1.98860 D39 0.00300 0.00002 0.00000 -0.05652 -0.05710 -0.05410 D40 2.34030 0.01767 0.00000 0.04293 0.04361 2.38391 D41 1.96601 -0.01120 0.00000 -0.06270 -0.06249 1.90352 D42 -2.33962 -0.01766 0.00000 -0.10482 -0.10555 -2.44516 D43 -0.00232 -0.00001 0.00000 -0.00537 -0.00484 -0.00716 Item Value Threshold Converged? Maximum Force 0.044108 0.000450 NO RMS Force 0.011764 0.000300 NO Maximum Displacement 0.176885 0.001800 NO RMS Displacement 0.056904 0.001200 NO Predicted change in Energy=-3.132235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105717 0.296829 0.086088 2 6 0 0.258911 0.090705 0.307794 3 6 0 -0.743326 2.680800 0.379466 4 6 0 -1.613999 1.634047 0.093877 5 1 0 -1.727131 -0.411741 0.665237 6 1 0 -2.568522 1.740490 0.645287 7 6 0 0.953443 1.056798 -1.537791 8 1 0 2.030748 0.844749 -1.425822 9 1 0 0.485713 0.379158 -2.275204 10 6 0 0.544038 2.350980 -1.566050 11 1 0 1.281917 3.155687 -1.426065 12 1 0 -0.212440 2.609145 -2.326654 13 1 0 -1.129300 3.700055 0.283960 14 1 0 0.621584 -0.938915 0.214680 15 1 0 0.042731 2.545558 1.122584 16 1 0 0.789574 0.700235 1.041109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397802 0.000000 3 C 2.429139 2.778166 0.000000 4 C 1.430581 2.436279 1.391160 0.000000 5 H 1.106183 2.079563 3.257814 2.127087 0.000000 6 H 2.129943 3.290907 2.070311 1.107473 2.310939 7 C 2.730325 2.195881 3.031878 3.096339 3.767680 8 H 3.524699 2.591026 3.784922 4.026991 4.480285 9 H 2.848707 2.608931 3.722280 3.405302 3.764092 10 C 3.109789 2.949819 2.356081 2.815399 4.215386 11 H 4.020009 3.667004 2.754464 3.607207 5.114143 12 H 3.459201 3.674918 2.758634 2.962120 4.513474 13 H 3.409055 3.867183 1.094065 2.130600 4.172486 14 H 2.127715 1.095592 3.872012 3.410654 2.448955 15 H 2.729476 2.595558 1.090138 2.152637 3.476665 16 H 2.160308 1.091275 2.590404 2.747074 2.776973 6 7 8 9 10 6 H 0.000000 7 C 4.199702 0.000000 8 H 5.123000 1.103670 0.000000 9 H 4.439690 1.105325 1.823556 0.000000 10 C 3.866618 1.357689 2.121015 2.096279 0.000000 11 H 4.595559 2.127373 2.429235 3.010663 1.100734 12 H 3.890773 2.095559 2.992738 2.337286 1.103370 13 H 2.458009 3.826670 4.589339 4.492877 2.835948 14 H 4.188248 2.676594 2.803292 2.820513 3.741714 15 H 2.773913 3.181728 3.652305 4.053947 2.741883 16 H 3.537742 2.608585 2.765347 3.345647 3.095565 11 12 13 14 15 11 H 0.000000 12 H 1.828352 0.000000 13 H 3.005743 2.974227 0.000000 14 H 4.460252 4.443276 4.958875 0.000000 15 H 2.898870 3.459248 1.846567 3.647042 0.000000 16 H 3.515479 3.998724 3.640642 1.843372 1.992393 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 1.113243 0.819741 -0.457840 2 6 0 0.309548 1.398302 0.528665 3 6 0 0.655590 -1.358199 0.515735 4 6 0 1.265676 -0.602519 -0.480291 5 1 0 2.067781 1.364946 -0.581328 6 1 0 2.308174 -0.932231 -0.656316 7 6 0 -1.590148 0.555889 -0.180834 8 1 0 -2.258820 1.056597 0.540456 9 1 0 -1.635331 1.040715 -1.173127 10 6 0 -1.526294 -0.800291 -0.176537 11 1 0 -2.098244 -1.367094 0.573945 12 1 0 -1.532422 -1.294283 -1.163127 13 1 0 0.702653 -2.447440 0.424542 14 1 0 0.154453 2.480888 0.463292 15 1 0 0.608360 -0.975352 1.535342 16 1 0 0.317705 0.995711 1.542931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4314479 3.4641667 2.3381177 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 140.3903514524 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) = 0.208941771042 A.U. after 15 cycles Convg = 0.5903D-08 -V/T = 1.0098 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 0.005277938 0.041095175 0.053327135 2 6 -0.012587056 -0.010732998 -0.026383044 3 6 -0.012505032 0.001876544 -0.029724345 4 6 0.028673793 -0.029816363 0.054021055 5 1 -0.012296635 -0.016976873 -0.032459300 6 1 -0.019380926 0.004861458 -0.033499089 7 6 0.015115097 -0.023214582 -0.007417373 8 1 -0.002942578 -0.004792992 0.014275935 9 1 -0.005740196 -0.008000886 0.011521721 10 6 -0.004296404 0.024429072 -0.003712259 11 1 -0.005879103 0.002650192 0.014252781 12 1 -0.011027224 0.004287195 0.012642725 13 1 0.002468743 0.005040805 -0.001222648 14 1 0.005229113 -0.002146979 -0.001384957 15 1 0.018150516 -0.000330341 -0.012541214 16 1 0.011739953 0.011771575 -0.011697121 ------------------------------------------------------------------- Cartesian Forces: Max 0.054021055 RMS 0.019173315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027335833 RMS 0.009277148 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.10298 -0.00031 0.00677 0.00955 0.01004 Eigenvalues --- 0.01660 0.01895 0.02190 0.03064 0.03164 Eigenvalues --- 0.03317 0.03469 0.03616 0.03817 0.04217 Eigenvalues --- 0.04247 0.04428 0.04614 0.04740 0.05598 Eigenvalues --- 0.06667 0.06823 0.06922 0.08128 0.08397 Eigenvalues --- 0.10353 0.14925 0.15071 0.29435 0.31218 Eigenvalues --- 0.31526 0.31807 0.32210 0.34060 0.34362 Eigenvalues --- 0.38717 0.38872 0.40230 0.41159 0.47798 Eigenvalues --- 0.51092 0.92046 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 D6 1 -0.61058 -0.55542 0.17876 -0.17711 0.16384 R2 D25 D40 D42 R1 1 -0.16363 -0.16317 -0.12804 0.11758 0.10743 RFO step: Lambda0=1.363022290D-03 Lambda=-6.43083453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.08487641 RMS(Int)= 0.00428534 Iteration 2 RMS(Cart)= 0.00442437 RMS(Int)= 0.00179968 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00179965 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00179965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64146 0.00031 0.00000 -0.02267 -0.02294 2.61852 R2 2.70341 -0.01384 0.00000 -0.01220 -0.01109 2.69231 R3 2.09038 0.00079 0.00000 -0.00626 -0.00626 2.08412 R4 4.14961 -0.02105 0.00000 0.04291 0.04303 4.19264 R5 2.07037 0.00387 0.00000 0.00314 0.00314 2.07351 R6 2.06221 0.00442 0.00000 0.00579 0.00579 2.06800 R7 2.62891 0.00216 0.00000 -0.01100 -0.00962 2.61929 R8 4.45235 -0.02629 0.00000 -0.17793 -0.17868 4.27367 R9 2.06748 0.00393 0.00000 0.00560 0.00560 2.07308 R10 2.06006 0.00458 0.00000 0.00729 0.00729 2.06735 R11 2.09282 0.00049 0.00000 -0.00801 -0.00801 2.08481 R12 2.08563 -0.00050 0.00000 -0.00559 -0.00559 2.08004 R13 2.08876 -0.00035 0.00000 -0.00473 -0.00473 2.08403 R14 2.56566 0.02734 0.00000 0.01424 0.01302 2.57868 R15 2.08009 -0.00019 0.00000 -0.00232 -0.00232 2.07776 R16 2.08507 -0.00015 0.00000 -0.00157 -0.00157 2.08350 A1 2.07583 0.00415 0.00000 0.00455 0.00266 2.07850 A2 1.95081 0.01313 0.00000 0.07195 0.06803 2.01884 A3 1.97829 -0.00077 0.00000 0.03577 0.03037 2.00866 A4 1.68162 0.00349 0.00000 -0.02822 -0.02806 1.65356 A5 2.03563 0.00542 0.00000 0.03119 0.03034 2.06597 A6 2.09319 0.00055 0.00000 0.01185 0.00939 2.10257 A7 1.81041 -0.00729 0.00000 -0.01617 -0.01587 1.79455 A8 1.73680 -0.00857 0.00000 -0.05112 -0.05090 1.68590 A9 2.00540 0.00095 0.00000 0.01132 0.00947 2.01487 A10 1.63797 0.00350 0.00000 0.06467 0.06477 1.70274 A11 2.05134 0.00532 0.00000 0.01489 0.01421 2.06555 A12 2.09195 0.00060 0.00000 0.02195 0.02401 2.11596 A13 1.82461 -0.00721 0.00000 -0.03264 -0.03310 1.79151 A14 1.72291 -0.00930 0.00000 -0.10610 -0.10733 1.61558 A15 2.01470 0.00083 0.00000 0.00217 -0.00232 2.01237 A16 2.07382 0.00493 0.00000 0.02313 0.02257 2.09639 A17 1.98098 -0.00171 0.00000 0.02254 0.01599 1.99698 A18 1.94431 0.01391 0.00000 0.07289 0.06730 2.01161 A19 1.71018 -0.00672 0.00000 -0.06361 -0.06245 1.64773 A20 1.72861 -0.00760 0.00000 -0.05224 -0.05006 1.67854 A21 1.91930 -0.00198 0.00000 0.00787 0.00485 1.92416 A22 1.94222 0.00033 0.00000 0.01630 0.01230 1.95452 A23 2.07099 0.00771 0.00000 0.03182 0.03136 2.10235 A24 2.02963 0.00297 0.00000 0.02481 0.02398 2.05361 A25 1.85565 0.00094 0.00000 0.00555 0.00165 1.85730 A26 1.73040 -0.00820 0.00000 -0.04180 -0.03926 1.69114 A27 1.73336 -0.00907 0.00000 -0.05374 -0.05270 1.68066 A28 2.08527 0.00713 0.00000 0.02523 0.02444 2.10972 A29 2.03099 0.00266 0.00000 0.01499 0.01525 2.04624 A30 1.95650 0.00053 0.00000 0.01754 0.01461 1.97111 D1 -1.15942 0.00323 0.00000 0.03322 0.03396 -1.12546 D2 -3.05906 0.00811 0.00000 0.05892 0.06036 -2.99870 D3 0.67017 -0.00459 0.00000 -0.04180 -0.04130 0.62887 D4 2.76566 -0.01575 0.00000 -0.11436 -0.11566 2.65000 D5 0.86602 -0.01087 0.00000 -0.08866 -0.08926 0.77676 D6 -1.68793 -0.02357 0.00000 -0.18938 -0.19092 -1.87885 D7 -0.04813 0.00057 0.00000 0.02200 0.02121 -0.02691 D8 -2.38516 -0.02535 0.00000 -0.14808 -0.14830 -2.53346 D9 2.29847 0.02567 0.00000 0.18657 0.18587 2.48435 D10 -0.03856 -0.00025 0.00000 0.01648 0.01636 -0.02220 D11 -3.07437 -0.00206 0.00000 0.09295 0.09227 -2.98209 D12 -1.09920 -0.00497 0.00000 0.08348 0.08422 -1.01499 D13 1.03608 -0.00643 0.00000 0.08741 0.08735 1.12343 D14 -0.98976 0.00296 0.00000 0.11212 0.11119 -0.87857 D15 0.98540 0.00005 0.00000 0.10265 0.10314 1.08854 D16 3.12068 -0.00141 0.00000 0.10658 0.10628 -3.05623 D17 1.08216 -0.00155 0.00000 0.10015 0.09919 1.18135 D18 3.05732 -0.00446 0.00000 0.09068 0.09113 -3.13473 D19 -1.09058 -0.00592 0.00000 0.09462 0.09427 -0.99631 D20 1.14403 -0.00310 0.00000 -0.02207 -0.02461 1.11941 D21 -2.78662 0.01579 0.00000 0.12391 0.12438 -2.66225 D22 3.03937 -0.00811 0.00000 -0.01905 -0.02075 3.01862 D23 -0.89128 0.01079 0.00000 0.12694 0.12824 -0.76304 D24 -0.64218 0.00555 0.00000 0.05877 0.05709 -0.58509 D25 1.71036 0.02444 0.00000 0.20475 0.20608 1.91644 D26 -0.96771 0.00643 0.00000 0.13746 0.13666 -0.83105 D27 -3.14073 0.00192 0.00000 0.12660 0.12684 -3.01390 D28 1.14640 0.00572 0.00000 0.13236 0.13153 1.27793 D29 -3.05761 0.00125 0.00000 0.10727 0.10813 -2.94948 D30 1.05256 -0.00326 0.00000 0.09642 0.09831 1.15087 D31 -0.94349 0.00054 0.00000 0.10217 0.10300 -0.84049 D32 1.14426 0.00623 0.00000 0.15605 0.15358 1.29784 D33 -1.02876 0.00172 0.00000 0.14520 0.14376 -0.88500 D34 -3.02481 0.00551 0.00000 0.15096 0.14845 -2.87636 D35 -0.04197 0.00046 0.00000 -0.11854 -0.11976 -0.16173 D36 1.89253 -0.00546 0.00000 -0.15408 -0.15563 1.73690 D37 -1.95265 0.00962 0.00000 -0.06389 -0.06392 -2.01657 D38 -1.98860 0.00592 0.00000 -0.06147 -0.06114 -2.04974 D39 -0.05410 -0.00001 0.00000 -0.09702 -0.09701 -0.15110 D40 2.38391 0.01508 0.00000 -0.00683 -0.00530 2.37861 D41 1.90352 -0.00870 0.00000 -0.16451 -0.16581 1.73771 D42 -2.44516 -0.01463 0.00000 -0.20006 -0.20168 -2.64685 D43 -0.00716 0.00045 0.00000 -0.10987 -0.10997 -0.11713 Item Value Threshold Converged? Maximum Force 0.027336 0.000450 NO RMS Force 0.009277 0.000300 NO Maximum Displacement 0.306217 0.001800 NO RMS Displacement 0.085330 0.001200 NO Predicted change in Energy=-3.765573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073090 0.270646 0.147867 2 6 0 0.283672 0.076729 0.351950 3 6 0 -0.737644 2.677165 0.317311 4 6 0 -1.585599 1.599575 0.114933 5 1 0 -1.737858 -0.475486 0.614443 6 1 0 -2.596542 1.709246 0.542825 7 6 0 0.896336 1.062832 -1.538725 8 1 0 1.950039 0.755277 -1.456963 9 1 0 0.323670 0.400285 -2.209022 10 6 0 0.557590 2.384451 -1.513318 11 1 0 1.304644 3.153886 -1.270856 12 1 0 -0.190458 2.727895 -2.246850 13 1 0 -1.136351 3.688530 0.170200 14 1 0 0.688122 -0.937094 0.239943 15 1 0 0.118345 2.606035 0.994839 16 1 0 0.843346 0.734606 1.023921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385661 0.000000 3 C 2.435686 2.794021 0.000000 4 C 1.424711 2.422686 1.386068 0.000000 5 H 1.102871 2.111972 3.320832 2.139759 0.000000 6 H 2.132245 3.316199 2.107896 1.103234 2.348514 7 C 2.711233 2.218650 2.953105 3.030293 3.733836 8 H 3.456827 2.551348 3.750379 3.960357 4.405234 9 H 2.742749 2.581641 3.562714 3.237958 3.604002 10 C 3.144332 2.979906 2.261530 2.803657 4.239775 11 H 3.997432 3.625573 2.630681 3.562274 5.097403 12 H 3.542849 3.742625 2.622386 2.966065 4.565424 13 H 3.418542 3.885178 1.097027 2.137432 4.230626 14 H 2.137518 1.097252 3.886086 3.408830 2.497742 15 H 2.755162 2.614962 1.093993 2.165785 3.617453 16 H 2.157650 1.094341 2.602376 2.733899 2.880036 6 7 8 9 10 6 H 0.000000 7 C 4.117147 0.000000 8 H 5.057728 1.100711 0.000000 9 H 4.220626 1.102820 1.826660 0.000000 10 C 3.825203 1.364577 2.143897 2.115570 0.000000 11 H 4.538246 2.147319 2.490882 3.069981 1.099504 12 H 3.822195 2.110686 3.016101 2.384015 1.102542 13 H 2.487685 3.734505 4.558227 4.313341 2.721083 14 H 4.228933 2.684533 2.708514 2.814044 3.758141 15 H 2.894679 3.066869 3.576554 3.895153 2.555951 16 H 3.607521 2.584123 2.716613 3.291467 3.039938 11 12 13 14 15 11 H 0.000000 12 H 1.835582 0.000000 13 H 2.884604 2.767609 0.000000 14 H 4.404399 4.515328 4.972923 0.000000 15 H 2.615495 3.258643 1.850970 3.667189 0.000000 16 H 3.366261 3.967353 3.657008 1.852915 2.007167 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 1.253998 0.658088 -0.403289 2 6 0 0.527439 1.356704 0.547554 3 6 0 0.379150 -1.432757 0.488660 4 6 0 1.161726 -0.763185 -0.438935 5 1 0 2.250188 1.068090 -0.639570 6 1 0 2.097898 -1.274057 -0.721276 7 6 0 -1.451467 0.760496 -0.259215 8 1 0 -2.017029 1.450475 0.385481 9 1 0 -1.296671 1.173264 -1.270093 10 6 0 -1.621005 -0.588676 -0.144921 11 1 0 -2.211258 -1.015450 0.678714 12 1 0 -1.705994 -1.167594 -1.079388 13 1 0 0.234049 -2.513066 0.364772 14 1 0 0.497920 2.451504 0.480445 15 1 0 0.267791 -1.060298 1.511252 16 1 0 0.384059 0.943114 1.550533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4188687 3.5628881 2.3637795 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 140.8361288045 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) = 0.172559785080 A.U. after 15 cycles Convg = 0.5696D-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 0.000998311 0.033244600 0.045507638 2 6 -0.005877991 -0.010615762 -0.019434567 3 6 -0.009271466 0.001377370 -0.022169876 4 6 0.019262676 -0.019694723 0.048309204 5 1 -0.007261817 -0.013054175 -0.029130668 6 1 -0.013286454 0.004250310 -0.029103662 7 6 0.009775692 -0.012146580 -0.008995715 8 1 -0.001783924 -0.002460380 0.012898090 9 1 -0.003944683 -0.004565718 0.007608583 10 6 -0.000880697 0.011916658 -0.003562233 11 1 -0.003487465 0.000036461 0.009303048 12 1 -0.008583332 0.002710037 0.010585075 13 1 0.001422262 0.002385858 0.000224123 14 1 0.002848044 -0.000736716 0.000455143 15 1 0.011255554 -0.000988168 -0.010718753 16 1 0.008815291 0.008340927 -0.011775431 ------------------------------------------------------------------- Cartesian Forces: Max 0.048309204 RMS 0.015188957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019904503 RMS 0.006680545 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.10226 0.00049 0.00772 0.00957 0.01141 Eigenvalues --- 0.01646 0.01941 0.02184 0.03014 0.03144 Eigenvalues --- 0.03310 0.03444 0.03541 0.03733 0.04198 Eigenvalues --- 0.04242 0.04391 0.04555 0.04655 0.05529 Eigenvalues --- 0.06569 0.06653 0.06946 0.08013 0.08242 Eigenvalues --- 0.10097 0.14656 0.14831 0.29336 0.31224 Eigenvalues --- 0.31527 0.31805 0.32179 0.34058 0.34360 Eigenvalues --- 0.38714 0.38871 0.40235 0.41144 0.47805 Eigenvalues --- 0.51013 0.91937 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 D6 1 -0.60510 -0.56560 0.17897 -0.17713 0.16333 R2 D25 D40 D42 R7 1 -0.16329 -0.16077 -0.13312 0.11464 0.10914 RFO step: Lambda0=4.706297966D-04 Lambda=-4.54841190D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.06387290 RMS(Int)= 0.00856728 Iteration 2 RMS(Cart)= 0.00719403 RMS(Int)= 0.00252015 Iteration 3 RMS(Cart)= 0.00008199 RMS(Int)= 0.00251861 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00251861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61852 0.00320 0.00000 -0.01127 -0.01034 2.60818 R2 2.69231 -0.00952 0.00000 -0.01758 -0.01630 2.67601 R3 2.08412 0.00088 0.00000 -0.00727 -0.00727 2.07685 R4 4.19264 -0.01507 0.00000 -0.08519 -0.08558 4.10706 R5 2.07351 0.00168 0.00000 0.00205 0.00205 2.07556 R6 2.06800 0.00229 0.00000 0.00607 0.00607 2.07408 R7 2.61929 -0.00047 0.00000 -0.01695 -0.01659 2.60270 R8 4.27367 -0.01656 0.00000 -0.12105 -0.12152 4.15215 R9 2.07308 0.00165 0.00000 0.00228 0.00228 2.07536 R10 2.06735 0.00223 0.00000 0.00665 0.00665 2.07400 R11 2.08481 0.00131 0.00000 -0.00665 -0.00665 2.07816 R12 2.08004 -0.00006 0.00000 -0.00474 -0.00474 2.07531 R13 2.08403 0.00017 0.00000 -0.00103 -0.00103 2.08300 R14 2.57868 0.01247 0.00000 0.00957 0.00835 2.58703 R15 2.07776 -0.00029 0.00000 -0.00209 -0.00209 2.07567 R16 2.08350 -0.00037 0.00000 -0.00453 -0.00453 2.07898 A1 2.07850 0.00340 0.00000 0.02159 0.01915 2.09764 A2 2.01884 0.00828 0.00000 0.07156 0.06240 2.08124 A3 2.00866 -0.00117 0.00000 0.03043 0.01971 2.02836 A4 1.65356 0.00293 0.00000 0.03851 0.04034 1.69390 A5 2.06597 0.00388 0.00000 0.02859 0.02724 2.09322 A6 2.10257 0.00016 0.00000 0.01048 0.01076 2.11334 A7 1.79455 -0.00487 0.00000 -0.02719 -0.02881 1.76574 A8 1.68590 -0.00720 0.00000 -0.10628 -0.10692 1.57898 A9 2.01487 0.00015 0.00000 0.00467 0.00055 2.01542 A10 1.70274 0.00363 0.00000 0.03072 0.03253 1.73527 A11 2.06555 0.00330 0.00000 0.02697 0.02601 2.09156 A12 2.11596 -0.00001 0.00000 0.00635 0.00613 2.12209 A13 1.79151 -0.00495 0.00000 -0.02782 -0.02916 1.76236 A14 1.61558 -0.00707 0.00000 -0.09379 -0.09433 1.52126 A15 2.01237 0.00024 0.00000 0.00547 0.00210 2.01448 A16 2.09639 0.00160 0.00000 0.00857 0.00565 2.10204 A17 1.99698 0.00056 0.00000 0.04173 0.03165 2.02863 A18 2.01161 0.00803 0.00000 0.07334 0.06447 2.07608 A19 1.64773 -0.00558 0.00000 -0.05865 -0.05702 1.59072 A20 1.67854 -0.00403 0.00000 -0.03340 -0.03314 1.64540 A21 1.92416 -0.00157 0.00000 -0.01825 -0.01902 1.90513 A22 1.95452 0.00051 0.00000 0.02452 0.02168 1.97621 A23 2.10235 0.00529 0.00000 0.03675 0.03419 2.13655 A24 2.05361 0.00077 0.00000 0.00566 0.00455 2.05816 A25 1.85730 0.00170 0.00000 0.04107 0.04035 1.89766 A26 1.69114 -0.00485 0.00000 -0.06501 -0.06477 1.62637 A27 1.68066 -0.00786 0.00000 -0.09504 -0.09421 1.58646 A28 2.10972 0.00310 0.00000 0.01705 0.01642 2.12614 A29 2.04624 0.00248 0.00000 0.03194 0.03194 2.07818 A30 1.97111 0.00042 0.00000 0.01557 0.00944 1.98055 D1 -1.12546 0.00301 0.00000 0.03788 0.03911 -1.08636 D2 -2.99870 0.00596 0.00000 0.03947 0.04055 -2.95815 D3 0.62887 -0.00364 0.00000 -0.06147 -0.06010 0.56877 D4 2.65000 -0.01326 0.00000 -0.16907 -0.17076 2.47924 D5 0.77676 -0.01030 0.00000 -0.16748 -0.16932 0.60744 D6 -1.87885 -0.01990 0.00000 -0.26842 -0.26997 -2.14882 D7 -0.02691 -0.00046 0.00000 -0.00380 -0.00359 -0.03051 D8 -2.53346 -0.01939 0.00000 -0.22559 -0.22443 -2.75789 D9 2.48435 0.01898 0.00000 0.21632 0.21508 2.69943 D10 -0.02220 0.00005 0.00000 -0.00547 -0.00576 -0.02795 D11 -2.98209 -0.00264 0.00000 -0.03980 -0.03914 -3.02124 D12 -1.01499 -0.00347 0.00000 -0.02801 -0.02714 -1.04212 D13 1.12343 -0.00522 0.00000 -0.04517 -0.04428 1.07915 D14 -0.87857 0.00123 0.00000 -0.00395 -0.00509 -0.88366 D15 1.08854 0.00040 0.00000 0.00784 0.00692 1.09546 D16 -3.05623 -0.00135 0.00000 -0.00933 -0.01023 -3.06645 D17 1.18135 -0.00214 0.00000 -0.03982 -0.03855 1.14280 D18 -3.13473 -0.00297 0.00000 -0.02802 -0.02654 3.12191 D19 -0.99631 -0.00472 0.00000 -0.04519 -0.04368 -1.03999 D20 1.11941 -0.00367 0.00000 -0.04863 -0.04948 1.06994 D21 -2.66225 0.01282 0.00000 0.16384 0.16531 -2.49694 D22 3.01862 -0.00622 0.00000 -0.05386 -0.05460 2.96402 D23 -0.76304 0.01028 0.00000 0.15861 0.16019 -0.60285 D24 -0.58509 0.00246 0.00000 0.04219 0.04109 -0.54400 D25 1.91644 0.01895 0.00000 0.25466 0.25588 2.17231 D26 -0.83105 0.00387 0.00000 0.03493 0.03433 -0.79673 D27 -3.01390 0.00201 0.00000 0.03051 0.03202 -2.98188 D28 1.27793 0.00386 0.00000 0.04325 0.04115 1.31908 D29 -2.94948 0.00055 0.00000 0.00376 0.00445 -2.94503 D30 1.15087 -0.00131 0.00000 -0.00066 0.00214 1.15301 D31 -0.84049 0.00054 0.00000 0.01208 0.01128 -0.82922 D32 1.29784 0.00305 0.00000 0.02826 0.02704 1.32488 D33 -0.88500 0.00119 0.00000 0.02385 0.02473 -0.86027 D34 -2.87636 0.00303 0.00000 0.03658 0.03386 -2.84250 D35 -0.16173 -0.00082 0.00000 -0.00167 -0.00139 -0.16312 D36 1.73690 -0.00415 0.00000 -0.04565 -0.04607 1.69083 D37 -2.01657 0.00654 0.00000 0.07356 0.07376 -1.94282 D38 -2.04974 0.00451 0.00000 0.06657 0.06773 -1.98201 D39 -0.15110 0.00117 0.00000 0.02259 0.02304 -0.12807 D40 2.37861 0.01187 0.00000 0.14179 0.14287 2.52147 D41 1.73771 -0.00654 0.00000 -0.05307 -0.05309 1.68462 D42 -2.64685 -0.00988 0.00000 -0.09705 -0.09778 -2.74462 D43 -0.11713 0.00082 0.00000 0.02216 0.02206 -0.09508 Item Value Threshold Converged? Maximum Force 0.019905 0.000450 NO RMS Force 0.006681 0.000300 NO Maximum Displacement 0.224196 0.001800 NO RMS Displacement 0.069227 0.001200 NO Predicted change in Energy=-3.386136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059439 0.288322 0.209533 2 6 0 0.298455 0.076327 0.336429 3 6 0 -0.730621 2.688750 0.299865 4 6 0 -1.573856 1.607164 0.173190 5 1 0 -1.757875 -0.496525 0.532105 6 1 0 -2.633171 1.723376 0.444696 7 6 0 0.894124 1.045862 -1.515240 8 1 0 1.931833 0.712054 -1.381876 9 1 0 0.299882 0.373163 -2.155060 10 6 0 0.535958 2.366270 -1.466365 11 1 0 1.248731 3.149217 -1.174079 12 1 0 -0.265069 2.727712 -2.128210 13 1 0 -1.107832 3.701510 0.104567 14 1 0 0.711769 -0.930933 0.191710 15 1 0 0.186783 2.635267 0.899898 16 1 0 0.928549 0.767044 0.911334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380189 0.000000 3 C 2.424528 2.808040 0.000000 4 C 1.416083 2.423976 1.377287 0.000000 5 H 1.099022 2.143581 3.354872 2.142006 0.000000 6 H 2.142735 3.364360 2.138368 1.099713 2.387832 7 C 2.713876 2.173362 2.938279 3.042496 3.688317 8 H 3.414651 2.454516 3.718096 3.938186 4.328734 9 H 2.728782 2.509109 3.528531 3.233326 3.494506 10 C 3.109951 2.924092 2.197222 2.777715 4.177457 11 H 3.927691 3.553493 2.510453 3.487128 5.024160 12 H 3.470835 3.663584 2.472611 2.874891 4.438632 13 H 3.415145 3.895300 1.098232 2.146666 4.269525 14 H 2.150367 1.098336 3.897985 3.415605 2.530557 15 H 2.745511 2.622622 1.097511 2.164475 3.704739 16 H 2.161897 1.097554 2.611454 2.740929 2.992875 6 7 8 9 10 6 H 0.000000 7 C 4.091722 0.000000 8 H 5.019801 1.098205 0.000000 9 H 4.145431 1.102278 1.837369 0.000000 10 C 3.756174 1.368995 2.166111 2.121911 0.000000 11 H 4.441015 2.160147 2.539600 3.093398 1.098399 12 H 3.638193 2.132622 3.073478 2.421526 1.100147 13 H 2.520985 3.699198 4.515077 4.262096 2.636805 14 H 4.277613 2.618139 2.581499 2.716182 3.694816 15 H 2.998482 2.976480 3.456941 3.802982 2.406966 16 H 3.717280 2.442782 2.503680 3.154859 2.892248 11 12 13 14 15 11 H 0.000000 12 H 1.838374 0.000000 13 H 2.737398 2.577562 0.000000 14 H 4.336050 4.440937 4.977757 0.000000 15 H 2.386055 3.063031 1.856193 3.673543 0.000000 16 H 3.182171 3.808906 3.661804 1.856873 2.010125 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 1.250488 0.692745 -0.338547 2 6 0 0.435133 1.382488 0.535737 3 6 0 0.397038 -1.424696 0.477788 4 6 0 1.216042 -0.722360 -0.378295 5 1 0 2.175139 1.166163 -0.697358 6 1 0 2.106758 -1.218894 -0.789935 7 6 0 -1.462809 0.717227 -0.288123 8 1 0 -2.013583 1.403943 0.368476 9 1 0 -1.268697 1.135117 -1.289475 10 6 0 -1.552553 -0.643502 -0.167670 11 1 0 -2.087308 -1.116998 0.666788 12 1 0 -1.519919 -1.263833 -1.075662 13 1 0 0.249264 -2.502978 0.330872 14 1 0 0.334972 2.472677 0.447425 15 1 0 0.154888 -1.048200 1.479858 16 1 0 0.168450 0.961595 1.513671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4353410 3.6858553 2.3934859 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 141.5200800385 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) = 0.139331815728 A.U. after 13 cycles Convg = 0.9486D-08 -V/T = 1.0065 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 -0.000327896 0.019539936 0.035146703 2 6 -0.002809760 -0.006731187 -0.012888880 3 6 -0.003261248 0.004870498 -0.013849441 4 6 0.009809850 -0.014237047 0.036592988 5 1 -0.003183988 -0.009049635 -0.022202008 6 1 -0.007155056 0.003286639 -0.022132222 7 6 0.003128006 -0.005484741 -0.008564560 8 1 -0.000212792 0.000659625 0.007406108 9 1 -0.001401644 -0.002814936 0.003942653 10 6 0.000820884 0.006969752 -0.004621507 11 1 -0.000184448 -0.001020351 0.004740766 12 1 -0.004542764 0.000462998 0.004591695 13 1 -0.000037371 0.000785801 0.002195006 14 1 0.000212983 -0.000492249 0.002241235 15 1 0.004902748 -0.000384153 -0.005566058 16 1 0.004242496 0.003639050 -0.007032476 ------------------------------------------------------------------- Cartesian Forces: Max 0.036592988 RMS 0.010521955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012748797 RMS 0.003854937 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.10217 0.00049 0.00763 0.00952 0.01128 Eigenvalues --- 0.01678 0.01799 0.02159 0.02926 0.02978 Eigenvalues --- 0.03176 0.03284 0.03593 0.03647 0.04172 Eigenvalues --- 0.04221 0.04401 0.04611 0.04736 0.05446 Eigenvalues --- 0.06032 0.06840 0.06917 0.07585 0.08149 Eigenvalues --- 0.09777 0.14346 0.14576 0.29143 0.31220 Eigenvalues --- 0.31522 0.31804 0.32136 0.34058 0.34356 Eigenvalues --- 0.38711 0.38871 0.40221 0.41130 0.47753 Eigenvalues --- 0.50950 0.91867 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 D6 1 -0.60377 -0.56584 0.17831 -0.17578 0.16872 D25 R2 D40 D42 R7 1 -0.16549 -0.16252 -0.13593 0.11731 0.10693 RFO step: Lambda0=3.523046043D-06 Lambda=-2.46491712D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04779089 RMS(Int)= 0.01078960 Iteration 2 RMS(Cart)= 0.00730211 RMS(Int)= 0.00291536 Iteration 3 RMS(Cart)= 0.00013249 RMS(Int)= 0.00291203 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00291203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60818 0.00160 0.00000 0.00856 0.00921 2.61739 R2 2.67601 -0.00443 0.00000 -0.06280 -0.06190 2.61411 R3 2.07685 0.00197 0.00000 -0.00086 -0.00086 2.07599 R4 4.10706 -0.00458 0.00000 -0.10895 -0.10929 3.99777 R5 2.07556 0.00024 0.00000 0.00031 0.00031 2.07587 R6 2.07408 0.00104 0.00000 0.00668 0.00668 2.08076 R7 2.60270 0.00347 0.00000 0.01577 0.01605 2.61874 R8 4.15215 -0.00457 0.00000 -0.06426 -0.06455 4.08760 R9 2.07536 0.00035 0.00000 0.00029 0.00029 2.07565 R10 2.07400 0.00107 0.00000 0.00683 0.00683 2.08082 R11 2.07816 0.00178 0.00000 -0.00150 -0.00150 2.07665 R12 2.07531 0.00050 0.00000 0.00401 0.00401 2.07931 R13 2.08300 0.00019 0.00000 -0.00068 -0.00068 2.08233 R14 2.58703 0.00504 0.00000 0.01503 0.01417 2.60120 R15 2.07567 0.00041 0.00000 0.00228 0.00228 2.07795 R16 2.07898 0.00070 0.00000 0.00281 0.00281 2.08178 A1 2.09764 0.00120 0.00000 0.01564 0.01241 2.11006 A2 2.08124 0.00232 0.00000 0.01186 -0.00121 2.08003 A3 2.02836 0.00100 0.00000 0.06530 0.05315 2.08151 A4 1.69390 0.00174 0.00000 0.03455 0.03650 1.73040 A5 2.09322 0.00172 0.00000 0.01284 0.01131 2.10452 A6 2.11334 -0.00021 0.00000 -0.01357 -0.01205 2.10129 A7 1.76574 -0.00222 0.00000 -0.00891 -0.00955 1.75619 A8 1.57898 -0.00301 0.00000 -0.03434 -0.03542 1.54356 A9 2.01542 -0.00032 0.00000 0.00257 0.00239 2.01781 A10 1.73527 0.00118 0.00000 0.02206 0.02347 1.75874 A11 2.09156 0.00186 0.00000 0.01153 0.01021 2.10177 A12 2.12209 -0.00059 0.00000 -0.02063 -0.01946 2.10262 A13 1.76236 -0.00197 0.00000 -0.00187 -0.00244 1.75991 A14 1.52126 -0.00210 0.00000 -0.01771 -0.01823 1.50303 A15 2.01448 -0.00037 0.00000 0.00699 0.00700 2.02148 A16 2.10204 0.00161 0.00000 0.02305 0.01961 2.12165 A17 2.02863 0.00071 0.00000 0.05620 0.04419 2.07282 A18 2.07608 0.00224 0.00000 0.01308 0.00046 2.07654 A19 1.59072 -0.00231 0.00000 -0.03332 -0.03234 1.55837 A20 1.64540 -0.00288 0.00000 -0.03465 -0.03399 1.61141 A21 1.90513 0.00021 0.00000 0.01248 0.01066 1.91579 A22 1.97621 0.00064 0.00000 0.01575 0.01452 1.99073 A23 2.13655 0.00103 0.00000 -0.00480 -0.00601 2.13053 A24 2.05816 0.00073 0.00000 0.01592 0.01700 2.07517 A25 1.89766 0.00045 0.00000 0.00722 0.00618 1.90384 A26 1.62637 -0.00195 0.00000 -0.01492 -0.01446 1.61192 A27 1.58646 -0.00299 0.00000 -0.03976 -0.03923 1.54723 A28 2.12614 0.00101 0.00000 -0.00524 -0.00628 2.11986 A29 2.07818 0.00034 0.00000 0.00477 0.00553 2.08372 A30 1.98055 0.00067 0.00000 0.02294 0.02218 2.00273 D1 -1.08636 0.00202 0.00000 0.03921 0.03903 -1.04733 D2 -2.95815 0.00302 0.00000 0.02374 0.02273 -2.93542 D3 0.56877 -0.00051 0.00000 0.01755 0.01719 0.58596 D4 2.47924 -0.01022 0.00000 -0.22250 -0.22082 2.25842 D5 0.60744 -0.00922 0.00000 -0.23797 -0.23712 0.37033 D6 -2.14882 -0.01275 0.00000 -0.24416 -0.24266 -2.39148 D7 -0.03051 -0.00004 0.00000 -0.00590 -0.00607 -0.03658 D8 -2.75789 -0.01230 0.00000 -0.24675 -0.25150 -3.00939 D9 2.69943 0.01215 0.00000 0.23610 0.24130 2.94072 D10 -0.02795 -0.00011 0.00000 -0.00475 -0.00413 -0.03208 D11 -3.02124 -0.00236 0.00000 -0.05244 -0.05168 -3.07292 D12 -1.04212 -0.00209 0.00000 -0.04150 -0.04021 -1.08234 D13 1.07915 -0.00253 0.00000 -0.03594 -0.03381 1.04534 D14 -0.88366 -0.00061 0.00000 -0.03051 -0.03074 -0.91439 D15 1.09546 -0.00033 0.00000 -0.01957 -0.01927 1.07619 D16 -3.06645 -0.00077 0.00000 -0.01401 -0.01287 -3.07932 D17 1.14280 -0.00184 0.00000 -0.03651 -0.03651 1.10629 D18 3.12191 -0.00157 0.00000 -0.02557 -0.02504 3.09687 D19 -1.03999 -0.00201 0.00000 -0.02001 -0.01864 -1.05864 D20 1.06994 -0.00228 0.00000 -0.04698 -0.04658 1.02335 D21 -2.49694 0.00994 0.00000 0.21041 0.20956 -2.28738 D22 2.96402 -0.00320 0.00000 -0.03043 -0.02975 2.93427 D23 -0.60285 0.00902 0.00000 0.22695 0.22639 -0.37646 D24 -0.54400 -0.00040 0.00000 -0.03567 -0.03537 -0.57937 D25 2.17231 0.01182 0.00000 0.22171 0.22077 2.39308 D26 -0.79673 0.00257 0.00000 0.04742 0.04540 -0.75132 D27 -2.98188 0.00220 0.00000 0.05774 0.05698 -2.92490 D28 1.31908 0.00182 0.00000 0.03805 0.03702 1.35611 D29 -2.94503 0.00082 0.00000 0.02821 0.02706 -2.91796 D30 1.15301 0.00046 0.00000 0.03853 0.03864 1.19165 D31 -0.82922 0.00007 0.00000 0.01884 0.01868 -0.81053 D32 1.32488 0.00167 0.00000 0.02454 0.02337 1.34825 D33 -0.86027 0.00131 0.00000 0.03486 0.03495 -0.82533 D34 -2.84250 0.00092 0.00000 0.01517 0.01499 -2.82751 D35 -0.16312 0.00019 0.00000 -0.00600 -0.00582 -0.16894 D36 1.69083 -0.00145 0.00000 -0.02270 -0.02321 1.66762 D37 -1.94282 0.00344 0.00000 0.03625 0.03610 -1.90671 D38 -1.98201 0.00249 0.00000 0.03031 0.03111 -1.95090 D39 -0.12807 0.00085 0.00000 0.01361 0.01372 -0.11435 D40 2.52147 0.00574 0.00000 0.07257 0.07304 2.59451 D41 1.68462 -0.00288 0.00000 -0.03278 -0.03251 1.65211 D42 -2.74462 -0.00452 0.00000 -0.04948 -0.04990 -2.79452 D43 -0.09508 0.00037 0.00000 0.00947 0.00941 -0.08567 Item Value Threshold Converged? Maximum Force 0.012749 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.200168 0.001800 NO RMS Displacement 0.051905 0.001200 NO Predicted change in Energy=-1.862726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049919 0.312356 0.276964 2 6 0 0.315263 0.082175 0.318073 3 6 0 -0.718163 2.706157 0.296494 4 6 0 -1.552403 1.600804 0.245291 5 1 0 -1.739722 -0.529518 0.426181 6 1 0 -2.637308 1.747768 0.340164 7 6 0 0.870773 1.030919 -1.489345 8 1 0 1.906767 0.695790 -1.330851 9 1 0 0.261837 0.338306 -2.092431 10 6 0 0.517839 2.360648 -1.444703 11 1 0 1.237541 3.135621 -1.143750 12 1 0 -0.312099 2.721073 -2.073108 13 1 0 -1.109165 3.708740 0.076509 14 1 0 0.717336 -0.926089 0.149407 15 1 0 0.218098 2.672787 0.875093 16 1 0 0.981547 0.777042 0.852509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385061 0.000000 3 C 2.416759 2.820233 0.000000 4 C 1.383326 2.408258 1.385779 0.000000 5 H 1.098565 2.146815 3.395584 2.146177 0.000000 6 H 2.141076 3.390039 2.145585 1.098917 2.449304 7 C 2.706517 2.115530 2.918965 3.034059 3.594285 8 H 3.387341 2.372416 3.685116 3.907573 4.229115 9 H 2.708396 2.424662 3.503438 3.217190 3.332080 10 C 3.101209 2.887881 2.163063 2.778371 4.117019 11 H 3.901503 3.508712 2.466479 3.474031 4.976145 12 H 3.445161 3.615953 2.404188 2.858029 4.341761 13 H 3.402810 3.903758 1.098385 2.160635 4.299151 14 H 2.161760 1.098502 3.908388 3.397955 2.504198 15 H 2.745407 2.651600 1.101125 2.163440 3.780124 16 H 2.161952 1.101089 2.630523 2.732801 3.048632 6 7 8 9 10 6 H 0.000000 7 C 4.020896 0.000000 8 H 4.954550 1.100326 0.000000 9 H 4.038458 1.101920 1.847591 0.000000 10 C 3.676456 1.376493 2.171137 2.138915 0.000000 11 H 4.375225 2.164191 2.536858 3.110782 1.099603 12 H 3.489671 2.143964 3.094525 2.450991 1.101632 13 H 2.500030 3.680051 4.489362 4.236009 2.603570 14 H 4.294128 2.557133 2.497278 2.613811 3.658364 15 H 3.048796 2.951658 3.409738 3.775965 2.359816 16 H 3.781656 2.358179 2.372698 3.063192 2.828431 11 12 13 14 15 11 H 0.000000 12 H 1.853898 0.000000 13 H 2.706386 2.496327 0.000000 14 H 4.294223 4.393301 4.982274 0.000000 15 H 2.308508 2.995885 1.863481 3.705100 0.000000 16 H 3.100561 3.743262 3.683491 1.861402 2.043823 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 1.258614 0.700016 -0.285816 2 6 0 0.372710 1.389767 0.525240 3 6 0 0.397907 -1.429716 0.465282 4 6 0 1.253785 -0.682650 -0.328285 5 1 0 2.071337 1.249597 -0.780070 6 1 0 2.050076 -1.197419 -0.883759 7 6 0 -1.447861 0.697881 -0.300764 8 1 0 -1.994925 1.371432 0.375820 9 1 0 -1.220331 1.137627 -1.285184 10 6 0 -1.520861 -0.671781 -0.184876 11 1 0 -2.045217 -1.149476 0.655354 12 1 0 -1.432206 -1.296222 -1.088097 13 1 0 0.267489 -2.505079 0.283527 14 1 0 0.244733 2.475366 0.416596 15 1 0 0.114123 -1.074930 1.468312 16 1 0 0.059160 0.968007 1.492815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4553736 3.7716677 2.4164184 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 141.9963732462 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) = 0.121204296295 A.U. after 13 cycles Convg = 0.9826D-08 -V/T = 1.0057 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 0.006173891 -0.009471167 0.021225249 2 6 0.003075842 0.000863616 -0.010308661 3 6 0.003613423 -0.001340575 -0.011279508 4 6 -0.003341604 0.014247696 0.020893986 5 1 -0.002602752 -0.003285954 -0.013264248 6 1 -0.003602584 0.000669303 -0.012873486 7 6 0.001114925 -0.009262593 -0.000848549 8 1 0.000285078 0.002405927 0.001557077 9 1 0.000409287 -0.000198772 -0.000136614 10 6 -0.006133059 0.006699635 0.001430339 11 1 0.000103193 -0.001404105 0.000835534 12 1 -0.000086995 0.000205958 0.001409227 13 1 -0.000232683 -0.000435016 0.002176146 14 1 -0.000823550 -0.000399906 0.002591324 15 1 0.000505704 0.001049761 -0.001913835 16 1 0.001541884 -0.000343808 -0.001493981 ------------------------------------------------------------------- Cartesian Forces: Max 0.021225249 RMS 0.006563940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015688928 RMS 0.002751606 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.10210 0.00056 0.00745 0.00868 0.01137 Eigenvalues --- 0.01467 0.01703 0.02148 0.02791 0.02883 Eigenvalues --- 0.03177 0.03256 0.03543 0.03727 0.04154 Eigenvalues --- 0.04166 0.04377 0.04636 0.04834 0.05091 Eigenvalues --- 0.05457 0.06325 0.06908 0.07157 0.08125 Eigenvalues --- 0.09573 0.14269 0.14483 0.29093 0.31219 Eigenvalues --- 0.31520 0.31805 0.32178 0.34066 0.34355 Eigenvalues --- 0.38711 0.38870 0.40202 0.41154 0.47704 Eigenvalues --- 0.50922 0.91837 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 D6 1 -0.60269 -0.56567 0.17635 -0.17335 0.17068 D25 R2 D40 D42 R7 1 -0.16747 -0.16280 -0.13655 0.11785 0.10589 RFO step: Lambda0=1.427881828D-06 Lambda=-1.42925341D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06667793 RMS(Int)= 0.01040299 Iteration 2 RMS(Cart)= 0.00736331 RMS(Int)= 0.00232569 Iteration 3 RMS(Cart)= 0.00011030 RMS(Int)= 0.00232226 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00232226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61739 0.00264 0.00000 0.00114 0.00174 2.61913 R2 2.61411 0.01569 0.00000 0.08731 0.08807 2.70218 R3 2.07599 0.00235 0.00000 -0.00540 -0.00540 2.07059 R4 3.99777 -0.00195 0.00000 -0.03307 -0.03317 3.96460 R5 2.07587 -0.00033 0.00000 0.00280 0.00280 2.07867 R6 2.08076 -0.00001 0.00000 0.00264 0.00264 2.08340 R7 2.61874 -0.00024 0.00000 -0.00359 -0.00342 2.61533 R8 4.08760 -0.00447 0.00000 -0.19167 -0.19212 3.89548 R9 2.07565 -0.00075 0.00000 0.00256 0.00256 2.07820 R10 2.08082 -0.00061 0.00000 0.00073 0.00073 2.08156 R11 2.07665 0.00253 0.00000 -0.00605 -0.00605 2.07061 R12 2.07931 -0.00024 0.00000 0.00296 0.00296 2.08227 R13 2.08233 -0.00003 0.00000 -0.00145 -0.00145 2.08088 R14 2.60120 0.00586 0.00000 0.01684 0.01609 2.61729 R15 2.07795 -0.00069 0.00000 0.00273 0.00273 2.08068 R16 2.08178 -0.00067 0.00000 -0.00252 -0.00252 2.07926 A1 2.11006 -0.00026 0.00000 -0.01294 -0.01440 2.09565 A2 2.08003 0.00145 0.00000 0.04245 0.03244 2.11247 A3 2.08151 -0.00018 0.00000 0.00188 -0.00792 2.07359 A4 1.73040 -0.00077 0.00000 -0.01881 -0.01667 1.71373 A5 2.10452 0.00037 0.00000 -0.01478 -0.01612 2.08840 A6 2.10129 0.00006 0.00000 0.00592 0.00687 2.10815 A7 1.75619 0.00032 0.00000 0.02678 0.02595 1.78215 A8 1.54356 0.00089 0.00000 0.03931 0.03845 1.58201 A9 2.01781 -0.00059 0.00000 -0.00720 -0.00806 2.00975 A10 1.75874 -0.00032 0.00000 -0.01156 -0.00979 1.74895 A11 2.10177 -0.00019 0.00000 -0.01746 -0.01866 2.08311 A12 2.10262 0.00079 0.00000 0.01544 0.01603 2.11866 A13 1.75991 -0.00003 0.00000 0.00919 0.00851 1.76843 A14 1.50303 0.00043 0.00000 0.04857 0.04757 1.55059 A15 2.02148 -0.00060 0.00000 -0.01305 -0.01357 2.00791 A16 2.12165 -0.00052 0.00000 -0.02253 -0.02490 2.09675 A17 2.07282 0.00040 0.00000 0.00965 -0.00041 2.07241 A18 2.07654 0.00116 0.00000 0.04607 0.03584 2.11238 A19 1.55837 -0.00013 0.00000 0.02841 0.02830 1.58667 A20 1.61141 0.00010 0.00000 0.01848 0.01855 1.62996 A21 1.91579 0.00026 0.00000 -0.03323 -0.03400 1.88180 A22 1.99073 0.00082 0.00000 0.02312 0.02269 2.01342 A23 2.13053 -0.00070 0.00000 -0.02982 -0.03061 2.09992 A24 2.07517 -0.00016 0.00000 0.00392 0.00514 2.08031 A25 1.90384 0.00275 0.00000 0.05519 0.05472 1.95856 A26 1.61192 -0.00109 0.00000 -0.03130 -0.03064 1.58128 A27 1.54723 -0.00184 0.00000 -0.01375 -0.01440 1.53283 A28 2.11986 -0.00091 0.00000 -0.02671 -0.02685 2.09302 A29 2.08372 0.00052 0.00000 0.01931 0.01980 2.10351 A30 2.00273 0.00041 0.00000 0.00244 0.00208 2.00481 D1 -1.04733 0.00112 0.00000 -0.01661 -0.01573 -1.06306 D2 -2.93542 0.00111 0.00000 -0.03114 -0.03033 -2.96574 D3 0.58596 0.00172 0.00000 0.01955 0.02088 0.60684 D4 2.25842 -0.00598 0.00000 -0.23762 -0.23868 2.01974 D5 0.37033 -0.00598 0.00000 -0.25215 -0.25328 0.11705 D6 -2.39148 -0.00538 0.00000 -0.20146 -0.20207 -2.59355 D7 -0.03658 0.00017 0.00000 0.02394 0.02391 -0.01267 D8 -3.00939 -0.00718 0.00000 -0.20882 -0.20584 3.06796 D9 2.94072 0.00742 0.00000 0.24889 0.24570 -3.09677 D10 -0.03208 0.00007 0.00000 0.01613 0.01595 -0.01614 D11 -3.07292 -0.00146 0.00000 -0.04373 -0.04294 -3.11586 D12 -1.08234 -0.00064 0.00000 -0.01940 -0.01817 -1.10051 D13 1.04534 -0.00070 0.00000 -0.01583 -0.01378 1.03157 D14 -0.91439 -0.00122 0.00000 -0.05721 -0.05767 -0.97206 D15 1.07619 -0.00040 0.00000 -0.03288 -0.03290 1.04329 D16 -3.07932 -0.00047 0.00000 -0.02931 -0.02850 -3.10783 D17 1.10629 -0.00162 0.00000 -0.05526 -0.05519 1.05110 D18 3.09687 -0.00081 0.00000 -0.03093 -0.03042 3.06645 D19 -1.05864 -0.00087 0.00000 -0.02737 -0.02603 -1.08466 D20 1.02335 -0.00144 0.00000 0.00950 0.00858 1.03194 D21 -2.28738 0.00585 0.00000 0.23930 0.24010 -2.04727 D22 2.93427 -0.00177 0.00000 0.00568 0.00494 2.93920 D23 -0.37646 0.00552 0.00000 0.23548 0.23645 -0.14001 D24 -0.57937 -0.00192 0.00000 -0.04411 -0.04542 -0.62479 D25 2.39308 0.00537 0.00000 0.18568 0.18610 2.57919 D26 -0.75132 -0.00052 0.00000 -0.06063 -0.06240 -0.81373 D27 -2.92490 0.00018 0.00000 -0.03321 -0.03377 -2.95867 D28 1.35611 -0.00018 0.00000 -0.03540 -0.03632 1.31979 D29 -2.91796 -0.00019 0.00000 -0.04092 -0.04178 -2.95975 D30 1.19165 0.00051 0.00000 -0.01350 -0.01315 1.17850 D31 -0.81053 0.00015 0.00000 -0.01569 -0.01570 -0.82623 D32 1.34825 0.00035 0.00000 -0.03651 -0.03763 1.31062 D33 -0.82533 0.00104 0.00000 -0.00909 -0.00900 -0.83433 D34 -2.82751 0.00069 0.00000 -0.01128 -0.01155 -2.83906 D35 -0.16894 -0.00032 0.00000 0.03831 0.03905 -0.12989 D36 1.66762 -0.00019 0.00000 0.02428 0.02404 1.69166 D37 -1.90671 -0.00002 0.00000 0.01189 0.01161 -1.89511 D38 -1.95090 0.00001 0.00000 0.04070 0.04143 -1.90947 D39 -0.11435 0.00013 0.00000 0.02667 0.02642 -0.08793 D40 2.59451 0.00031 0.00000 0.01428 0.01399 2.60850 D41 1.65211 -0.00010 0.00000 0.04146 0.04224 1.69435 D42 -2.79452 0.00002 0.00000 0.02742 0.02723 -2.76729 D43 -0.08567 0.00020 0.00000 0.01503 0.01480 -0.07087 Item Value Threshold Converged? Maximum Force 0.015689 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.326798 0.001800 NO RMS Displacement 0.070813 0.001200 NO Predicted change in Energy=-1.085408D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022919 0.306397 0.310307 2 6 0 0.344902 0.084901 0.341164 3 6 0 -0.661433 2.718097 0.297054 4 6 0 -1.531950 1.642321 0.280261 5 1 0 -1.729365 -0.529219 0.253247 6 1 0 -2.613238 1.792122 0.185539 7 6 0 0.838049 1.006833 -1.477726 8 1 0 1.899368 0.742381 -1.344193 9 1 0 0.246080 0.295147 -2.074056 10 6 0 0.432712 2.329267 -1.406188 11 1 0 1.157519 3.111856 -1.133201 12 1 0 -0.430457 2.681565 -1.990551 13 1 0 -1.045534 3.725802 0.081598 14 1 0 0.734743 -0.933506 0.196825 15 1 0 0.274245 2.689985 0.877609 16 1 0 1.015500 0.770630 0.884809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385982 0.000000 3 C 2.438676 2.819286 0.000000 4 C 1.429932 2.439639 1.383970 0.000000 5 H 1.095708 2.165053 3.418692 2.180662 0.000000 6 H 2.179922 3.418978 2.163194 1.095718 2.484842 7 C 2.674112 2.097978 2.885604 3.018486 3.456492 8 H 3.386328 2.385178 3.626961 3.901626 4.163710 9 H 2.701050 2.426366 3.509476 3.243312 3.162008 10 C 3.026089 2.845721 2.061400 2.678787 3.949587 11 H 3.835183 3.463604 2.347181 3.375004 4.849099 12 H 3.359521 3.575016 2.299526 2.729451 4.126854 13 H 3.427119 3.906001 1.099738 2.148711 4.313037 14 H 2.153977 1.099984 3.910698 3.432163 2.497691 15 H 2.772356 2.660682 1.101512 2.171811 3.842858 16 H 2.168114 1.102486 2.636321 2.759497 3.102057 6 7 8 9 10 6 H 0.000000 7 C 3.910820 0.000000 8 H 4.879104 1.101891 0.000000 9 H 3.939848 1.101152 1.861742 0.000000 10 C 3.478495 1.385009 2.161743 2.149076 0.000000 11 H 4.207063 2.156822 2.491841 3.106410 1.101051 12 H 3.207960 2.162598 3.099404 2.481868 1.100298 13 H 2.491508 3.656798 4.427881 4.252588 2.519728 14 H 4.317193 2.565095 2.557281 2.627790 3.647817 15 H 3.102044 2.949318 3.372031 3.801101 2.317532 16 H 3.834079 2.380935 2.398014 3.094022 2.831547 11 12 13 14 15 11 H 0.000000 12 H 1.855227 0.000000 13 H 2.589616 2.400532 0.000000 14 H 4.279331 4.383041 4.989170 0.000000 15 H 2.236404 2.953476 1.856978 3.715537 0.000000 16 H 3.094169 3.743016 3.691348 1.859093 2.057532 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 1.234084 0.740935 -0.275167 2 6 0 0.332547 1.405157 0.541526 3 6 0 0.383423 -1.413173 0.488600 4 6 0 1.253766 -0.688511 -0.306853 5 1 0 1.902758 1.293165 -0.944862 6 1 0 1.926310 -1.190680 -1.011202 7 6 0 -1.438954 0.675482 -0.313383 8 1 0 -2.043957 1.279640 0.381691 9 1 0 -1.236680 1.141708 -1.290242 10 6 0 -1.423131 -0.705395 -0.207665 11 1 0 -1.950015 -1.198626 0.623857 12 1 0 -1.277285 -1.332518 -1.099911 13 1 0 0.271543 -2.494047 0.319434 14 1 0 0.206247 2.493218 0.440845 15 1 0 0.104839 -1.067682 1.496744 16 1 0 0.045829 0.988856 1.521302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3690018 3.9344781 2.4833876 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 142.4332896779 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) = 0.114409368321 A.U. after 13 cycles Convg = 0.4382D-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 -0.014262434 0.039270066 0.008086633 2 6 0.001040395 0.002626536 -0.009796405 3 6 0.004349515 -0.000295742 -0.006708858 4 6 0.013719747 -0.041409918 0.010012250 5 1 -0.000883239 -0.000963938 -0.004537266 6 1 -0.001278853 -0.000015694 -0.004282822 7 6 -0.000133682 -0.009878789 0.007322501 8 1 -0.001159876 0.000706658 -0.000149673 9 1 0.001444280 0.000071302 -0.000336625 10 6 -0.005484899 0.010612572 0.004147591 11 1 0.002275822 -0.000203224 -0.003150999 12 1 0.001558447 -0.001045268 -0.004564223 13 1 -0.000078892 0.000690003 0.001969992 14 1 0.000021047 0.000709539 0.000721019 15 1 -0.001182024 0.000221155 0.002318129 16 1 0.000054644 -0.001095258 -0.001051244 ------------------------------------------------------------------- Cartesian Forces: Max 0.041409918 RMS 0.009567388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038773888 RMS 0.004582597 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.10354 -0.00001 0.00350 0.00837 0.01074 Eigenvalues --- 0.01185 0.01691 0.02217 0.02633 0.02811 Eigenvalues --- 0.03194 0.03250 0.03585 0.03678 0.03741 Eigenvalues --- 0.04192 0.04445 0.04526 0.04645 0.04892 Eigenvalues --- 0.05284 0.06052 0.06914 0.07316 0.08156 Eigenvalues --- 0.09571 0.14456 0.14748 0.30320 0.31225 Eigenvalues --- 0.31526 0.31806 0.32976 0.34097 0.34368 Eigenvalues --- 0.38720 0.38871 0.40189 0.41280 0.47691 Eigenvalues --- 0.51083 0.91858 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 R2 1 0.60113 0.59298 0.17928 -0.17616 0.16011 D40 D25 D6 D42 R7 1 0.13327 0.13110 -0.12884 -0.12442 -0.10502 RFO step: Lambda0=1.608254869D-03 Lambda=-1.48133456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.06272636 RMS(Int)= 0.00456136 Iteration 2 RMS(Cart)= 0.00445143 RMS(Int)= 0.00168321 Iteration 3 RMS(Cart)= 0.00001801 RMS(Int)= 0.00168306 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00168306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61913 0.00130 0.00000 0.00330 0.00308 2.62220 R2 2.70218 -0.03877 0.00000 -0.13868 -0.13874 2.56344 R3 2.07059 0.00154 0.00000 0.01016 0.01016 2.08075 R4 3.96460 -0.00718 0.00000 0.01602 0.01622 3.98083 R5 2.07867 -0.00074 0.00000 -0.00055 -0.00055 2.07811 R6 2.08340 -0.00117 0.00000 -0.00319 -0.00319 2.08021 R7 2.61533 0.00509 0.00000 0.00734 0.00750 2.62282 R8 3.89548 0.00062 0.00000 0.19017 0.19002 4.08551 R9 2.07820 0.00027 0.00000 0.00206 0.00206 2.08027 R10 2.08156 0.00021 0.00000 0.00025 0.00025 2.08180 R11 2.07061 0.00163 0.00000 0.01128 0.01128 2.08189 R12 2.08227 -0.00130 0.00000 -0.00191 -0.00191 2.08036 R13 2.08088 -0.00064 0.00000 -0.00124 -0.00124 2.07964 R14 2.61729 0.00448 0.00000 0.00754 0.00758 2.62487 R15 2.08068 0.00057 0.00000 0.00287 0.00287 2.08356 R16 2.07926 0.00087 0.00000 0.00498 0.00498 2.08425 A1 2.09565 0.00179 0.00000 0.01587 0.01325 2.10891 A2 2.11247 -0.00086 0.00000 -0.04601 -0.05114 2.06133 A3 2.07359 -0.00101 0.00000 0.02109 0.01482 2.08841 A4 1.71373 0.00303 0.00000 0.00220 0.00277 1.71651 A5 2.08840 0.00062 0.00000 -0.00351 -0.00407 2.08433 A6 2.10815 -0.00075 0.00000 0.00994 0.01026 2.11841 A7 1.78215 -0.00227 0.00000 -0.00048 -0.00047 1.78168 A8 1.58201 -0.00006 0.00000 0.01714 0.01660 1.59861 A9 2.00975 -0.00026 0.00000 -0.01390 -0.01387 1.99588 A10 1.74895 0.00279 0.00000 -0.01311 -0.01277 1.73618 A11 2.08311 0.00081 0.00000 -0.00294 -0.00382 2.07929 A12 2.11866 -0.00195 0.00000 -0.00105 -0.00044 2.11821 A13 1.76843 -0.00179 0.00000 0.01452 0.01483 1.78326 A14 1.55059 0.00215 0.00000 0.04302 0.04243 1.59302 A15 2.00791 -0.00026 0.00000 -0.01340 -0.01407 1.99384 A16 2.09675 0.00232 0.00000 0.01938 0.01760 2.11435 A17 2.07241 -0.00128 0.00000 0.02622 0.02007 2.09248 A18 2.11238 -0.00111 0.00000 -0.05474 -0.05951 2.05287 A19 1.58667 0.00039 0.00000 -0.01850 -0.01848 1.56819 A20 1.62996 -0.00002 0.00000 -0.02146 -0.02156 1.60840 A21 1.88180 -0.00001 0.00000 0.04278 0.04248 1.92428 A22 2.01342 -0.00021 0.00000 -0.00675 -0.00706 2.00636 A23 2.09992 0.00052 0.00000 -0.00876 -0.00898 2.09095 A24 2.08031 -0.00047 0.00000 0.01246 0.01299 2.09330 A25 1.95856 -0.00775 0.00000 -0.07727 -0.07772 1.88084 A26 1.58128 0.00437 0.00000 0.05032 0.04977 1.63105 A27 1.53283 0.00627 0.00000 0.09151 0.09102 1.62385 A28 2.09302 0.00072 0.00000 -0.01681 -0.01693 2.07608 A29 2.10351 -0.00224 0.00000 -0.02414 -0.02171 2.08180 A30 2.00481 0.00061 0.00000 0.01872 0.01467 2.01948 D1 -1.06306 -0.00129 0.00000 -0.01634 -0.01750 -1.08055 D2 -2.96574 -0.00076 0.00000 -0.01597 -0.01732 -2.98306 D3 0.60684 0.00034 0.00000 0.00729 0.00612 0.61297 D4 2.01974 -0.00287 0.00000 -0.19737 -0.19569 1.82405 D5 0.11705 -0.00233 0.00000 -0.19701 -0.19550 -0.07846 D6 -2.59355 -0.00123 0.00000 -0.17375 -0.17206 -2.76562 D7 -0.01267 -0.00017 0.00000 0.00000 0.00020 -0.01247 D8 3.06796 -0.00144 0.00000 -0.17119 -0.17545 2.89251 D9 -3.09677 0.00137 0.00000 0.17927 0.18333 -2.91344 D10 -0.01614 0.00010 0.00000 0.00809 0.00768 -0.00846 D11 -3.11586 -0.00100 0.00000 -0.03610 -0.03583 3.13150 D12 -1.10051 -0.00118 0.00000 -0.04520 -0.04460 -1.14511 D13 1.03157 -0.00171 0.00000 -0.02899 -0.02806 1.00351 D14 -0.97206 0.00002 0.00000 -0.03923 -0.03936 -1.01143 D15 1.04329 -0.00017 0.00000 -0.04833 -0.04813 0.99516 D16 -3.10783 -0.00069 0.00000 -0.03212 -0.03159 -3.13941 D17 1.05110 -0.00053 0.00000 -0.04941 -0.04961 1.00149 D18 3.06645 -0.00071 0.00000 -0.05851 -0.05838 3.00807 D19 -1.08466 -0.00124 0.00000 -0.04230 -0.04183 -1.12650 D20 1.03194 0.00200 0.00000 0.02320 0.02420 1.05614 D21 -2.04727 0.00330 0.00000 0.19542 0.19326 -1.85402 D22 2.93920 0.00199 0.00000 0.03101 0.03229 2.97149 D23 -0.14001 0.00329 0.00000 0.20324 0.20134 0.06134 D24 -0.62479 -0.00187 0.00000 -0.01970 -0.01835 -0.64314 D25 2.57919 -0.00057 0.00000 0.15252 0.15070 2.72989 D26 -0.81373 0.00219 0.00000 -0.02300 -0.02408 -0.83780 D27 -2.95867 0.00137 0.00000 -0.00770 -0.00682 -2.96549 D28 1.31979 0.00096 0.00000 -0.02401 -0.02669 1.29310 D29 -2.95975 0.00093 0.00000 -0.02018 -0.02042 -2.98017 D30 1.17850 0.00011 0.00000 -0.00488 -0.00317 1.17533 D31 -0.82623 -0.00030 0.00000 -0.02119 -0.02303 -0.84927 D32 1.31062 0.00087 0.00000 -0.01665 -0.01723 1.29339 D33 -0.83433 0.00005 0.00000 -0.00135 0.00003 -0.83429 D34 -2.83906 -0.00036 0.00000 -0.01766 -0.01983 -2.85889 D35 -0.12989 0.00096 0.00000 0.03646 0.03583 -0.09405 D36 1.69166 0.00158 0.00000 0.03765 0.03725 1.72890 D37 -1.89511 -0.00058 0.00000 -0.01490 -0.01567 -1.91078 D38 -1.90947 0.00025 0.00000 0.03494 0.03495 -1.87451 D39 -0.08793 0.00087 0.00000 0.03613 0.03636 -0.05156 D40 2.60850 -0.00129 0.00000 -0.01642 -0.01656 2.59194 D41 1.69435 0.00071 0.00000 0.04403 0.04410 1.73846 D42 -2.76729 0.00133 0.00000 0.04522 0.04552 -2.72177 D43 -0.07087 -0.00083 0.00000 -0.00733 -0.00740 -0.07827 Item Value Threshold Converged? Maximum Force 0.038774 0.000450 NO RMS Force 0.004583 0.000300 NO Maximum Displacement 0.244494 0.001800 NO RMS Displacement 0.063890 0.001200 NO Predicted change in Energy=-9.123476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029730 0.342169 0.356133 2 6 0 0.336792 0.101318 0.364634 3 6 0 -0.657481 2.703369 0.367827 4 6 0 -1.512204 1.609970 0.350481 5 1 0 -1.703119 -0.498073 0.126062 6 1 0 -2.571221 1.793302 0.108434 7 6 0 0.819062 1.010552 -1.473385 8 1 0 1.878793 0.756137 -1.317892 9 1 0 0.241142 0.265593 -2.040959 10 6 0 0.420974 2.341302 -1.470624 11 1 0 1.170928 3.122295 -1.262582 12 1 0 -0.430349 2.650952 -2.099775 13 1 0 -1.071063 3.709658 0.200009 14 1 0 0.705515 -0.924265 0.217863 15 1 0 0.278681 2.690194 0.948379 16 1 0 1.031503 0.760106 0.907894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387610 0.000000 3 C 2.390391 2.785544 0.000000 4 C 1.356515 2.386423 1.387939 0.000000 5 H 1.101087 2.139491 3.376542 2.128534 0.000000 6 H 2.131510 3.374164 2.134925 1.101687 2.450370 7 C 2.685499 2.106563 2.904457 3.020032 3.345979 8 H 3.381306 2.374331 3.614698 3.874450 4.060559 9 H 2.714227 2.413092 3.542954 3.255850 3.009870 10 C 3.072151 2.897030 2.161957 2.754713 3.888859 11 H 3.897722 3.531277 2.485319 3.476823 4.826546 12 H 3.423626 3.628009 2.478587 2.873640 4.060868 13 H 3.371359 3.876760 1.100831 2.150799 4.255580 14 H 2.152684 1.099691 3.878141 3.370195 2.447771 15 H 2.752438 2.654508 1.101641 2.175232 3.843017 16 H 2.174349 1.100798 2.630705 2.739238 3.110053 6 7 8 9 10 6 H 0.000000 7 C 3.822155 0.000000 8 H 4.786725 1.100879 0.000000 9 H 3.855279 1.100498 1.856168 0.000000 10 C 3.427383 1.389019 2.159006 2.160136 0.000000 11 H 4.201141 2.151210 2.470392 3.103405 1.102571 12 H 3.192974 2.155064 3.087685 2.478769 1.102936 13 H 2.435421 3.695672 4.441729 4.313398 2.624802 14 H 4.258421 2.572302 2.561031 2.594934 3.687259 15 H 3.103524 2.996356 3.381851 3.849187 2.448172 16 H 3.832264 2.403819 2.381604 3.092725 2.920662 11 12 13 14 15 11 H 0.000000 12 H 1.867390 0.000000 13 H 2.740564 2.611586 0.000000 14 H 4.333934 4.409514 4.962841 0.000000 15 H 2.423049 3.129778 1.849641 3.712163 0.000000 16 H 3.210972 3.841664 3.690763 1.849194 2.072104 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 1.253833 0.681013 -0.293446 2 6 0 0.391056 1.378669 0.539834 3 6 0 0.407039 -1.406621 0.505738 4 6 0 1.255331 -0.675345 -0.314024 5 1 0 1.768087 1.238581 -1.091602 6 1 0 1.763045 -1.211456 -1.131658 7 6 0 -1.431492 0.702998 -0.272197 8 1 0 -1.981046 1.306596 0.466445 9 1 0 -1.238346 1.206150 -1.231691 10 6 0 -1.497678 -0.683364 -0.217456 11 1 0 -2.064078 -1.158764 0.600375 12 1 0 -1.429428 -1.263980 -1.152706 13 1 0 0.316863 -2.492775 0.350927 14 1 0 0.300553 2.469368 0.432568 15 1 0 0.172140 -1.074674 1.529578 16 1 0 0.123677 0.996850 1.537069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4311638 3.8098566 2.4731600 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 142.2478486781 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) = 0.115161554931 A.U. after 13 cycles Convg = 0.5333D-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 0.015046197 -0.040085235 -0.003588450 2 6 0.005419427 -0.002547207 -0.002714001 3 6 0.003059948 0.006078951 -0.004491579 4 6 -0.014390566 0.042992211 -0.005071856 5 1 -0.002430602 -0.001727351 0.002405136 6 1 -0.002840691 -0.001109565 0.002199028 7 6 -0.000094280 -0.001466044 0.004759324 8 1 -0.000132762 0.000235636 0.000455323 9 1 0.000190853 0.000686813 -0.000159985 10 6 -0.002499445 -0.001931490 0.005858136 11 1 -0.003671889 -0.000440129 0.001726180 12 1 0.000506558 0.000316466 0.004961814 13 1 0.001557044 -0.000896900 -0.001613449 14 1 0.000364140 0.000421915 -0.001027657 15 1 0.000051096 -0.000548053 -0.003164039 16 1 -0.000135028 0.000019982 -0.000533924 ------------------------------------------------------------------- Cartesian Forces: Max 0.042992211 RMS 0.009348718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045548125 RMS 0.005399053 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.10487 -0.00253 0.00696 0.00884 0.01148 Eigenvalues --- 0.01190 0.01692 0.02127 0.02357 0.02845 Eigenvalues --- 0.03007 0.03201 0.03307 0.03613 0.03751 Eigenvalues --- 0.04200 0.04359 0.04434 0.04637 0.04873 Eigenvalues --- 0.05092 0.05882 0.06915 0.07958 0.08391 Eigenvalues --- 0.09617 0.14458 0.15032 0.31059 0.31227 Eigenvalues --- 0.31527 0.31806 0.33958 0.34335 0.36925 Eigenvalues --- 0.38857 0.38877 0.40180 0.42531 0.47700 Eigenvalues --- 0.52314 0.91955 Eigenvectors required to have negative eigenvalues: R4 R8 D24 R2 D3 1 -0.59371 -0.58995 -0.17864 -0.17793 0.17544 D25 D6 D40 D42 R7 1 -0.14515 0.14285 -0.13300 0.12117 0.10538 RFO step: Lambda0=2.004395557D-05 Lambda=-8.63448398D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.09304891 RMS(Int)= 0.00455795 Iteration 2 RMS(Cart)= 0.00539404 RMS(Int)= 0.00172907 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00172906 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62220 0.00339 0.00000 -0.00489 -0.00283 2.61937 R2 2.56344 0.04555 0.00000 0.14991 0.15058 2.71402 R3 2.08075 0.00230 0.00000 0.00114 0.00114 2.08189 R4 3.98083 -0.00484 0.00000 -0.14636 -0.14724 3.83359 R5 2.07811 -0.00013 0.00000 0.00080 0.00080 2.07892 R6 2.08021 -0.00034 0.00000 -0.00091 -0.00091 2.07929 R7 2.62282 0.00149 0.00000 -0.01603 -0.01745 2.60537 R8 4.08551 -0.01128 0.00000 -0.03389 -0.03339 4.05212 R9 2.08027 -0.00116 0.00000 -0.00352 -0.00352 2.07675 R10 2.08180 -0.00162 0.00000 -0.00397 -0.00397 2.07783 R11 2.08189 0.00206 0.00000 0.00025 0.00025 2.08213 R12 2.08036 -0.00012 0.00000 0.00108 0.00108 2.08144 R13 2.07964 -0.00048 0.00000 -0.00338 -0.00338 2.07626 R14 2.62487 0.00237 0.00000 0.00171 0.00089 2.62575 R15 2.08356 -0.00248 0.00000 -0.00617 -0.00617 2.07738 R16 2.08425 -0.00313 0.00000 -0.00904 -0.00904 2.07521 A1 2.10891 -0.00148 0.00000 -0.01049 -0.00963 2.09928 A2 2.06133 0.00190 0.00000 0.02024 0.01757 2.07890 A3 2.08841 -0.00051 0.00000 -0.03077 -0.03367 2.05474 A4 1.71651 -0.00301 0.00000 0.03557 0.03333 1.74983 A5 2.08433 0.00062 0.00000 -0.00451 -0.00595 2.07838 A6 2.11841 0.00030 0.00000 0.02046 0.02230 2.14071 A7 1.78168 0.00271 0.00000 0.01222 0.01437 1.79604 A8 1.59861 -0.00142 0.00000 -0.05992 -0.06047 1.53814 A9 1.99588 -0.00011 0.00000 -0.01150 -0.01163 1.98425 A10 1.73618 -0.00335 0.00000 -0.06285 -0.06411 1.67208 A11 2.07929 0.00041 0.00000 0.01154 0.01318 2.09247 A12 2.11821 0.00137 0.00000 0.00897 0.00627 2.12449 A13 1.78326 0.00250 0.00000 0.04628 0.04716 1.83042 A14 1.59302 -0.00288 0.00000 -0.02449 -0.02413 1.56889 A15 1.99384 -0.00002 0.00000 -0.00065 -0.00068 1.99316 A16 2.11435 -0.00136 0.00000 -0.01216 -0.01451 2.09984 A17 2.09248 -0.00133 0.00000 -0.09396 -0.09361 1.99887 A18 2.05287 0.00259 0.00000 0.08673 0.08477 2.13764 A19 1.56819 -0.00136 0.00000 0.00124 0.00521 1.57340 A20 1.60840 -0.00062 0.00000 -0.01903 -0.01823 1.59017 A21 1.92428 0.00258 0.00000 0.01487 0.00899 1.93327 A22 2.00636 0.00037 0.00000 -0.01490 -0.01521 1.99115 A23 2.09095 -0.00037 0.00000 -0.00623 -0.00706 2.08389 A24 2.09330 -0.00031 0.00000 0.02049 0.02228 2.11559 A25 1.88084 0.00907 0.00000 0.03487 0.02993 1.91077 A26 1.63105 -0.00497 0.00000 -0.06096 -0.06047 1.57058 A27 1.62385 -0.00580 0.00000 0.02655 0.02954 1.65339 A28 2.07608 -0.00041 0.00000 -0.00338 -0.00175 2.07434 A29 2.08180 0.00113 0.00000 0.00299 0.00174 2.08354 A30 2.01948 -0.00020 0.00000 -0.00088 -0.00079 2.01869 D1 -1.08055 0.00401 0.00000 0.01752 0.02051 -1.06005 D2 -2.98306 0.00250 0.00000 -0.01859 -0.01646 -2.99952 D3 0.61297 0.00048 0.00000 -0.02686 -0.02558 0.58739 D4 1.82405 0.00353 0.00000 -0.08643 -0.08525 1.73880 D5 -0.07846 0.00201 0.00000 -0.12254 -0.12222 -0.20067 D6 -2.76562 -0.00001 0.00000 -0.13081 -0.13134 -2.89695 D7 -0.01247 0.00001 0.00000 -0.01343 -0.01482 -0.02729 D8 2.89251 -0.00015 0.00000 -0.09814 -0.09427 2.79823 D9 -2.91344 0.00018 0.00000 0.08522 0.08267 -2.83077 D10 -0.00846 0.00002 0.00000 0.00051 0.00322 -0.00524 D11 3.13150 -0.00039 0.00000 -0.14504 -0.14386 2.98763 D12 -1.14511 -0.00009 0.00000 -0.16018 -0.15915 -1.30426 D13 1.00351 0.00002 0.00000 -0.14217 -0.14053 0.86298 D14 -1.01143 0.00007 0.00000 -0.13368 -0.13308 -1.14450 D15 0.99516 0.00037 0.00000 -0.14882 -0.14837 0.84679 D16 -3.13941 0.00048 0.00000 -0.13081 -0.12975 3.01403 D17 1.00149 -0.00004 0.00000 -0.15890 -0.15831 0.84319 D18 3.00807 0.00026 0.00000 -0.17404 -0.17360 2.83448 D19 -1.12650 0.00037 0.00000 -0.15603 -0.15497 -1.28147 D20 1.05614 -0.00442 0.00000 0.01092 0.00832 1.06446 D21 -1.85402 -0.00377 0.00000 0.11712 0.11872 -1.73530 D22 2.97149 -0.00343 0.00000 0.03008 0.02779 2.99929 D23 0.06134 -0.00278 0.00000 0.13629 0.13819 0.19952 D24 -0.64314 0.00081 0.00000 0.07800 0.07620 -0.56694 D25 2.72989 0.00147 0.00000 0.18421 0.18659 2.91648 D26 -0.83780 -0.00113 0.00000 -0.16542 -0.16525 -1.00305 D27 -2.96549 -0.00107 0.00000 -0.14589 -0.14558 -3.11106 D28 1.29310 0.00010 0.00000 -0.14208 -0.14129 1.15180 D29 -2.98017 -0.00120 0.00000 -0.17060 -0.17037 3.13264 D30 1.17533 -0.00114 0.00000 -0.15107 -0.15070 1.02463 D31 -0.84927 0.00003 0.00000 -0.14725 -0.14642 -0.99569 D32 1.29339 -0.00077 0.00000 -0.16966 -0.16899 1.12440 D33 -0.83429 -0.00072 0.00000 -0.15012 -0.14932 -0.98362 D34 -2.85889 0.00046 0.00000 -0.14631 -0.14504 -3.00393 D35 -0.09405 -0.00044 0.00000 0.17297 0.17597 0.08192 D36 1.72890 -0.00085 0.00000 0.11875 0.11966 1.84856 D37 -1.91078 0.00024 0.00000 0.11569 0.11769 -1.79309 D38 -1.87451 -0.00026 0.00000 0.16463 0.16704 -1.70747 D39 -0.05156 -0.00067 0.00000 0.11042 0.11073 0.05917 D40 2.59194 0.00042 0.00000 0.10736 0.10876 2.70070 D41 1.73846 0.00040 0.00000 0.17007 0.17109 1.90955 D42 -2.72177 -0.00001 0.00000 0.11586 0.11478 -2.60699 D43 -0.07827 0.00108 0.00000 0.11280 0.11281 0.03454 Item Value Threshold Converged? Maximum Force 0.045548 0.000450 NO RMS Force 0.005399 0.000300 NO Maximum Displacement 0.292068 0.001800 NO RMS Displacement 0.093076 0.001200 NO Predicted change in Energy=-7.074869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032684 0.343231 0.343818 2 6 0 0.328758 0.083775 0.322284 3 6 0 -0.621582 2.749340 0.406075 4 6 0 -1.511566 1.696989 0.369823 5 1 0 -1.733214 -0.442123 0.017942 6 1 0 -2.558258 1.818159 0.047711 7 6 0 0.843743 1.000034 -1.412842 8 1 0 1.909563 0.848845 -1.179693 9 1 0 0.393662 0.187865 -2.000190 10 6 0 0.332112 2.291073 -1.458980 11 1 0 1.017490 3.138673 -1.316504 12 1 0 -0.557863 2.496396 -2.068676 13 1 0 -0.986580 3.779483 0.290679 14 1 0 0.673869 -0.949132 0.166545 15 1 0 0.347718 2.669397 0.918961 16 1 0 1.063055 0.722574 0.835544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386111 0.000000 3 C 2.441770 2.831148 0.000000 4 C 1.436199 2.447756 1.378705 0.000000 5 H 1.101689 2.149633 3.401736 2.179162 0.000000 6 H 2.142538 3.379103 2.178586 1.101818 2.406337 7 C 2.652965 2.028646 2.918168 3.034983 3.281413 8 H 3.351648 2.310890 3.540231 3.850256 4.046079 9 H 2.748267 2.325711 3.658139 3.394747 2.998890 10 C 2.984433 2.836385 2.144288 2.663946 3.730581 11 H 3.843745 3.534456 2.409443 3.364265 4.708420 12 H 3.268288 3.510488 2.488460 2.737678 3.790821 13 H 3.436973 3.922929 1.098971 2.149106 4.295789 14 H 2.148011 1.100115 3.926100 3.437936 2.464385 15 H 2.765384 2.653643 1.099538 2.168886 3.850152 16 H 2.185822 1.100314 2.670248 2.791963 3.137533 6 7 8 9 10 6 H 0.000000 7 C 3.791590 0.000000 8 H 4.733657 1.101449 0.000000 9 H 3.945324 1.098712 1.846095 0.000000 10 C 3.293631 1.389488 2.155545 2.172598 0.000000 11 H 4.048557 2.147847 2.461264 3.092548 1.099304 12 H 2.990097 2.152607 3.097241 2.497880 1.098153 13 H 2.525074 3.738637 4.374732 4.478043 2.648702 14 H 4.256603 2.514472 2.563595 2.462929 3.641162 15 H 3.150933 2.910347 3.187180 3.831651 2.407899 16 H 3.864570 2.276032 2.189451 2.962327 2.873902 11 12 13 14 15 11 H 0.000000 12 H 1.860113 0.000000 13 H 2.647635 2.719682 0.000000 14 H 4.362071 4.287778 5.013213 0.000000 15 H 2.380361 3.126656 1.845909 3.710290 0.000000 16 H 3.235880 3.769392 3.720562 1.842179 2.075762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679192 1.248459 -0.290445 2 6 0 -0.439255 1.369371 0.519345 3 6 0 1.097205 -1.008477 0.542469 4 6 0 1.446962 0.034708 -0.288351 5 1 0 0.792613 1.925252 -1.152307 6 1 0 2.085808 -0.103929 -1.175289 7 6 0 -1.582326 -0.136546 -0.216186 8 1 0 -2.296442 -0.002689 0.611649 9 1 0 -1.819549 0.452709 -1.112663 10 6 0 -0.850096 -1.314350 -0.301589 11 1 0 -1.041599 -2.112234 0.429969 12 1 0 -0.474251 -1.645373 -1.278883 13 1 0 1.602661 -1.979422 0.444925 14 1 0 -1.089347 2.249505 0.405345 15 1 0 0.640650 -0.834966 1.527577 16 1 0 -0.510633 0.892159 1.508216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3292410 3.9458424 2.5055740 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 142.4825449748 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) = 0.117102981412 A.U. after 15 cycles Convg = 0.9016D-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 -0.006835497 0.036741577 -0.006868667 2 6 -0.004003067 0.000056378 0.003041490 3 6 -0.002797730 -0.001749417 -0.001886349 4 6 0.013838163 -0.042667424 -0.009390169 5 1 -0.001063247 0.000164877 0.006703882 6 1 -0.000304261 0.005111341 0.006707793 7 6 0.000811733 -0.000507800 0.000965000 8 1 0.002368953 0.001663202 -0.002969674 9 1 -0.001872456 0.001290075 -0.003219561 10 6 0.003605678 -0.001125626 -0.000334673 11 1 -0.001198391 0.001373155 0.001396618 12 1 -0.001579279 0.000979081 0.002429459 13 1 0.000742812 -0.000154068 -0.003059511 14 1 0.000256673 -0.000548714 -0.001012338 15 1 0.000087247 -0.000307346 0.000700063 16 1 -0.002057333 -0.000319291 0.006796638 ------------------------------------------------------------------- Cartesian Forces: Max 0.042667424 RMS 0.008929235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037562164 RMS 0.004565823 Search for a saddle point. Step number 11 out of a maximum of 99 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 --- -0.10462 -0.01028 0.00872 0.00996 0.01181 Eigenvalues --- 0.01566 0.01707 0.01971 0.02395 0.02736 Eigenvalues --- 0.02823 0.03203 0.03304 0.03582 0.03746 Eigenvalues --- 0.04161 0.04386 0.04488 0.04622 0.04961 Eigenvalues --- 0.05280 0.05770 0.06919 0.07975 0.08386 Eigenvalues --- 0.09587 0.14582 0.15035 0.31105 0.31227 Eigenvalues --- 0.31530 0.31806 0.33967 0.34353 0.37643 Eigenvalues --- 0.38871 0.38990 0.40159 0.43440 0.47641 Eigenvalues --- 0.53208 0.92007 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 R2 1 0.60506 0.58698 -0.17589 0.17462 0.17251 D6 D42 D25 D40 R1 1 -0.13566 -0.13146 0.13116 0.12462 -0.10464 RFO step: Lambda0=4.315369837D-04 Lambda=-1.56691283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.06774974 RMS(Int)= 0.00245671 Iteration 2 RMS(Cart)= 0.00288518 RMS(Int)= 0.00080970 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00080969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61937 -0.00219 0.00000 -0.01112 -0.01164 2.60773 R2 2.71402 -0.03756 0.00000 -0.08504 -0.08534 2.62868 R3 2.08189 -0.00142 0.00000 0.00345 0.00345 2.08534 R4 3.83359 0.00692 0.00000 0.20942 0.20885 4.04243 R5 2.07892 0.00074 0.00000 0.00055 0.00055 2.07947 R6 2.07929 0.00161 0.00000 0.00276 0.00276 2.08205 R7 2.60537 -0.00107 0.00000 0.00541 0.00563 2.61100 R8 4.05212 -0.00594 0.00000 -0.09304 -0.09228 3.95983 R9 2.07675 -0.00007 0.00000 -0.00178 -0.00178 2.07497 R10 2.07783 0.00043 0.00000 -0.00010 -0.00010 2.07772 R11 2.08213 -0.00111 0.00000 0.00133 0.00133 2.08347 R12 2.08144 0.00144 0.00000 0.00069 0.00069 2.08213 R13 2.07626 0.00153 0.00000 0.00313 0.00313 2.07939 R14 2.62575 -0.00291 0.00000 -0.00607 -0.00574 2.62002 R15 2.07738 0.00049 0.00000 -0.00064 -0.00064 2.07674 R16 2.07521 0.00011 0.00000 0.00034 0.00034 2.07554 A1 2.09928 0.00176 0.00000 0.02305 0.02323 2.12250 A2 2.07890 0.00150 0.00000 0.02857 0.02797 2.10687 A3 2.05474 -0.00202 0.00000 -0.03249 -0.03416 2.02058 A4 1.74983 0.00161 0.00000 -0.01028 -0.01070 1.73913 A5 2.07838 0.00047 0.00000 0.00811 0.00769 2.08608 A6 2.14071 -0.00266 0.00000 -0.01274 -0.01226 2.12845 A7 1.79604 -0.00147 0.00000 0.00158 0.00292 1.79897 A8 1.53814 0.00346 0.00000 0.01318 0.01216 1.55030 A9 1.98425 0.00057 0.00000 0.00256 0.00257 1.98682 A10 1.67208 0.00364 0.00000 0.01386 0.01310 1.68518 A11 2.09247 0.00038 0.00000 0.00785 0.00722 2.09969 A12 2.12449 -0.00083 0.00000 -0.00217 -0.00136 2.12312 A13 1.83042 -0.00336 0.00000 -0.01641 -0.01588 1.81454 A14 1.56889 -0.00092 0.00000 -0.02791 -0.02789 1.54100 A15 1.99316 0.00056 0.00000 0.00565 0.00517 1.99833 A16 2.09984 0.00127 0.00000 0.00211 0.00348 2.10333 A17 1.99887 0.00468 0.00000 0.08789 0.08733 2.08621 A18 2.13764 -0.00497 0.00000 -0.07872 -0.08022 2.05742 A19 1.57340 0.00428 0.00000 0.05191 0.05219 1.62558 A20 1.59017 0.00382 0.00000 0.01451 0.01471 1.60488 A21 1.93327 -0.00554 0.00000 -0.05136 -0.05302 1.88025 A22 1.99115 0.00104 0.00000 0.01173 0.01094 2.00210 A23 2.08389 -0.00027 0.00000 0.00064 0.00115 2.08504 A24 2.11559 -0.00156 0.00000 -0.01556 -0.01521 2.10038 A25 1.91077 -0.00248 0.00000 0.02918 0.02855 1.93932 A26 1.57058 0.00026 0.00000 -0.04318 -0.04256 1.52801 A27 1.65339 -0.00086 0.00000 -0.02807 -0.02838 1.62501 A28 2.07434 0.00157 0.00000 0.01917 0.01865 2.09299 A29 2.08354 0.00076 0.00000 0.00963 0.01047 2.09401 A30 2.01869 -0.00088 0.00000 -0.01096 -0.01213 2.00656 D1 -1.06005 -0.00230 0.00000 0.01045 0.01207 -1.04797 D2 -2.99952 -0.00178 0.00000 0.01206 0.01257 -2.98695 D3 0.58739 0.00233 0.00000 0.01671 0.01701 0.60440 D4 1.73880 0.00140 0.00000 0.06716 0.06915 1.80794 D5 -0.20067 0.00192 0.00000 0.06877 0.06964 -0.13104 D6 -2.89695 0.00603 0.00000 0.07342 0.07408 -2.82287 D7 -0.02729 0.00176 0.00000 0.04667 0.04594 0.01864 D8 2.79823 0.00401 0.00000 0.06945 0.07007 2.86830 D9 -2.83077 -0.00255 0.00000 -0.02081 -0.01979 -2.85056 D10 -0.00524 -0.00030 0.00000 0.00196 0.00434 -0.00090 D11 2.98763 -0.00105 0.00000 -0.08257 -0.08286 2.90477 D12 -1.30426 0.00013 0.00000 -0.06951 -0.06904 -1.37330 D13 0.86298 -0.00135 0.00000 -0.09430 -0.09318 0.76980 D14 -1.14450 -0.00044 0.00000 -0.07720 -0.07762 -1.22213 D15 0.84679 0.00074 0.00000 -0.06413 -0.06380 0.78299 D16 3.01403 -0.00074 0.00000 -0.08892 -0.08794 2.92609 D17 0.84319 0.00087 0.00000 -0.07134 -0.07184 0.77135 D18 2.83448 0.00205 0.00000 -0.05828 -0.05802 2.77646 D19 -1.28147 0.00056 0.00000 -0.08307 -0.08215 -1.36362 D20 1.06446 0.00237 0.00000 0.01239 0.01091 1.07538 D21 -1.73530 -0.00196 0.00000 -0.04449 -0.04368 -1.77898 D22 2.99929 0.00085 0.00000 0.00435 0.00287 3.00216 D23 0.19952 -0.00349 0.00000 -0.05253 -0.05172 0.14781 D24 -0.56694 0.00130 0.00000 0.03707 0.03594 -0.53100 D25 2.91648 -0.00304 0.00000 -0.01981 -0.01865 2.89783 D26 -1.00305 0.00139 0.00000 -0.07038 -0.07185 -1.07490 D27 -3.11106 0.00010 0.00000 -0.07947 -0.07989 3.09223 D28 1.15180 0.00100 0.00000 -0.06339 -0.06468 1.08712 D29 3.13264 0.00057 0.00000 -0.07931 -0.07983 3.05281 D30 1.02463 -0.00072 0.00000 -0.08840 -0.08787 0.93675 D31 -0.99569 0.00018 0.00000 -0.07232 -0.07267 -1.06836 D32 1.12440 0.00066 0.00000 -0.07503 -0.07586 1.04853 D33 -0.98362 -0.00062 0.00000 -0.08413 -0.08391 -1.06752 D34 -3.00393 0.00027 0.00000 -0.06805 -0.06870 -3.07263 D35 0.08192 -0.00024 0.00000 0.09530 0.09421 0.17612 D36 1.84856 -0.00075 0.00000 0.06943 0.06852 1.91707 D37 -1.79309 0.00217 0.00000 0.10526 0.10439 -1.68870 D38 -1.70747 -0.00182 0.00000 0.06367 0.06357 -1.64390 D39 0.05917 -0.00233 0.00000 0.03779 0.03788 0.09705 D40 2.70070 0.00059 0.00000 0.07363 0.07376 2.77446 D41 1.90955 -0.00019 0.00000 0.06819 0.06801 1.97756 D42 -2.60699 -0.00070 0.00000 0.04231 0.04232 -2.56467 D43 0.03454 0.00222 0.00000 0.07815 0.07819 0.11273 Item Value Threshold Converged? Maximum Force 0.037562 0.000450 NO RMS Force 0.004566 0.000300 NO Maximum Displacement 0.238425 0.001800 NO RMS Displacement 0.068626 0.001200 NO Predicted change in Energy=-8.149831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048587 0.354417 0.342017 2 6 0 0.297073 0.049119 0.358066 3 6 0 -0.597862 2.719021 0.375937 4 6 0 -1.497855 1.670759 0.361638 5 1 0 -1.794881 -0.402894 0.046608 6 1 0 -2.543128 1.892318 0.089843 7 6 0 0.909514 1.034123 -1.439350 8 1 0 1.979855 0.953612 -1.190576 9 1 0 0.519831 0.216830 -2.064638 10 6 0 0.306906 2.282543 -1.463031 11 1 0 0.915036 3.187454 -1.325056 12 1 0 -0.625093 2.431497 -2.024743 13 1 0 -0.949435 3.752714 0.259576 14 1 0 0.619286 -0.990264 0.194497 15 1 0 0.390793 2.624119 0.847551 16 1 0 1.026771 0.659211 0.914159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379952 0.000000 3 C 2.407417 2.815956 0.000000 4 C 1.391036 2.418987 1.381682 0.000000 5 H 1.103513 2.162775 3.359712 2.118373 0.000000 6 H 2.159255 3.396479 2.132920 1.102523 2.414485 7 C 2.733026 2.139163 2.899368 3.073157 3.403945 8 H 3.446641 2.459299 3.495034 3.875324 4.197543 9 H 2.875909 2.438697 3.669688 3.474447 3.193636 10 C 2.968709 2.881784 2.095453 2.638345 3.729356 11 H 3.828974 3.614405 2.324149 3.311698 4.702734 12 H 3.177288 3.493407 2.417990 2.652405 3.700361 13 H 3.400742 3.908977 1.098027 2.155392 4.246081 14 H 2.147495 1.100406 3.908091 3.404596 2.488992 15 H 2.734763 2.622786 1.099484 2.170714 3.818572 16 H 2.174249 1.101776 2.678046 2.775292 3.137265 6 7 8 9 10 6 H 0.000000 7 C 3.872424 0.000000 8 H 4.793539 1.101816 0.000000 9 H 4.102532 1.100367 1.854319 0.000000 10 C 3.269005 1.386453 2.153845 2.162045 0.000000 11 H 3.954518 2.156369 2.478301 3.086710 1.098964 12 H 2.905347 2.156470 3.108976 2.493430 1.098331 13 H 2.455553 3.705776 4.303331 4.479195 2.589821 14 H 4.280315 2.617600 2.747404 2.563330 3.681882 15 H 3.117298 2.833209 3.077284 3.780547 2.337199 16 H 3.865776 2.386066 2.329152 3.053837 2.967228 11 12 13 14 15 11 H 0.000000 12 H 1.852844 0.000000 13 H 2.511340 2.658744 0.000000 14 H 4.455316 4.264031 4.996095 0.000000 15 H 2.304863 3.052736 1.848148 3.680008 0.000000 16 H 3.379139 3.808779 3.728757 1.845190 2.066342 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 1.095735 0.898117 -0.309671 2 6 0 0.130638 1.471139 0.493137 3 6 0 0.631514 -1.299164 0.557571 4 6 0 1.355868 -0.467944 -0.275153 5 1 0 1.499262 1.441487 -1.181254 6 1 0 1.932900 -0.932060 -1.091968 7 6 0 -1.589938 0.404126 -0.197603 8 1 0 -2.210085 0.733508 0.651469 9 1 0 -1.667256 1.035077 -1.095784 10 6 0 -1.240937 -0.933056 -0.308928 11 1 0 -1.657227 -1.668534 0.393565 12 1 0 -0.937126 -1.341771 -1.282057 13 1 0 0.746652 -2.388992 0.489141 14 1 0 -0.149843 2.523650 0.336790 15 1 0 0.221948 -0.943172 1.513808 16 1 0 -0.076507 1.101499 1.510175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727579 3.8953219 2.4924601 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 142.4586832492 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) = 0.114317551888 A.U. after 15 cycles Convg = 0.5222D-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 -0.002735637 -0.005798636 -0.007272102 2 6 0.002444959 -0.003539894 0.001305702 3 6 0.000852616 0.000627463 0.002036743 4 6 0.000143971 0.010268765 -0.004982168 5 1 0.002068372 -0.003861167 0.004235991 6 1 -0.001840294 -0.002335255 0.005014139 7 6 -0.001591713 0.002661739 0.001166743 8 1 -0.001725344 -0.000601154 0.001101378 9 1 -0.001593047 -0.000043016 0.003174481 10 6 0.004352726 -0.000626835 -0.003891246 11 1 0.001665301 0.001141878 -0.000462063 12 1 -0.000650040 -0.000232540 -0.001061414 13 1 -0.000148397 0.000313913 -0.001744280 14 1 0.000261192 0.001108558 -0.002169804 15 1 -0.000212561 0.000758693 0.003973493 16 1 -0.001292106 0.000157487 -0.000425593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010268765 RMS 0.002946934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009310109 RMS 0.001912259 Search for a saddle point. Step number 12 out of a maximum of 99 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 --- -0.10542 -0.00625 0.00878 0.00990 0.01290 Eigenvalues --- 0.01413 0.01698 0.02075 0.02522 0.02826 Eigenvalues --- 0.03068 0.03218 0.03391 0.03598 0.03741 Eigenvalues --- 0.04166 0.04392 0.04617 0.04709 0.04974 Eigenvalues --- 0.05779 0.06901 0.07674 0.07967 0.08377 Eigenvalues --- 0.10032 0.14495 0.15027 0.31149 0.31224 Eigenvalues --- 0.31530 0.31806 0.33982 0.34432 0.37988 Eigenvalues --- 0.38873 0.39110 0.40166 0.44278 0.47678 Eigenvalues --- 0.54554 0.91972 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 R2 1 0.61994 0.57597 0.17550 -0.17468 0.16925 D40 D25 D6 D42 R1 1 0.13349 0.12914 -0.12537 -0.12515 -0.10724 RFO step: Lambda0=1.243156395D-05 Lambda=-8.37413111D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.08020662 RMS(Int)= 0.00707218 Iteration 2 RMS(Cart)= 0.00712174 RMS(Int)= 0.00330089 Iteration 3 RMS(Cart)= 0.00005913 RMS(Int)= 0.00330046 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00330046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60773 0.00023 0.00000 0.00770 0.00738 2.61511 R2 2.62868 0.00931 0.00000 0.00692 0.00843 2.63710 R3 2.08534 0.00012 0.00000 -0.00428 -0.00428 2.08106 R4 4.04243 -0.00280 0.00000 -0.01730 -0.01446 4.02797 R5 2.07947 -0.00065 0.00000 -0.00404 -0.00404 2.07543 R6 2.08205 -0.00098 0.00000 -0.00423 -0.00423 2.07782 R7 2.61100 0.00304 0.00000 -0.00066 0.00109 2.61209 R8 3.95983 0.00411 0.00000 0.03984 0.03554 3.99537 R9 2.07497 0.00053 0.00000 0.00151 0.00151 2.07648 R10 2.07772 0.00145 0.00000 0.00672 0.00672 2.08444 R11 2.08347 0.00004 0.00000 -0.00500 -0.00500 2.07846 R12 2.08213 -0.00138 0.00000 -0.00731 -0.00731 2.07482 R13 2.07939 -0.00121 0.00000 -0.00710 -0.00710 2.07230 R14 2.62002 -0.00164 0.00000 -0.00898 -0.00970 2.61031 R15 2.07674 0.00180 0.00000 0.00474 0.00474 2.08148 R16 2.07554 0.00106 0.00000 0.00759 0.00759 2.08313 A1 2.12250 -0.00182 0.00000 -0.01635 -0.01995 2.10255 A2 2.10687 -0.00260 0.00000 -0.09659 -0.10096 2.00591 A3 2.02058 0.00467 0.00000 0.14807 0.14696 2.16754 A4 1.73913 -0.00010 0.00000 0.03124 0.02888 1.76801 A5 2.08608 -0.00019 0.00000 0.00230 0.00414 2.09022 A6 2.12845 0.00027 0.00000 -0.00573 -0.00662 2.12183 A7 1.79897 0.00030 0.00000 -0.02769 -0.03055 1.76842 A8 1.55030 -0.00158 0.00000 -0.04743 -0.04279 1.50750 A9 1.98682 0.00052 0.00000 0.02064 0.01915 2.00597 A10 1.68518 0.00017 0.00000 0.01099 0.01396 1.69914 A11 2.09969 0.00029 0.00000 0.01047 0.00989 2.10958 A12 2.12312 -0.00067 0.00000 -0.01415 -0.01454 2.10858 A13 1.81454 -0.00049 0.00000 -0.03406 -0.03245 1.78209 A14 1.54100 0.00153 0.00000 0.02903 0.02545 1.56645 A15 1.99833 -0.00009 0.00000 0.00064 0.00126 1.99959 A16 2.10333 0.00021 0.00000 0.01917 0.01661 2.11994 A17 2.08621 -0.00285 0.00000 -0.08754 -0.09392 1.99228 A18 2.05742 0.00306 0.00000 0.11062 0.10704 2.16445 A19 1.62558 -0.00268 0.00000 -0.03469 -0.03553 1.59006 A20 1.60488 -0.00393 0.00000 -0.09746 -0.09709 1.50779 A21 1.88025 0.00546 0.00000 0.05656 0.05671 1.93695 A22 2.00210 0.00053 0.00000 -0.00551 -0.00904 1.99305 A23 2.08504 -0.00067 0.00000 0.01425 0.01530 2.10034 A24 2.10038 0.00051 0.00000 0.02244 0.02208 2.12245 A25 1.93932 -0.00325 0.00000 -0.06681 -0.07329 1.86602 A26 1.52801 0.00193 0.00000 0.04152 0.04462 1.57263 A27 1.62501 0.00159 0.00000 0.02975 0.03023 1.65524 A28 2.09299 0.00012 0.00000 0.01278 0.01403 2.10702 A29 2.09401 -0.00027 0.00000 -0.03088 -0.03026 2.06375 A30 2.00656 0.00016 0.00000 0.02104 0.01976 2.02632 D1 -1.04797 0.00170 0.00000 0.05228 0.05077 -0.99720 D2 -2.98695 0.00148 0.00000 0.06404 0.06683 -2.92012 D3 0.60440 -0.00020 0.00000 0.01412 0.01629 0.62070 D4 1.80794 0.00347 0.00000 0.22348 0.21321 2.02115 D5 -0.13104 0.00326 0.00000 0.23525 0.22927 0.09823 D6 -2.82287 0.00157 0.00000 0.18532 0.17873 -2.64414 D7 0.01864 -0.00023 0.00000 0.00577 0.01061 0.02925 D8 2.86830 0.00192 0.00000 0.19007 0.18486 3.05316 D9 -2.85056 -0.00086 0.00000 -0.12106 -0.12660 -2.97716 D10 -0.00090 0.00129 0.00000 0.06324 0.04764 0.04674 D11 2.90477 0.00051 0.00000 -0.09482 -0.09670 2.80807 D12 -1.37330 0.00057 0.00000 -0.10997 -0.10912 -1.48242 D13 0.76980 0.00088 0.00000 -0.11104 -0.11309 0.65672 D14 -1.22213 0.00036 0.00000 -0.09001 -0.09233 -1.31445 D15 0.78299 0.00043 0.00000 -0.10515 -0.10475 0.67824 D16 2.92609 0.00074 0.00000 -0.10622 -0.10871 2.81738 D17 0.77135 0.00053 0.00000 -0.08266 -0.08365 0.68770 D18 2.77646 0.00060 0.00000 -0.09781 -0.09606 2.68040 D19 -1.36362 0.00091 0.00000 -0.09887 -0.10003 -1.46365 D20 1.07538 -0.00026 0.00000 0.00378 0.00352 1.07890 D21 -1.77898 -0.00142 0.00000 -0.14544 -0.15409 -1.93307 D22 3.00216 -0.00064 0.00000 -0.02645 -0.02302 2.97914 D23 0.14781 -0.00179 0.00000 -0.17567 -0.18064 -0.03283 D24 -0.53100 -0.00209 0.00000 -0.03543 -0.03282 -0.56383 D25 2.89783 -0.00324 0.00000 -0.18466 -0.19044 2.70739 D26 -1.07490 0.00082 0.00000 -0.07051 -0.07029 -1.14519 D27 3.09223 0.00047 0.00000 -0.08978 -0.08902 3.00322 D28 1.08712 0.00027 0.00000 -0.11187 -0.11215 0.97497 D29 3.05281 0.00059 0.00000 -0.07557 -0.07613 2.97668 D30 0.93675 0.00024 0.00000 -0.09484 -0.09486 0.84190 D31 -1.06836 0.00004 0.00000 -0.11693 -0.11799 -1.18635 D32 1.04853 0.00033 0.00000 -0.08098 -0.08084 0.96769 D33 -1.06752 -0.00002 0.00000 -0.10025 -0.09956 -1.16709 D34 -3.07263 -0.00023 0.00000 -0.12233 -0.12270 3.08785 D35 0.17612 0.00000 0.00000 0.11060 0.11101 0.28713 D36 1.91707 0.00036 0.00000 0.12549 0.12487 2.04194 D37 -1.68870 0.00044 0.00000 0.13813 0.13846 -1.55025 D38 -1.64390 0.00002 0.00000 0.10939 0.10928 -1.53462 D39 0.09705 0.00038 0.00000 0.12427 0.12314 0.22019 D40 2.77446 0.00046 0.00000 0.13691 0.13672 2.91118 D41 1.97756 -0.00098 0.00000 0.03759 0.03781 2.01537 D42 -2.56467 -0.00062 0.00000 0.05247 0.05167 -2.51301 D43 0.11273 -0.00054 0.00000 0.06511 0.06525 0.17799 Item Value Threshold Converged? Maximum Force 0.009310 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.297356 0.001800 NO RMS Displacement 0.082067 0.001200 NO Predicted change in Energy=-6.182816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100257 0.363675 0.303501 2 6 0 0.242185 0.027724 0.309893 3 6 0 -0.568456 2.727094 0.359458 4 6 0 -1.495067 1.701505 0.345265 5 1 0 -1.789155 -0.480097 0.141579 6 1 0 -2.579925 1.853785 0.247197 7 6 0 0.946122 1.087735 -1.400131 8 1 0 1.981296 1.024167 -1.039762 9 1 0 0.620169 0.220024 -1.986124 10 6 0 0.320896 2.314208 -1.513687 11 1 0 0.899520 3.249102 -1.447320 12 1 0 -0.623927 2.367743 -2.079024 13 1 0 -0.883234 3.773023 0.239577 14 1 0 0.548380 -0.998957 0.068304 15 1 0 0.411686 2.596288 0.848242 16 1 0 0.977990 0.607561 0.885531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383855 0.000000 3 C 2.423157 2.818899 0.000000 4 C 1.395496 2.412641 1.382259 0.000000 5 H 1.101249 2.100608 3.438553 2.210738 0.000000 6 H 2.100718 3.361954 2.195741 1.099874 2.466470 7 C 2.759401 2.131509 2.842111 3.063090 3.509516 8 H 3.425868 2.416396 3.370313 3.802917 4.227845 9 H 2.867557 2.334854 3.633178 3.479135 3.289700 10 C 3.020998 2.925688 2.114260 2.669987 3.873030 11 H 3.923031 3.727890 2.385769 3.367857 4.864205 12 H 3.149541 3.454383 2.465442 2.660814 3.794605 13 H 3.416846 3.911365 1.098828 2.162567 4.349634 14 H 2.151764 1.098269 3.900711 3.397776 2.395549 15 H 2.750867 2.629842 1.103040 2.165485 3.848014 16 H 2.171946 1.099536 2.675942 2.757645 3.064890 6 7 8 9 10 6 H 0.000000 7 C 3.966551 0.000000 8 H 4.811368 1.097949 0.000000 9 H 4.230543 1.096611 1.842529 0.000000 10 C 3.424539 1.381317 2.155397 2.167572 0.000000 11 H 4.113980 2.162384 2.507325 3.089282 1.101470 12 H 3.082431 2.136439 3.110056 2.483769 1.102345 13 H 2.561697 3.639499 4.171144 4.453961 2.579148 14 H 4.237503 2.582400 2.715528 2.389926 3.678521 15 H 3.140430 2.759807 2.915441 3.704555 2.380445 16 H 3.823519 2.335772 2.210641 2.919696 3.016730 11 12 13 14 15 11 H 0.000000 12 H 1.869955 0.000000 13 H 2.509647 2.723593 0.000000 14 H 4.523983 4.161730 4.985042 0.000000 15 H 2.435930 3.113457 1.852564 3.681410 0.000000 16 H 3.525066 3.801705 3.728479 1.852924 2.068121 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 1.332423 0.534033 -0.319725 2 6 0 0.558960 1.377612 0.458211 3 6 0 0.196624 -1.415937 0.563038 4 6 0 1.159580 -0.848989 -0.250551 5 1 0 1.976490 1.041193 -1.055059 6 1 0 1.764544 -1.414821 -0.974137 7 6 0 -1.406776 0.820136 -0.148776 8 1 0 -1.836080 1.265283 0.758436 9 1 0 -1.276309 1.526387 -0.977477 10 6 0 -1.490213 -0.541677 -0.364510 11 1 0 -2.155531 -1.168986 0.249550 12 1 0 -1.253023 -0.926047 -1.370077 13 1 0 -0.035211 -2.488140 0.499350 14 1 0 0.551029 2.456060 0.250647 15 1 0 -0.087900 -0.941087 1.517114 16 1 0 0.248404 1.099083 1.475538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4059800 3.8474904 2.4646093 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 142.3011674786 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) = 0.115354862653 A.U. after 15 cycles Convg = 0.3972D-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 0.015301123 -0.007257743 0.002506466 2 6 0.002637371 0.001741188 0.000385180 3 6 -0.002343416 -0.000957683 -0.002817693 4 6 -0.007004151 -0.007921580 0.003852145 5 1 -0.007863078 0.006902274 -0.001624789 6 1 -0.000142345 0.009057072 -0.002098887 7 6 0.001756664 -0.002137369 0.000624158 8 1 0.002675285 0.001676478 -0.001481762 9 1 -0.002641423 -0.000208501 -0.002331957 10 6 -0.000980619 -0.001442200 -0.000644031 11 1 -0.001623050 -0.001197836 0.002110197 12 1 0.001569885 0.002750278 0.000188755 13 1 -0.001140702 -0.000925740 -0.000053924 14 1 0.000579362 -0.000662138 0.000971740 15 1 -0.001050749 0.000671588 -0.000834530 16 1 0.000269844 -0.000088087 0.001248932 ------------------------------------------------------------------- Cartesian Forces: Max 0.015301123 RMS 0.003833132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012253265 RMS 0.002486727 Search for a saddle point. Step number 13 out of a maximum of 99 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 --- -0.10535 -0.00154 0.00879 0.00965 0.01262 Eigenvalues --- 0.01438 0.01705 0.02269 0.02704 0.02880 Eigenvalues --- 0.03184 0.03301 0.03552 0.03737 0.04171 Eigenvalues --- 0.04344 0.04614 0.04849 0.05021 0.05224 Eigenvalues --- 0.06112 0.06897 0.07972 0.08223 0.08423 Eigenvalues --- 0.10494 0.14443 0.14934 0.31140 0.31242 Eigenvalues --- 0.31541 0.31806 0.33983 0.34490 0.37999 Eigenvalues --- 0.38874 0.39118 0.40184 0.44271 0.47814 Eigenvalues --- 0.54401 0.91872 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 R2 1 -0.62137 -0.57390 -0.17535 0.17419 -0.16961 D40 D6 D42 D25 R1 1 -0.13515 0.12591 0.12548 -0.12248 0.10946 RFO step: Lambda0=7.034755858D-06 Lambda=-6.65447747D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.06389691 RMS(Int)= 0.00373699 Iteration 2 RMS(Cart)= 0.00367674 RMS(Int)= 0.00101796 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00101792 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00101792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61511 0.00299 0.00000 -0.00951 -0.00911 2.60600 R2 2.63710 0.00259 0.00000 0.02105 0.02144 2.65855 R3 2.08106 -0.00013 0.00000 -0.00231 -0.00231 2.07875 R4 4.02797 0.00268 0.00000 -0.03163 -0.03277 3.99520 R5 2.07543 0.00057 0.00000 0.00038 0.00038 2.07581 R6 2.07782 0.00079 0.00000 -0.00004 -0.00004 2.07778 R7 2.61209 -0.00361 0.00000 0.00955 0.00961 2.62171 R8 3.99537 -0.00129 0.00000 0.02467 0.02567 4.02104 R9 2.07648 -0.00055 0.00000 -0.00022 -0.00022 2.07627 R10 2.08444 -0.00138 0.00000 -0.00034 -0.00034 2.08410 R11 2.07846 0.00158 0.00000 0.00031 0.00031 2.07877 R12 2.07482 0.00194 0.00000 0.00171 0.00171 2.07653 R13 2.07230 0.00220 0.00000 0.00198 0.00198 2.07428 R14 2.61031 0.00137 0.00000 -0.00438 -0.00503 2.60528 R15 2.08148 -0.00174 0.00000 -0.00159 -0.00159 2.07988 R16 2.08313 -0.00131 0.00000 -0.00154 -0.00154 2.08159 A1 2.10255 0.00298 0.00000 0.02028 0.01945 2.12200 A2 2.00591 0.00919 0.00000 0.14943 0.14972 2.15563 A3 2.16754 -0.01225 0.00000 -0.16448 -0.16494 2.00260 A4 1.76801 -0.00169 0.00000 0.00597 0.00560 1.77361 A5 2.09022 0.00073 0.00000 -0.00062 -0.00057 2.08965 A6 2.12183 -0.00051 0.00000 0.00122 0.00114 2.12296 A7 1.76842 0.00046 0.00000 -0.01557 -0.01447 1.75395 A8 1.50750 0.00183 0.00000 0.00654 0.00569 1.51319 A9 2.00597 -0.00044 0.00000 0.00055 0.00060 2.00657 A10 1.69914 0.00086 0.00000 0.00126 0.00009 1.69923 A11 2.10958 -0.00092 0.00000 0.00114 0.00168 2.11126 A12 2.10858 0.00045 0.00000 -0.00832 -0.00863 2.09995 A13 1.78209 0.00020 0.00000 0.00400 0.00363 1.78573 A14 1.56645 -0.00065 0.00000 -0.00194 -0.00070 1.56575 A15 1.99959 0.00033 0.00000 0.00569 0.00556 2.00515 A16 2.11994 -0.00209 0.00000 -0.02102 -0.02186 2.09808 A17 1.99228 0.01019 0.00000 0.13498 0.13559 2.12787 A18 2.16445 -0.00826 0.00000 -0.11224 -0.11210 2.05236 A19 1.59006 0.00120 0.00000 -0.00189 -0.00085 1.58921 A20 1.50779 0.00239 0.00000 -0.03369 -0.03232 1.47548 A21 1.93695 -0.00179 0.00000 0.02868 0.02593 1.96288 A22 1.99305 0.00131 0.00000 0.01192 0.01167 2.00472 A23 2.10034 -0.00013 0.00000 -0.00446 -0.00430 2.09604 A24 2.12245 -0.00170 0.00000 -0.00485 -0.00452 2.11794 A25 1.86602 0.00269 0.00000 -0.03947 -0.03988 1.82614 A26 1.57263 -0.00137 0.00000 -0.00179 -0.00147 1.57116 A27 1.65524 -0.00206 0.00000 0.02336 0.02359 1.67883 A28 2.10702 -0.00025 0.00000 0.00665 0.00670 2.11372 A29 2.06375 0.00122 0.00000 0.00790 0.00780 2.07156 A30 2.02632 -0.00079 0.00000 -0.00640 -0.00652 2.01980 D1 -0.99720 -0.00016 0.00000 0.01492 0.01482 -0.98238 D2 -2.92012 0.00012 0.00000 0.03021 0.02900 -2.89112 D3 0.62070 0.00085 0.00000 0.02675 0.02541 0.64610 D4 2.02115 -0.00177 0.00000 0.04780 0.05112 2.07227 D5 0.09823 -0.00149 0.00000 0.06309 0.06530 0.16353 D6 -2.64414 -0.00077 0.00000 0.05962 0.06170 -2.58243 D7 0.02925 0.00045 0.00000 0.03036 0.02871 0.05796 D8 3.05316 -0.00154 0.00000 0.03863 0.03781 3.09097 D9 -2.97716 0.00051 0.00000 -0.03039 -0.02666 -3.00382 D10 0.04674 -0.00149 0.00000 -0.02212 -0.01756 0.02918 D11 2.80807 -0.00073 0.00000 -0.09317 -0.09331 2.71476 D12 -1.48242 0.00049 0.00000 -0.08087 -0.08103 -1.56345 D13 0.65672 -0.00066 0.00000 -0.09522 -0.09548 0.56124 D14 -1.31445 -0.00040 0.00000 -0.09743 -0.09725 -1.41171 D15 0.67824 0.00082 0.00000 -0.08513 -0.08498 0.59326 D16 2.81738 -0.00033 0.00000 -0.09949 -0.09943 2.71795 D17 0.68770 -0.00048 0.00000 -0.09597 -0.09591 0.59179 D18 2.68040 0.00074 0.00000 -0.08367 -0.08364 2.59676 D19 -1.46365 -0.00041 0.00000 -0.09803 -0.09808 -1.56174 D20 1.07890 -0.00079 0.00000 -0.01430 -0.01364 1.06526 D21 -1.93307 0.00009 0.00000 -0.04119 -0.03929 -1.97236 D22 2.97914 -0.00028 0.00000 -0.00821 -0.00859 2.97054 D23 -0.03283 0.00060 0.00000 -0.03509 -0.03424 -0.06707 D24 -0.56383 -0.00062 0.00000 -0.01135 -0.01140 -0.57522 D25 2.70739 0.00025 0.00000 -0.03824 -0.03704 2.67035 D26 -1.14519 -0.00059 0.00000 -0.06865 -0.06788 -1.21307 D27 3.00322 -0.00035 0.00000 -0.06740 -0.06728 2.93594 D28 0.97497 0.00066 0.00000 -0.06182 -0.06170 0.91327 D29 2.97668 0.00003 0.00000 -0.07150 -0.07080 2.90588 D30 0.84190 0.00027 0.00000 -0.07024 -0.07020 0.77170 D31 -1.18635 0.00128 0.00000 -0.06466 -0.06462 -1.25097 D32 0.96769 -0.00017 0.00000 -0.07726 -0.07670 0.89099 D33 -1.16709 0.00007 0.00000 -0.07601 -0.07610 -1.24319 D34 3.08785 0.00108 0.00000 -0.07043 -0.07052 3.01733 D35 0.28713 -0.00133 0.00000 0.09092 0.09060 0.37773 D36 2.04194 -0.00136 0.00000 0.06539 0.06521 2.10715 D37 -1.55025 -0.00109 0.00000 0.08390 0.08389 -1.46636 D38 -1.53462 -0.00154 0.00000 0.07562 0.07577 -1.45885 D39 0.22019 -0.00157 0.00000 0.05009 0.05039 0.27057 D40 2.91118 -0.00130 0.00000 0.06860 0.06907 2.98025 D41 2.01537 -0.00035 0.00000 0.06536 0.06483 2.08020 D42 -2.51301 -0.00037 0.00000 0.03984 0.03944 -2.47357 D43 0.17799 -0.00011 0.00000 0.05834 0.05812 0.23611 Item Value Threshold Converged? Maximum Force 0.012253 0.000450 NO RMS Force 0.002487 0.000300 NO Maximum Displacement 0.201269 0.001800 NO RMS Displacement 0.063531 0.001200 NO Predicted change in Energy=-3.437965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079972 0.340528 0.283043 2 6 0 0.256916 0.002198 0.283583 3 6 0 -0.566532 2.706722 0.358230 4 6 0 -1.500751 1.681075 0.354341 5 1 0 -1.891250 -0.390121 0.148723 6 1 0 -2.563719 1.960292 0.307170 7 6 0 0.977105 1.109602 -1.367081 8 1 0 1.992609 1.113512 -0.947306 9 1 0 0.720687 0.213274 -1.946481 10 6 0 0.297067 2.295952 -1.542606 11 1 0 0.822769 3.262463 -1.513083 12 1 0 -0.650799 2.284166 -2.103654 13 1 0 -0.877623 3.755171 0.252641 14 1 0 0.562242 -1.012068 -0.007415 15 1 0 0.418895 2.560400 0.831330 16 1 0 0.990577 0.551415 0.891061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379034 0.000000 3 C 2.422427 2.828090 0.000000 4 C 1.406843 2.431672 1.387347 0.000000 5 H 1.100028 2.187857 3.374790 2.117692 0.000000 6 H 2.196753 3.433754 2.132726 1.100040 2.449849 7 C 2.746988 2.114168 2.812527 3.070773 3.574113 8 H 3.398825 2.400570 3.285110 3.770938 4.306570 9 H 2.868683 2.287536 3.631241 3.518950 3.402378 10 C 3.008806 2.932215 2.127843 2.684889 3.855426 11 H 3.922269 3.765306 2.396000 3.374434 4.844467 12 H 3.107771 3.424942 2.499306 2.669809 3.709950 13 H 3.420769 3.920835 1.098714 2.168065 4.268686 14 H 2.147265 1.098471 3.903489 3.411719 2.535906 15 H 2.734054 2.621195 1.102859 2.164664 3.808975 16 H 2.168255 1.099513 2.711798 2.787636 3.121295 6 7 8 9 10 6 H 0.000000 7 C 4.008019 0.000000 8 H 4.801132 1.098852 0.000000 9 H 4.349521 1.097660 1.851098 0.000000 10 C 3.423220 1.378654 2.151141 2.163358 0.000000 11 H 4.059220 2.163319 2.511299 3.081527 1.100626 12 H 3.094548 2.138273 3.113708 2.488829 1.101528 13 H 2.463226 3.614215 4.081233 4.464949 2.594635 14 H 4.324987 2.553876 2.728999 2.299249 3.656518 15 H 3.087208 2.692475 2.780936 3.649152 2.391724 16 H 3.867671 2.326147 2.167859 2.870335 3.073614 11 12 13 14 15 11 H 0.000000 12 H 1.864737 0.000000 13 H 2.500375 2.787012 0.000000 14 H 4.539441 4.090335 4.986723 0.000000 15 H 2.480378 3.136029 1.855617 3.672406 0.000000 16 H 3.627375 3.829472 3.763217 1.853432 2.089595 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 1.279946 0.630897 -0.327224 2 6 0 0.452241 1.435338 0.427439 3 6 0 0.288144 -1.383788 0.581361 4 6 0 1.230002 -0.771900 -0.233028 5 1 0 1.965005 1.016544 -1.096659 6 1 0 1.854289 -1.419893 -0.865846 7 6 0 -1.457692 0.708606 -0.114520 8 1 0 -1.885092 1.066934 0.832268 9 1 0 -1.402916 1.462284 -0.910652 10 6 0 -1.446347 -0.639827 -0.401378 11 1 0 -2.071141 -1.346975 0.165148 12 1 0 -1.156816 -0.962668 -1.413953 13 1 0 0.130057 -2.470464 0.545114 14 1 0 0.342514 2.497601 0.170152 15 1 0 -0.039664 -0.898013 1.515632 16 1 0 0.186001 1.178692 1.462899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981492 3.8520729 2.4652803 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 142.2861396518 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) = 0.116413832794 A.U. after 14 cycles Convg = 0.7745D-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 -0.012642706 0.014429716 0.007213149 2 6 -0.002914223 -0.001701725 -0.000472675 3 6 -0.000666207 -0.003992296 -0.002399310 4 6 0.011909777 0.002646372 0.004697064 5 1 0.004310849 -0.005482220 -0.004248222 6 1 -0.001016549 -0.005533045 -0.003285777 7 6 0.003480551 -0.004009861 -0.001845789 8 1 0.002940381 0.001695616 -0.003190682 9 1 -0.001281212 0.000054415 -0.003374217 10 6 -0.002511195 0.000919673 0.001975552 11 1 -0.001274359 -0.000870361 0.003041641 12 1 0.001159012 0.002288181 -0.000125387 13 1 -0.000767757 -0.001100917 0.000009846 14 1 0.000013661 -0.001541505 0.002315520 15 1 -0.000383441 0.001615391 -0.001694198 16 1 -0.000356583 0.000582565 0.001383486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014429716 RMS 0.004200780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008768980 RMS 0.002390808 Search for a saddle point. Step number 14 out of a maximum of 99 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 --- -0.10531 -0.00849 0.00885 0.00979 0.01312 Eigenvalues --- 0.01690 0.01735 0.02542 0.02748 0.02898 Eigenvalues --- 0.03197 0.03313 0.03580 0.03735 0.04169 Eigenvalues --- 0.04381 0.04607 0.04919 0.05256 0.06205 Eigenvalues --- 0.06880 0.07833 0.07960 0.08410 0.09477 Eigenvalues --- 0.10901 0.14424 0.14964 0.31140 0.31250 Eigenvalues --- 0.31549 0.31806 0.33983 0.34494 0.38022 Eigenvalues --- 0.38874 0.39128 0.40177 0.44340 0.47780 Eigenvalues --- 0.54509 0.91664 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 R2 1 -0.62033 -0.57399 0.17712 -0.17316 -0.16990 D40 D42 D25 D6 R1 1 -0.13478 0.12601 -0.12515 0.12188 0.11174 RFO step: Lambda0=4.230469361D-07 Lambda=-8.49765466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08743510 RMS(Int)= 0.00423101 Iteration 2 RMS(Cart)= 0.00541519 RMS(Int)= 0.00130669 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00130668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60600 0.00047 0.00000 0.00314 0.00350 2.60949 R2 2.65855 -0.00877 0.00000 -0.00913 -0.00777 2.65078 R3 2.07875 0.00098 0.00000 0.00150 0.00150 2.08026 R4 3.99520 0.00635 0.00000 0.02273 0.02187 4.01707 R5 2.07581 0.00081 0.00000 0.00042 0.00042 2.07623 R6 2.07778 0.00082 0.00000 0.00131 0.00131 2.07909 R7 2.62171 -0.00437 0.00000 -0.00614 -0.00509 2.61662 R8 4.02104 -0.00295 0.00000 -0.02218 -0.02228 3.99876 R9 2.07627 -0.00083 0.00000 0.00027 0.00027 2.07654 R10 2.08410 -0.00128 0.00000 -0.00223 -0.00223 2.08187 R11 2.07877 -0.00028 0.00000 0.00255 0.00255 2.08133 R12 2.07653 0.00150 0.00000 0.00147 0.00147 2.07800 R13 2.07428 0.00204 0.00000 0.00202 0.00202 2.07630 R14 2.60528 0.00294 0.00000 0.00874 0.00742 2.61270 R15 2.07988 -0.00129 0.00000 -0.00101 -0.00101 2.07887 R16 2.08159 -0.00096 0.00000 -0.00169 -0.00169 2.07990 A1 2.12200 0.00043 0.00000 -0.00038 -0.00271 2.11929 A2 2.15563 -0.00776 0.00000 -0.03420 -0.03382 2.12181 A3 2.00260 0.00722 0.00000 0.02985 0.02983 2.03243 A4 1.77361 0.00070 0.00000 -0.02120 -0.02358 1.75002 A5 2.08965 -0.00021 0.00000 0.00126 0.00237 2.09202 A6 2.12296 -0.00071 0.00000 -0.00158 -0.00215 2.12082 A7 1.75395 0.00037 0.00000 0.01301 0.01444 1.76839 A8 1.51319 0.00116 0.00000 0.01948 0.01978 1.53297 A9 2.00657 0.00007 0.00000 -0.00340 -0.00373 2.00285 A10 1.69923 -0.00014 0.00000 0.01603 0.01375 1.71298 A11 2.11126 -0.00023 0.00000 -0.00983 -0.00905 2.10221 A12 2.09995 0.00064 0.00000 0.01184 0.01147 2.11142 A13 1.78573 -0.00040 0.00000 -0.00469 -0.00371 1.78202 A14 1.56575 0.00007 0.00000 -0.00656 -0.00593 1.55983 A15 2.00515 -0.00021 0.00000 -0.00369 -0.00386 2.00129 A16 2.09808 0.00237 0.00000 0.00773 0.00644 2.10451 A17 2.12787 -0.00707 0.00000 -0.03154 -0.03126 2.09661 A18 2.05236 0.00459 0.00000 0.01956 0.01962 2.07198 A19 1.58921 0.00394 0.00000 -0.00881 -0.00678 1.58244 A20 1.47548 0.00457 0.00000 0.05087 0.05418 1.52965 A21 1.96288 -0.00621 0.00000 -0.01336 -0.01977 1.94311 A22 2.00472 0.00093 0.00000 0.00086 0.00050 2.00522 A23 2.09604 -0.00019 0.00000 -0.00125 -0.00029 2.09575 A24 2.11794 -0.00134 0.00000 -0.00961 -0.01004 2.10789 A25 1.82614 0.00383 0.00000 0.05805 0.05275 1.87889 A26 1.57116 -0.00251 0.00000 -0.00132 0.00148 1.57265 A27 1.67883 -0.00200 0.00000 -0.04234 -0.04084 1.63799 A28 2.11372 0.00037 0.00000 -0.01097 -0.01067 2.10305 A29 2.07156 0.00016 0.00000 0.00545 0.00611 2.07766 A30 2.01980 -0.00037 0.00000 -0.00209 -0.00269 2.01711 D1 -0.98238 -0.00078 0.00000 -0.03472 -0.03397 -1.01634 D2 -2.89112 -0.00162 0.00000 -0.03683 -0.03665 -2.92777 D3 0.64610 0.00088 0.00000 -0.02507 -0.02560 0.62050 D4 2.07227 -0.00194 0.00000 -0.10265 -0.10124 1.97103 D5 0.16353 -0.00278 0.00000 -0.10476 -0.10393 0.05960 D6 -2.58243 -0.00029 0.00000 -0.09300 -0.09288 -2.67531 D7 0.05796 -0.00037 0.00000 -0.02678 -0.02736 0.03060 D8 3.09097 -0.00127 0.00000 -0.07261 -0.07285 3.01812 D9 -3.00382 0.00137 0.00000 0.03846 0.03953 -2.96429 D10 0.02918 0.00048 0.00000 -0.00738 -0.00595 0.02323 D11 2.71476 -0.00019 0.00000 0.15782 0.15712 2.87188 D12 -1.56345 0.00026 0.00000 0.15832 0.15727 -1.40619 D13 0.56124 -0.00014 0.00000 0.16763 0.16630 0.72754 D14 -1.41171 -0.00003 0.00000 0.15640 0.15640 -1.25531 D15 0.59326 0.00041 0.00000 0.15689 0.15654 0.74981 D16 2.71795 0.00001 0.00000 0.16621 0.16558 2.88353 D17 0.59179 0.00026 0.00000 0.15667 0.15689 0.74868 D18 2.59676 0.00070 0.00000 0.15717 0.15704 2.75380 D19 -1.56174 0.00030 0.00000 0.16649 0.16607 -1.39566 D20 1.06526 0.00028 0.00000 0.00264 0.00199 1.06725 D21 -1.97236 0.00185 0.00000 0.04964 0.04994 -1.92242 D22 2.97054 -0.00037 0.00000 0.00444 0.00362 2.97416 D23 -0.06707 0.00120 0.00000 0.05143 0.05157 -0.01550 D24 -0.57522 0.00018 0.00000 -0.00123 -0.00139 -0.57662 D25 2.67035 0.00175 0.00000 0.04576 0.04656 2.71690 D26 -1.21307 0.00026 0.00000 0.13029 0.13170 -1.08137 D27 2.93594 0.00001 0.00000 0.13258 0.13278 3.06872 D28 0.91327 0.00079 0.00000 0.13709 0.13712 1.05039 D29 2.90588 0.00067 0.00000 0.13659 0.13768 3.04356 D30 0.77170 0.00043 0.00000 0.13888 0.13875 0.91046 D31 -1.25097 0.00121 0.00000 0.14339 0.14310 -1.10787 D32 0.89099 0.00091 0.00000 0.14241 0.14339 1.03438 D33 -1.24319 0.00066 0.00000 0.14470 0.14446 -1.09872 D34 3.01733 0.00144 0.00000 0.14922 0.14880 -3.11705 D35 0.37773 -0.00085 0.00000 -0.17212 -0.17305 0.20468 D36 2.10715 -0.00128 0.00000 -0.13980 -0.14084 1.96631 D37 -1.46636 -0.00094 0.00000 -0.16018 -0.15998 -1.62634 D38 -1.45885 -0.00142 0.00000 -0.15044 -0.15027 -1.60912 D39 0.27057 -0.00185 0.00000 -0.11812 -0.11806 0.15251 D40 2.98025 -0.00151 0.00000 -0.13850 -0.13720 2.84305 D41 2.08020 0.00015 0.00000 -0.12113 -0.12255 1.95764 D42 -2.47357 -0.00028 0.00000 -0.08881 -0.09035 -2.56392 D43 0.23611 0.00006 0.00000 -0.10919 -0.10948 0.12663 Item Value Threshold Converged? Maximum Force 0.008769 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.326526 0.001800 NO RMS Displacement 0.087299 0.001200 NO Predicted change in Energy=-5.268822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060270 0.336970 0.314362 2 6 0 0.285481 0.027643 0.325086 3 6 0 -0.598488 2.713155 0.355188 4 6 0 -1.505340 1.666815 0.347231 5 1 0 -1.827085 -0.432454 0.136049 6 1 0 -2.575408 1.894913 0.220788 7 6 0 0.927369 1.068227 -1.413862 8 1 0 1.976336 0.977306 -1.096714 9 1 0 0.547897 0.223008 -2.004464 10 6 0 0.335467 2.314637 -1.501313 11 1 0 0.939381 3.228081 -1.395903 12 1 0 -0.595744 2.424649 -2.077632 13 1 0 -0.941776 3.748585 0.222814 14 1 0 0.613393 -0.995933 0.097282 15 1 0 0.378471 2.612966 0.854401 16 1 0 1.008539 0.626013 0.899185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380885 0.000000 3 C 2.420985 2.827416 0.000000 4 C 1.402732 2.427841 1.384656 0.000000 5 H 1.100824 2.170336 3.384129 2.134256 0.000000 6 H 2.175221 3.417932 2.143781 1.101391 2.446181 7 C 2.733533 2.125741 2.857196 3.062324 3.498754 8 H 3.409126 2.404655 3.427960 3.831770 4.239474 9 H 2.824207 2.352410 3.617042 3.439597 3.263735 10 C 3.025876 2.927213 2.116055 2.688003 3.860583 11 H 3.909238 3.692180 2.386736 3.384188 4.837327 12 H 3.208710 3.506457 2.449868 2.698450 3.818326 13 H 3.414900 3.919443 1.098856 2.160289 4.274621 14 H 2.150558 1.098694 3.910563 3.411998 2.504984 15 H 2.746230 2.640590 1.101681 2.168217 3.828197 16 H 2.169224 1.100205 2.689727 2.776240 3.121457 6 7 8 9 10 6 H 0.000000 7 C 3.952839 0.000000 8 H 4.826612 1.099628 0.000000 9 H 4.183545 1.098729 1.852947 0.000000 10 C 3.408078 1.382583 2.155135 2.161758 0.000000 11 H 4.092038 2.159963 2.496153 3.090966 1.100093 12 H 3.079355 2.144841 3.110079 2.482033 1.100636 13 H 2.470801 3.654687 4.235153 4.428271 2.580731 14 H 4.305891 2.577381 2.678976 2.430524 3.686818 15 H 3.105232 2.798665 3.005895 3.730109 2.374918 16 H 3.861995 2.356338 2.245808 2.967454 3.011125 11 12 13 14 15 11 H 0.000000 12 H 1.861953 0.000000 13 H 2.535729 2.676676 0.000000 14 H 4.492011 4.229969 4.994473 0.000000 15 H 2.399344 3.095379 1.852454 3.694938 0.000000 16 H 3.470299 3.830176 3.743216 1.851998 2.084940 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 1.282703 0.634508 -0.312172 2 6 0 0.458657 1.419680 0.469683 3 6 0 0.302925 -1.402132 0.555756 4 6 0 1.222614 -0.765994 -0.260805 5 1 0 1.912127 1.069576 -1.103597 6 1 0 1.804218 -1.370799 -0.974255 7 6 0 -1.445807 0.734278 -0.179944 8 1 0 -1.925369 1.199138 0.693616 9 1 0 -1.335095 1.393386 -1.052024 10 6 0 -1.461562 -0.640107 -0.329451 11 1 0 -2.070097 -1.267407 0.338669 12 1 0 -1.241411 -1.072652 -1.317296 13 1 0 0.148316 -2.487443 0.480376 14 1 0 0.379564 2.497254 0.270423 15 1 0 -0.002942 -0.959853 1.517284 16 1 0 0.173511 1.117405 1.488394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776433 3.8556637 2.4583301 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 142.2043312678 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) = 0.112795348602 A.U. after 14 cycles Convg = 0.5161D-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 -0.005386469 0.007239175 0.001781616 2 6 -0.002405299 -0.000544754 0.000009184 3 6 -0.000684599 -0.001770193 -0.000897113 4 6 0.006119583 0.001168992 0.002217358 5 1 0.002319602 -0.002865605 -0.001221375 6 1 0.000101105 -0.002815187 -0.000994441 7 6 0.001180694 -0.000628140 -0.000819366 8 1 0.001054193 0.000835938 -0.001393186 9 1 -0.001190385 0.000263120 -0.000931971 10 6 -0.000120119 -0.002002885 0.000064904 11 1 -0.000649982 -0.000290824 0.001739347 12 1 0.000601178 0.001414641 0.000161822 13 1 -0.000408852 -0.000535277 -0.000295447 14 1 0.000065210 -0.000421014 0.000668354 15 1 -0.000283722 0.000577260 -0.000471912 16 1 -0.000312139 0.000374754 0.000382228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239175 RMS 0.001955393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004802292 RMS 0.001131710 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10544 0.00157 0.00889 0.00950 0.01298 Eigenvalues --- 0.01663 0.01729 0.02566 0.02737 0.02867 Eigenvalues --- 0.03209 0.03313 0.03604 0.03740 0.04178 Eigenvalues --- 0.04386 0.04623 0.04920 0.05163 0.06032 Eigenvalues --- 0.06901 0.07912 0.07982 0.08422 0.10006 Eigenvalues --- 0.11503 0.14599 0.15062 0.31169 0.31264 Eigenvalues --- 0.31562 0.31807 0.33984 0.34504 0.38023 Eigenvalues --- 0.38875 0.39130 0.40186 0.44391 0.47822 Eigenvalues --- 0.55168 0.92004 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 R2 1 -0.61965 -0.57618 0.17532 -0.17452 -0.16989 D40 D42 D25 D6 R1 1 -0.13493 0.12526 -0.12455 0.12184 0.10755 RFO step: Lambda0=2.584588264D-08 Lambda=-1.62838646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05384315 RMS(Int)= 0.00162247 Iteration 2 RMS(Cart)= 0.00199566 RMS(Int)= 0.00043282 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00043282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60949 -0.00127 0.00000 -0.00090 -0.00062 2.60887 R2 2.65078 -0.00480 0.00000 -0.01190 -0.01144 2.63934 R3 2.08026 0.00058 0.00000 0.00324 0.00324 2.08350 R4 4.01707 0.00212 0.00000 -0.00567 -0.00589 4.01118 R5 2.07623 0.00027 0.00000 0.00044 0.00044 2.07667 R6 2.07909 0.00020 0.00000 0.00053 0.00053 2.07961 R7 2.61662 -0.00255 0.00000 -0.00672 -0.00651 2.61011 R8 3.99876 -0.00108 0.00000 0.01537 0.01528 4.01405 R9 2.07654 -0.00034 0.00000 -0.00030 -0.00030 2.07624 R10 2.08187 -0.00052 0.00000 -0.00138 -0.00138 2.08050 R11 2.08133 -0.00057 0.00000 -0.00020 -0.00020 2.08113 R12 2.07800 0.00053 0.00000 0.00035 0.00035 2.07835 R13 2.07630 0.00071 0.00000 0.00161 0.00161 2.07790 R14 2.61270 -0.00073 0.00000 0.00016 -0.00030 2.61240 R15 2.07887 -0.00043 0.00000 0.00005 0.00005 2.07892 R16 2.07990 -0.00045 0.00000 -0.00289 -0.00289 2.07701 A1 2.11929 -0.00013 0.00000 -0.00020 -0.00093 2.11836 A2 2.12181 -0.00383 0.00000 -0.03542 -0.03507 2.08674 A3 2.03243 0.00390 0.00000 0.03342 0.03366 2.06609 A4 1.75002 0.00066 0.00000 0.00505 0.00452 1.75455 A5 2.09202 -0.00009 0.00000 0.00111 0.00147 2.09350 A6 2.12082 -0.00033 0.00000 0.00344 0.00316 2.12398 A7 1.76839 -0.00013 0.00000 -0.00579 -0.00555 1.76284 A8 1.53297 0.00020 0.00000 -0.00307 -0.00294 1.53003 A9 2.00285 0.00013 0.00000 -0.00326 -0.00331 1.99954 A10 1.71298 -0.00002 0.00000 0.00415 0.00339 1.71637 A11 2.10221 0.00007 0.00000 -0.00340 -0.00297 2.09924 A12 2.11142 -0.00001 0.00000 0.00102 0.00072 2.11213 A13 1.78202 -0.00029 0.00000 -0.00600 -0.00583 1.77619 A14 1.55983 0.00014 0.00000 0.00064 0.00101 1.56084 A15 2.00129 0.00001 0.00000 0.00293 0.00288 2.00417 A16 2.10451 0.00108 0.00000 0.00722 0.00642 2.11093 A17 2.09661 -0.00337 0.00000 -0.02699 -0.02662 2.06998 A18 2.07198 0.00224 0.00000 0.01707 0.01733 2.08931 A19 1.58244 0.00173 0.00000 0.01080 0.01140 1.59384 A20 1.52965 0.00170 0.00000 0.03540 0.03611 1.56576 A21 1.94311 -0.00261 0.00000 -0.02998 -0.03189 1.91122 A22 2.00522 0.00054 0.00000 0.01269 0.01224 2.01746 A23 2.09575 -0.00016 0.00000 -0.00243 -0.00201 2.09374 A24 2.10789 -0.00058 0.00000 -0.01463 -0.01453 2.09336 A25 1.87889 0.00146 0.00000 0.04245 0.04076 1.91965 A26 1.57265 -0.00124 0.00000 -0.02419 -0.02348 1.54917 A27 1.63799 -0.00091 0.00000 -0.03515 -0.03488 1.60311 A28 2.10305 0.00027 0.00000 -0.00477 -0.00411 2.09894 A29 2.07766 0.00029 0.00000 0.01955 0.01970 2.09737 A30 2.01711 -0.00033 0.00000 -0.00971 -0.01047 2.00663 D1 -1.01634 -0.00042 0.00000 -0.01697 -0.01699 -1.03333 D2 -2.92777 -0.00067 0.00000 -0.01375 -0.01385 -2.94162 D3 0.62050 0.00015 0.00000 -0.01671 -0.01694 0.60356 D4 1.97103 -0.00051 0.00000 -0.03160 -0.03131 1.93972 D5 0.05960 -0.00075 0.00000 -0.02838 -0.02817 0.03143 D6 -2.67531 0.00007 0.00000 -0.03133 -0.03126 -2.70658 D7 0.03060 -0.00025 0.00000 -0.02213 -0.02230 0.00830 D8 3.01812 -0.00042 0.00000 -0.04114 -0.04104 2.97708 D9 -2.96429 0.00047 0.00000 -0.00256 -0.00239 -2.96669 D10 0.02323 0.00029 0.00000 -0.02157 -0.02113 0.00210 D11 2.87188 -0.00019 0.00000 0.07752 0.07711 2.94899 D12 -1.40619 0.00027 0.00000 0.08956 0.08946 -1.31673 D13 0.72754 -0.00013 0.00000 0.08308 0.08243 0.80997 D14 -1.25531 -0.00009 0.00000 0.07850 0.07837 -1.17694 D15 0.74981 0.00037 0.00000 0.09055 0.09072 0.84052 D16 2.88353 -0.00004 0.00000 0.08407 0.08369 2.96722 D17 0.74868 0.00007 0.00000 0.07425 0.07415 0.82283 D18 2.75380 0.00053 0.00000 0.08630 0.08649 2.84029 D19 -1.39566 0.00012 0.00000 0.07982 0.07947 -1.31620 D20 1.06725 0.00005 0.00000 -0.01644 -0.01642 1.05083 D21 -1.92242 0.00071 0.00000 0.00614 0.00636 -1.91606 D22 2.97416 -0.00030 0.00000 -0.02215 -0.02227 2.95189 D23 -0.01550 0.00037 0.00000 0.00043 0.00050 -0.01500 D24 -0.57662 -0.00010 0.00000 -0.01992 -0.01983 -0.59645 D25 2.71690 0.00056 0.00000 0.00265 0.00294 2.71985 D26 -1.08137 0.00035 0.00000 0.08187 0.08258 -0.99878 D27 3.06872 0.00024 0.00000 0.08750 0.08807 -3.12640 D28 1.05039 0.00070 0.00000 0.10027 0.10019 1.15057 D29 3.04356 0.00038 0.00000 0.08594 0.08640 3.12996 D30 0.91046 0.00027 0.00000 0.09157 0.09189 1.00235 D31 -1.10787 0.00073 0.00000 0.10434 0.10400 -1.00387 D32 1.03438 0.00036 0.00000 0.08331 0.08373 1.11811 D33 -1.09872 0.00025 0.00000 0.08894 0.08922 -1.00951 D34 -3.11705 0.00071 0.00000 0.10171 0.10133 -3.01572 D35 0.20468 -0.00020 0.00000 -0.09501 -0.09498 0.10970 D36 1.96631 -0.00065 0.00000 -0.09904 -0.09916 1.86715 D37 -1.62634 -0.00017 0.00000 -0.08877 -0.08869 -1.71502 D38 -1.60912 -0.00051 0.00000 -0.08670 -0.08653 -1.69564 D39 0.15251 -0.00096 0.00000 -0.09072 -0.09071 0.06180 D40 2.84305 -0.00049 0.00000 -0.08046 -0.08024 2.76282 D41 1.95764 -0.00010 0.00000 -0.07781 -0.07798 1.87966 D42 -2.56392 -0.00055 0.00000 -0.08183 -0.08216 -2.64608 D43 0.12663 -0.00007 0.00000 -0.07156 -0.07169 0.05494 Item Value Threshold Converged? Maximum Force 0.004802 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.175639 0.001800 NO RMS Displacement 0.053789 0.001200 NO Predicted change in Energy=-9.971865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053693 0.344146 0.331623 2 6 0 0.295451 0.051337 0.333837 3 6 0 -0.625016 2.722851 0.354616 4 6 0 -1.511402 1.663608 0.346729 5 1 0 -1.785025 -0.462238 0.156996 6 1 0 -2.584625 1.851207 0.186015 7 6 0 0.909025 1.036378 -1.443453 8 1 0 1.968926 0.897508 -1.184770 9 1 0 0.456135 0.231006 -2.039556 10 6 0 0.367381 2.307827 -1.477017 11 1 0 1.005383 3.186983 -1.302958 12 1 0 -0.545217 2.504330 -2.057179 13 1 0 -0.984729 3.747443 0.187429 14 1 0 0.634528 -0.974470 0.132857 15 1 0 0.339505 2.651548 0.880646 16 1 0 1.021594 0.675115 0.876684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380556 0.000000 3 C 2.417132 2.825718 0.000000 4 C 1.396676 2.421632 1.381209 0.000000 5 H 1.102540 2.150212 3.395506 2.151764 0.000000 6 H 2.153181 3.399445 2.151338 1.101286 2.447903 7 C 2.735388 2.122625 2.903537 3.075165 3.473499 8 H 3.426644 2.413025 3.525638 3.878799 4.212053 9 H 2.813339 2.385602 3.620807 3.408505 3.213756 10 C 3.024348 2.894152 2.124142 2.696459 3.869898 11 H 3.872128 3.607683 2.370901 3.372884 4.820234 12 H 3.260571 3.527160 2.422989 2.723803 3.903873 13 H 3.407048 3.914269 1.098696 2.155256 4.285185 14 H 2.151360 1.098929 3.912264 3.407376 2.473298 15 H 2.750732 2.657449 1.100951 2.164936 3.838353 16 H 2.171048 1.100484 2.679011 2.770205 3.112657 6 7 8 9 10 6 H 0.000000 7 C 3.940140 0.000000 8 H 4.850095 1.099814 0.000000 9 H 4.101761 1.099578 1.861027 0.000000 10 C 3.418847 1.382422 2.153916 2.153489 0.000000 11 H 4.109683 2.157342 2.486780 3.095489 1.100117 12 H 3.101238 2.155543 3.108680 2.484154 1.099107 13 H 2.481004 3.687270 4.327717 4.404644 2.582843 14 H 4.283716 2.569749 2.649729 2.490859 3.665589 15 H 3.110240 2.886964 3.161900 3.794760 2.382750 16 H 3.855520 2.350791 2.279581 3.003570 2.938308 11 12 13 14 15 11 H 0.000000 12 H 1.854515 0.000000 13 H 2.548709 2.603223 0.000000 14 H 4.417781 4.276694 4.992137 0.000000 15 H 2.344826 3.071680 1.853411 3.714058 0.000000 16 H 3.325745 3.795850 3.733577 1.850467 2.090824 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 1.189849 0.796274 -0.296197 2 6 0 0.261499 1.445959 0.492478 3 6 0 0.504160 -1.369061 0.530654 4 6 0 1.315179 -0.594616 -0.275709 5 1 0 1.735419 1.360230 -1.070731 6 1 0 1.954748 -1.077505 -1.031090 7 6 0 -1.534086 0.560534 -0.212815 8 1 0 -2.106443 0.998911 0.617741 9 1 0 -1.472515 1.174123 -1.123195 10 6 0 -1.372604 -0.810119 -0.292340 11 1 0 -1.862849 -1.469463 0.439221 12 1 0 -1.131577 -1.283002 -1.254797 13 1 0 0.484877 -2.461087 0.411324 14 1 0 0.049594 2.511301 0.325776 15 1 0 0.168732 -1.005468 1.514209 16 1 0 -0.003964 1.078124 1.495121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3857714 3.8473061 2.4524888 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 142.1974426740 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) = 0.111883637793 A.U. after 14 cycles Convg = 0.8883D-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 -0.000003735 -0.002543511 0.000524226 2 6 0.000937623 -0.001125141 0.000411702 3 6 -0.000799523 -0.000133121 0.000734946 4 6 0.000150491 0.002036554 0.000355488 5 1 0.000235394 0.000317489 -0.000346172 6 1 -0.000277135 -0.000119088 -0.000310511 7 6 -0.002185927 0.001968912 -0.001058246 8 1 -0.000022645 -0.000256472 -0.000310478 9 1 0.000131135 -0.000247844 0.000165953 10 6 0.002143958 0.000323142 -0.000775597 11 1 0.000452165 -0.000091687 0.000371060 12 1 -0.000251254 -0.000267489 -0.000198130 13 1 -0.000153338 -0.000143916 -0.000026630 14 1 -0.000089130 -0.000319978 0.000455651 15 1 0.000212253 0.000349662 -0.000663980 16 1 -0.000480330 0.000252488 0.000670716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543511 RMS 0.000824141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002154751 RMS 0.000428528 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10526 -0.00027 0.00878 0.00960 0.01465 Eigenvalues --- 0.01692 0.01754 0.02584 0.02757 0.02849 Eigenvalues --- 0.03206 0.03315 0.03637 0.03741 0.04183 Eigenvalues --- 0.04389 0.04630 0.04915 0.05131 0.05977 Eigenvalues --- 0.06903 0.07961 0.07994 0.08418 0.10052 Eigenvalues --- 0.11473 0.14631 0.15067 0.31175 0.31268 Eigenvalues --- 0.31563 0.31807 0.33985 0.34506 0.38025 Eigenvalues --- 0.38875 0.39132 0.40189 0.44405 0.47836 Eigenvalues --- 0.55290 0.92087 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D24 R2 1 -0.61694 -0.58027 0.17543 -0.17118 -0.16924 D42 D40 D6 D25 R1 1 0.13278 -0.13100 0.11806 -0.11480 0.10550 RFO step: Lambda0=2.975305718D-05 Lambda=-1.48019005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10526272 RMS(Int)= 0.00797441 Iteration 2 RMS(Cart)= 0.00892414 RMS(Int)= 0.00266326 Iteration 3 RMS(Cart)= 0.00005505 RMS(Int)= 0.00266282 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00266282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60887 0.00012 0.00000 0.00240 0.00148 2.61036 R2 2.63934 0.00215 0.00000 0.01255 0.01189 2.65123 R3 2.08350 -0.00033 0.00000 -0.00377 -0.00377 2.07973 R4 4.01118 0.00165 0.00000 0.03604 0.03637 4.04755 R5 2.07667 0.00019 0.00000 -0.00085 -0.00085 2.07583 R6 2.07961 0.00016 0.00000 0.00199 0.00199 2.08160 R7 2.61011 0.00003 0.00000 0.00570 0.00592 2.61603 R8 4.01405 0.00059 0.00000 -0.10287 -0.10270 3.91135 R9 2.07624 -0.00008 0.00000 0.00071 0.00071 2.07695 R10 2.08050 -0.00015 0.00000 -0.00097 -0.00097 2.07953 R11 2.08113 0.00030 0.00000 0.00255 0.00255 2.08368 R12 2.07835 -0.00006 0.00000 0.00224 0.00224 2.08059 R13 2.07790 0.00004 0.00000 -0.00263 -0.00263 2.07527 R14 2.61240 -0.00091 0.00000 -0.00332 -0.00273 2.60967 R15 2.07892 0.00025 0.00000 0.00011 0.00011 2.07903 R16 2.07701 0.00027 0.00000 0.00414 0.00414 2.08115 A1 2.11836 -0.00021 0.00000 -0.01629 -0.01484 2.10352 A2 2.08674 0.00017 0.00000 0.01225 0.01125 2.09798 A3 2.06609 0.00001 0.00000 -0.00184 -0.00355 2.06253 A4 1.75455 -0.00084 0.00000 -0.08388 -0.08784 1.66671 A5 2.09350 -0.00004 0.00000 0.00958 0.00920 2.10269 A6 2.12398 -0.00025 0.00000 -0.03848 -0.03529 2.08869 A7 1.76284 0.00078 0.00000 0.03467 0.03893 1.80177 A8 1.53003 0.00055 0.00000 0.07768 0.07461 1.60464 A9 1.99954 0.00014 0.00000 0.02016 0.01753 2.01707 A10 1.71637 0.00000 0.00000 0.06758 0.06231 1.77868 A11 2.09924 0.00002 0.00000 -0.00806 -0.00980 2.08944 A12 2.11213 0.00017 0.00000 0.00903 0.01220 2.12434 A13 1.77619 -0.00007 0.00000 -0.01306 -0.00811 1.76808 A14 1.56084 -0.00027 0.00000 -0.04797 -0.04933 1.51151 A15 2.00417 -0.00006 0.00000 -0.00507 -0.00583 1.99833 A16 2.11093 0.00033 0.00000 0.01376 0.01633 2.12726 A17 2.06998 -0.00028 0.00000 -0.01159 -0.01347 2.05652 A18 2.08931 -0.00007 0.00000 -0.00399 -0.00522 2.08409 A19 1.59384 -0.00048 0.00000 -0.08838 -0.08466 1.50917 A20 1.56576 -0.00053 0.00000 -0.00686 -0.00467 1.56109 A21 1.91122 0.00113 0.00000 0.07363 0.06334 1.97456 A22 2.01746 -0.00016 0.00000 -0.03696 -0.03837 1.97909 A23 2.09374 -0.00022 0.00000 0.01080 0.01184 2.10557 A24 2.09336 0.00029 0.00000 0.03020 0.03113 2.12448 A25 1.91965 -0.00041 0.00000 -0.04492 -0.05402 1.86562 A26 1.54917 0.00026 0.00000 0.09263 0.09687 1.64604 A27 1.60311 0.00016 0.00000 -0.00663 -0.00548 1.59763 A28 2.09894 0.00011 0.00000 -0.01414 -0.01465 2.08429 A29 2.09737 -0.00033 0.00000 -0.03064 -0.02881 2.06855 A30 2.00663 0.00026 0.00000 0.03256 0.03128 2.03791 D1 -1.03333 0.00032 0.00000 -0.01194 -0.00580 -1.03914 D2 -2.94162 -0.00005 0.00000 -0.00141 0.00230 -2.93932 D3 0.60356 0.00038 0.00000 0.01937 0.02218 0.62574 D4 1.93972 0.00012 0.00000 -0.05298 -0.05004 1.88968 D5 0.03143 -0.00024 0.00000 -0.04245 -0.04193 -0.01050 D6 -2.70658 0.00019 0.00000 -0.02167 -0.02205 -2.72863 D7 0.00830 0.00032 0.00000 0.01676 0.01705 0.02535 D8 2.97708 0.00014 0.00000 0.00431 0.00149 2.97857 D9 -2.96669 0.00050 0.00000 0.05599 0.05899 -2.90770 D10 0.00210 0.00032 0.00000 0.04353 0.04342 0.04551 D11 2.94899 0.00013 0.00000 0.20541 0.20530 -3.12889 D12 -1.31673 -0.00004 0.00000 0.16780 0.16843 -1.14830 D13 0.80997 0.00029 0.00000 0.21341 0.21622 1.02619 D14 -1.17694 0.00006 0.00000 0.19801 0.19647 -0.98047 D15 0.84052 -0.00012 0.00000 0.16040 0.15959 1.00012 D16 2.96722 0.00022 0.00000 0.20601 0.20738 -3.10858 D17 0.82283 0.00034 0.00000 0.23526 0.23606 1.05888 D18 2.84029 0.00017 0.00000 0.19764 0.19918 3.03947 D19 -1.31620 0.00050 0.00000 0.24326 0.24697 -1.06922 D20 1.05083 0.00004 0.00000 0.00362 -0.00262 1.04821 D21 -1.91606 0.00024 0.00000 0.01693 0.01395 -1.90211 D22 2.95189 -0.00003 0.00000 0.03004 0.02581 2.97770 D23 -0.01500 0.00016 0.00000 0.04335 0.04238 0.02737 D24 -0.59645 0.00033 0.00000 0.01710 0.01466 -0.58179 D25 2.71985 0.00052 0.00000 0.03041 0.03122 2.75107 D26 -0.99878 0.00036 0.00000 0.20613 0.20179 -0.79699 D27 -3.12640 0.00022 0.00000 0.19202 0.19088 -2.93552 D28 1.15057 -0.00005 0.00000 0.15702 0.15530 1.30587 D29 3.12996 0.00035 0.00000 0.19542 0.19250 -2.96072 D30 1.00235 0.00022 0.00000 0.18131 0.18159 1.18393 D31 -1.00387 -0.00005 0.00000 0.14631 0.14601 -0.85786 D32 1.11811 0.00048 0.00000 0.21258 0.20923 1.32733 D33 -1.00951 0.00035 0.00000 0.19847 0.19831 -0.81119 D34 -3.01572 0.00008 0.00000 0.16347 0.16273 -2.85299 D35 0.10970 -0.00028 0.00000 -0.24084 -0.24168 -0.13198 D36 1.86715 -0.00018 0.00000 -0.16128 -0.16381 1.70334 D37 -1.71502 -0.00002 0.00000 -0.18506 -0.18598 -1.90100 D38 -1.69564 -0.00033 0.00000 -0.18489 -0.18328 -1.87893 D39 0.06180 -0.00023 0.00000 -0.10533 -0.10541 -0.04361 D40 2.76282 -0.00008 0.00000 -0.12911 -0.12758 2.63524 D41 1.87966 -0.00006 0.00000 -0.18646 -0.18640 1.69326 D42 -2.64608 0.00004 0.00000 -0.10690 -0.10853 -2.75461 D43 0.05494 0.00020 0.00000 -0.13068 -0.13070 -0.07576 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.465950 0.001800 NO RMS Displacement 0.108676 0.001200 NO Predicted change in Energy=-1.449470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012714 0.298535 0.347780 2 6 0 0.345571 0.050124 0.385969 3 6 0 -0.643881 2.706475 0.300838 4 6 0 -1.495747 1.615448 0.320551 5 1 0 -1.719328 -0.518582 0.137495 6 1 0 -2.571852 1.765253 0.132490 7 6 0 0.789812 1.056006 -1.452090 8 1 0 1.837309 0.764085 -1.279664 9 1 0 0.209565 0.297858 -1.994804 10 6 0 0.419772 2.386468 -1.445672 11 1 0 1.174282 3.156204 -1.225206 12 1 0 -0.439599 2.696204 -2.060812 13 1 0 -1.050595 3.712129 0.124183 14 1 0 0.731348 -0.964419 0.217031 15 1 0 0.327423 2.691459 0.817859 16 1 0 1.006858 0.721333 0.956548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381341 0.000000 3 C 2.436477 2.835924 0.000000 4 C 1.402970 2.417637 1.384342 0.000000 5 H 1.100546 2.156147 3.403566 2.153505 0.000000 6 H 2.151400 3.393711 2.152049 1.102638 2.437770 7 C 2.657516 2.141870 2.802193 2.946016 3.361828 8 H 3.314806 2.347202 3.525219 3.794044 4.037727 9 H 2.642284 2.397488 3.435082 3.163069 2.988963 10 C 3.102894 2.969666 2.069797 2.717209 3.939730 11 H 3.927277 3.595884 2.415943 3.448528 4.871753 12 H 3.446534 3.688491 2.370491 2.820349 4.099403 13 H 3.421119 3.927861 1.099074 2.152392 4.283258 14 H 2.157290 1.098481 3.920937 3.409748 2.492169 15 H 2.782629 2.676473 1.100440 2.174641 3.867356 16 H 2.151285 1.101537 2.663772 2.732575 3.104887 6 7 8 9 10 6 H 0.000000 7 C 3.783479 0.000000 8 H 4.736794 1.100999 0.000000 9 H 3.796698 1.098187 1.838028 0.000000 10 C 3.438942 1.380978 2.160809 2.169799 0.000000 11 H 4.220379 2.147121 2.482902 3.113375 1.100175 12 H 3.197460 2.138281 3.086679 2.485526 1.101296 13 H 2.470753 3.595376 4.359098 4.211337 2.526619 14 H 4.285952 2.621354 2.539877 2.599580 3.753678 15 H 3.119837 2.835697 3.223993 3.695172 2.285852 16 H 3.817853 2.441445 2.385817 3.086339 2.981275 11 12 13 14 15 11 H 0.000000 12 H 1.874686 0.000000 13 H 2.660823 2.485884 0.000000 14 H 4.388140 4.467644 5.005401 0.000000 15 H 2.259928 2.979109 1.849835 3.726874 0.000000 16 H 3.273634 3.885462 3.724353 1.861331 2.088602 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 1.450322 0.033977 -0.285734 2 6 0 1.043884 1.071461 0.530685 3 6 0 -0.361775 -1.391420 0.502279 4 6 0 0.759060 -1.186874 -0.284036 5 1 0 2.186133 0.213389 -1.084230 6 1 0 1.018931 -1.926643 -1.059290 7 6 0 -0.921356 1.232784 -0.305624 8 1 0 -1.082213 2.058033 0.405214 9 1 0 -0.478353 1.556750 -1.256838 10 6 0 -1.651368 0.064853 -0.205027 11 1 0 -2.370241 -0.053827 0.619303 12 1 0 -1.848267 -0.512775 -1.121776 13 1 0 -0.965673 -2.299317 0.364466 14 1 0 1.457554 2.080288 0.397245 15 1 0 -0.470903 -0.916230 1.488815 16 1 0 0.640425 0.851639 1.531826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4220581 3.8625023 2.4765240 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 142.4170484486 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) = 0.113616372333 A.U. after 15 cycles Convg = 0.9245D-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 -0.002349667 0.009047834 -0.002176763 2 6 -0.002308873 0.002589953 0.001825887 3 6 0.001300906 -0.000086370 -0.000702024 4 6 -0.000955885 -0.005501983 0.000295974 5 1 -0.000355027 -0.000728089 0.001196523 6 1 0.000462706 0.000326666 0.000770840 7 6 0.010273509 -0.009922727 0.000341890 8 1 0.001185528 0.002108858 -0.000146411 9 1 -0.002227102 0.001904017 -0.002233071 10 6 -0.005515423 -0.003640826 -0.000276137 11 1 -0.001396803 0.001055221 -0.000580581 12 1 0.001015665 0.002477939 0.000307980 13 1 -0.000534359 0.000305353 0.000354534 14 1 0.000274538 0.000887156 -0.000602834 15 1 -0.000995217 -0.000057429 0.004453965 16 1 0.002125505 -0.000765574 -0.002829772 ------------------------------------------------------------------- Cartesian Forces: Max 0.010273509 RMS 0.003087696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006855475 RMS 0.001820644 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10799 0.00170 0.00887 0.00986 0.01545 Eigenvalues --- 0.01657 0.01760 0.02623 0.02808 0.03032 Eigenvalues --- 0.03204 0.03319 0.03691 0.04149 0.04327 Eigenvalues --- 0.04609 0.04787 0.04990 0.05152 0.05959 Eigenvalues --- 0.06999 0.07970 0.08108 0.08437 0.10306 Eigenvalues --- 0.11454 0.14828 0.15088 0.31180 0.31275 Eigenvalues --- 0.31569 0.31806 0.34001 0.34513 0.38175 Eigenvalues --- 0.38877 0.39258 0.40231 0.45011 0.47868 Eigenvalues --- 0.56716 0.92691 Eigenvectors required to have negative eigenvalues: R4 R8 D24 R2 D3 1 0.62314 0.56903 0.17733 0.16996 -0.16789 D25 D40 D6 D42 R7 1 0.14011 0.13940 -0.13416 -0.12555 -0.10487 RFO step: Lambda0=2.925525236D-05 Lambda=-3.52557932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04312064 RMS(Int)= 0.00116810 Iteration 2 RMS(Cart)= 0.00143969 RMS(Int)= 0.00063759 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00063759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 0.00241 0.00000 0.00301 0.00281 2.61316 R2 2.65123 -0.00686 0.00000 -0.00462 -0.00513 2.64610 R3 2.07973 0.00054 0.00000 0.00221 0.00221 2.08194 R4 4.04755 -0.00134 0.00000 -0.04170 -0.04134 4.00621 R5 2.07583 -0.00063 0.00000 0.00040 0.00040 2.07623 R6 2.08160 -0.00066 0.00000 -0.00181 -0.00181 2.07979 R7 2.61603 -0.00096 0.00000 -0.00158 -0.00190 2.61413 R8 3.91135 0.00304 0.00000 0.09129 0.09128 4.00263 R9 2.07695 0.00042 0.00000 0.00057 0.00057 2.07752 R10 2.07953 0.00121 0.00000 0.00090 0.00090 2.08043 R11 2.08368 -0.00054 0.00000 -0.00114 -0.00114 2.08254 R12 2.08059 0.00055 0.00000 -0.00167 -0.00167 2.07891 R13 2.07527 0.00097 0.00000 0.00276 0.00276 2.07804 R14 2.60967 0.00380 0.00000 0.00601 0.00652 2.61619 R15 2.07903 -0.00034 0.00000 0.00030 0.00030 2.07933 R16 2.08115 -0.00027 0.00000 -0.00283 -0.00283 2.07832 A1 2.10352 0.00143 0.00000 0.00475 0.00561 2.10913 A2 2.09798 -0.00131 0.00000 -0.00293 -0.00349 2.09449 A3 2.06253 0.00002 0.00000 0.00263 0.00201 2.06454 A4 1.66671 0.00314 0.00000 0.05057 0.05054 1.71725 A5 2.10269 0.00005 0.00000 -0.00527 -0.00555 2.09714 A6 2.08869 0.00091 0.00000 0.02603 0.02710 2.11580 A7 1.80177 -0.00271 0.00000 -0.02515 -0.02485 1.77692 A8 1.60464 -0.00168 0.00000 -0.04277 -0.04381 1.56083 A9 2.01707 -0.00049 0.00000 -0.01399 -0.01498 2.00209 A10 1.77868 0.00004 0.00000 -0.03728 -0.03772 1.74096 A11 2.08944 -0.00047 0.00000 0.00095 0.00039 2.08983 A12 2.12434 -0.00080 0.00000 -0.00599 -0.00500 2.11934 A13 1.76808 0.00063 0.00000 0.00835 0.00895 1.77703 A14 1.51151 0.00221 0.00000 0.04063 0.04018 1.55169 A15 1.99833 0.00016 0.00000 0.00173 0.00135 1.99968 A16 2.12726 -0.00199 0.00000 -0.01527 -0.01443 2.11283 A17 2.05652 0.00104 0.00000 0.00698 0.00644 2.06296 A18 2.08409 0.00107 0.00000 0.00987 0.00947 2.09355 A19 1.50917 0.00325 0.00000 0.05282 0.05262 1.56180 A20 1.56109 0.00456 0.00000 0.04530 0.04410 1.60519 A21 1.97456 -0.00660 0.00000 -0.06215 -0.06248 1.91208 A22 1.97909 0.00174 0.00000 0.03365 0.03190 2.01099 A23 2.10557 0.00047 0.00000 -0.00873 -0.00830 2.09728 A24 2.12448 -0.00225 0.00000 -0.03297 -0.03210 2.09238 A25 1.86562 0.00348 0.00000 0.05470 0.05425 1.91988 A26 1.64604 -0.00169 0.00000 -0.05403 -0.05398 1.59206 A27 1.59763 -0.00167 0.00000 -0.01614 -0.01730 1.58033 A28 2.08429 -0.00037 0.00000 0.00445 0.00481 2.08910 A29 2.06855 0.00147 0.00000 0.02512 0.02546 2.09401 A30 2.03791 -0.00129 0.00000 -0.02514 -0.02603 2.01188 D1 -1.03914 -0.00197 0.00000 -0.01998 -0.01928 -1.05841 D2 -2.93932 -0.00079 0.00000 -0.02134 -0.02088 -2.96020 D3 0.62574 -0.00196 0.00000 -0.03631 -0.03563 0.59011 D4 1.88968 -0.00113 0.00000 0.00477 0.00498 1.89466 D5 -0.01050 0.00004 0.00000 0.00342 0.00338 -0.00712 D6 -2.72863 -0.00112 0.00000 -0.01156 -0.01138 -2.74000 D7 0.02535 -0.00214 0.00000 -0.03242 -0.03246 -0.00711 D8 2.97857 -0.00134 0.00000 -0.02166 -0.02219 2.95638 D9 -2.90770 -0.00280 0.00000 -0.05601 -0.05564 -2.96334 D10 0.04551 -0.00199 0.00000 -0.04525 -0.04537 0.00015 D11 -3.12889 -0.00065 0.00000 -0.04331 -0.04390 3.11039 D12 -1.14830 0.00065 0.00000 -0.01479 -0.01354 -1.16185 D13 1.02619 -0.00140 0.00000 -0.04620 -0.04528 0.98091 D14 -0.98047 -0.00024 0.00000 -0.03829 -0.03960 -1.02006 D15 1.00012 0.00106 0.00000 -0.00976 -0.00924 0.99088 D16 -3.10858 -0.00100 0.00000 -0.04118 -0.04097 3.13364 D17 1.05888 -0.00165 0.00000 -0.06878 -0.06917 0.98972 D18 3.03947 -0.00035 0.00000 -0.04025 -0.03881 3.00066 D19 -1.06922 -0.00240 0.00000 -0.07167 -0.07054 -1.13976 D20 1.04821 -0.00002 0.00000 -0.00471 -0.00581 1.04240 D21 -1.90211 -0.00083 0.00000 -0.01528 -0.01588 -1.91799 D22 2.97770 0.00057 0.00000 -0.01967 -0.02029 2.95741 D23 0.02737 -0.00024 0.00000 -0.03024 -0.03036 -0.00298 D24 -0.58179 -0.00250 0.00000 -0.02849 -0.02898 -0.61077 D25 2.75107 -0.00331 0.00000 -0.03906 -0.03905 2.71202 D26 -0.79699 -0.00090 0.00000 -0.04615 -0.04727 -0.84427 D27 -2.93552 -0.00079 0.00000 -0.04439 -0.04412 -2.97964 D28 1.30587 0.00078 0.00000 -0.01383 -0.01456 1.29131 D29 -2.96072 -0.00064 0.00000 -0.03615 -0.03689 -2.99761 D30 1.18393 -0.00053 0.00000 -0.03440 -0.03374 1.15020 D31 -0.85786 0.00104 0.00000 -0.00383 -0.00417 -0.86203 D32 1.32733 -0.00125 0.00000 -0.04595 -0.04703 1.28030 D33 -0.81119 -0.00114 0.00000 -0.04420 -0.04388 -0.85508 D34 -2.85299 0.00043 0.00000 -0.01363 -0.01432 -2.86731 D35 -0.13198 0.00024 0.00000 0.05275 0.05263 -0.07935 D36 1.70334 0.00029 0.00000 0.02432 0.02391 1.72725 D37 -1.90100 -0.00049 0.00000 0.02815 0.02732 -1.87368 D38 -1.87893 0.00029 0.00000 0.03190 0.03213 -1.84680 D39 -0.04361 0.00035 0.00000 0.00346 0.00342 -0.04019 D40 2.63524 -0.00044 0.00000 0.00729 0.00682 2.64206 D41 1.69326 -0.00004 0.00000 0.04613 0.04694 1.74020 D42 -2.75461 0.00002 0.00000 0.01770 0.01823 -2.73638 D43 -0.07576 -0.00077 0.00000 0.02153 0.02164 -0.05413 Item Value Threshold Converged? Maximum Force 0.006855 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.137530 0.001800 NO RMS Displacement 0.043027 0.001200 NO Predicted change in Energy=-1.903478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026881 0.324021 0.346221 2 6 0 0.333395 0.075726 0.360604 3 6 0 -0.657111 2.719031 0.336798 4 6 0 -1.517139 1.635551 0.330241 5 1 0 -1.735590 -0.500520 0.168342 6 1 0 -2.592023 1.787416 0.140391 7 6 0 0.838808 1.015494 -1.471273 8 1 0 1.896309 0.769213 -1.294395 9 1 0 0.275207 0.271226 -2.052347 10 6 0 0.418184 2.334253 -1.447030 11 1 0 1.138792 3.132037 -1.212506 12 1 0 -0.447976 2.645948 -2.048837 13 1 0 -1.050232 3.728469 0.149400 14 1 0 0.710038 -0.944070 0.201593 15 1 0 0.294013 2.693650 0.890637 16 1 0 1.030427 0.747135 0.884658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382827 0.000000 3 C 2.423404 2.822894 0.000000 4 C 1.400256 2.420424 1.383337 0.000000 5 H 1.101715 2.156322 3.399559 2.153307 0.000000 6 H 2.152570 3.396534 2.156471 1.102035 2.443135 7 C 2.694850 2.119996 2.899816 3.029919 3.407956 8 H 3.381547 2.379631 3.603128 3.878352 4.116128 9 H 2.729716 2.421557 3.545276 3.278813 3.093600 10 C 3.056958 2.894076 2.118102 2.718888 3.909489 11 H 3.873593 3.530493 2.407527 3.416652 4.833662 12 H 3.385672 3.608599 2.395899 2.797146 4.058829 13 H 3.410213 3.911722 1.099377 2.151979 4.284206 14 H 2.155426 1.098694 3.912248 3.410471 2.485747 15 H 2.767000 2.671331 1.100917 2.171149 3.852755 16 H 2.168284 1.100580 2.652604 2.754406 3.117788 6 7 8 9 10 6 H 0.000000 7 C 3.868323 0.000000 8 H 4.820837 1.100113 0.000000 9 H 3.915091 1.099649 1.857539 0.000000 10 C 3.446778 1.384426 2.158125 2.154746 0.000000 11 H 4.190145 2.153301 2.482635 3.104086 1.100335 12 H 3.182252 2.155869 3.096287 2.482400 1.099799 13 H 2.478889 3.681751 4.418580 4.307785 2.578503 14 H 4.285833 2.579720 2.565260 2.597358 3.681106 15 H 3.116622 2.948157 3.323428 3.811777 2.368391 16 H 3.841648 2.378896 2.344890 3.069665 2.886270 11 12 13 14 15 11 H 0.000000 12 H 1.858377 0.000000 13 H 2.646195 2.523254 0.000000 14 H 4.335684 4.392455 4.993385 0.000000 15 H 2.308473 3.032051 1.851291 3.725703 0.000000 16 H 3.177672 3.794280 3.709192 1.851864 2.081168 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 1.275089 0.666059 -0.281658 2 6 0 0.425704 1.392772 0.532371 3 6 0 0.341821 -1.428710 0.501824 4 6 0 1.229839 -0.733356 -0.299131 5 1 0 1.871378 1.178857 -1.053185 6 1 0 1.793201 -1.262826 -1.084476 7 6 0 -1.418801 0.737980 -0.282139 8 1 0 -1.952449 1.349269 0.460689 9 1 0 -1.215977 1.236838 -1.240904 10 6 0 -1.486532 -0.643572 -0.224152 11 1 0 -2.045233 -1.128232 0.590523 12 1 0 -1.388387 -1.237688 -1.144452 13 1 0 0.199756 -2.508115 0.349078 14 1 0 0.348455 2.482601 0.416472 15 1 0 0.072700 -1.069240 1.506997 16 1 0 0.113837 1.011500 1.516570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724360 3.8593979 2.4609424 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 142.1986979252 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) = 0.111800448418 A.U. after 15 cycles Convg = 0.6355D-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 -0.000067313 0.003332814 -0.000343335 2 6 -0.001361996 -0.000139686 -0.001047269 3 6 -0.001262249 -0.000423752 -0.000304386 4 6 0.001927333 -0.002246409 0.000014869 5 1 0.000429281 -0.000140371 0.000490767 6 1 0.000444448 0.000432631 0.000191032 7 6 0.000064611 0.000718428 0.000761627 8 1 0.000024663 0.000194454 0.000280797 9 1 0.000132054 -0.000017017 0.000061242 10 6 0.000254171 -0.001102721 -0.000194991 11 1 -0.000323983 0.000119843 0.000092284 12 1 -0.000254427 -0.000112392 0.000567181 13 1 0.000269715 -0.000135518 -0.000261509 14 1 -0.000195705 -0.000060284 -0.000174073 15 1 -0.000205158 -0.000315623 -0.000141054 16 1 0.000124555 -0.000104396 0.000006819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332814 RMS 0.000779938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002755081 RMS 0.000442004 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10651 -0.00285 0.00889 0.00968 0.01490 Eigenvalues --- 0.01653 0.01784 0.02639 0.02837 0.03045 Eigenvalues --- 0.03206 0.03320 0.03646 0.04129 0.04340 Eigenvalues --- 0.04539 0.04626 0.05060 0.05314 0.06131 Eigenvalues --- 0.07003 0.07950 0.08087 0.08345 0.10362 Eigenvalues --- 0.11473 0.14815 0.15152 0.31182 0.31274 Eigenvalues --- 0.31569 0.31808 0.34000 0.34515 0.38151 Eigenvalues --- 0.38877 0.39227 0.40235 0.45013 0.47872 Eigenvalues --- 0.57778 0.92941 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 R2 1 -0.62573 -0.56657 -0.17811 0.16629 -0.16372 D25 D40 D6 D42 R7 1 -0.14100 -0.13766 0.13309 0.13093 0.10504 RFO step: Lambda0=1.037198431D-05 Lambda=-3.24650826D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08410849 RMS(Int)= 0.00363600 Iteration 2 RMS(Cart)= 0.00458979 RMS(Int)= 0.00115168 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00115167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00115 0.00000 -0.01467 -0.01467 2.59850 R2 2.64610 -0.00276 0.00000 -0.03573 -0.03516 2.61094 R3 2.08194 -0.00025 0.00000 0.00168 0.00168 2.08362 R4 4.00621 -0.00085 0.00000 0.04491 0.04420 4.05041 R5 2.07623 0.00001 0.00000 -0.00114 -0.00114 2.07509 R6 2.07979 0.00002 0.00000 0.00165 0.00165 2.08145 R7 2.61413 -0.00152 0.00000 -0.01954 -0.01893 2.59519 R8 4.00263 -0.00073 0.00000 -0.02150 -0.02117 3.98146 R9 2.07752 -0.00018 0.00000 -0.00412 -0.00412 2.07340 R10 2.08043 -0.00024 0.00000 -0.00037 -0.00037 2.08006 R11 2.08254 -0.00041 0.00000 -0.00061 -0.00061 2.08194 R12 2.07891 0.00003 0.00000 -0.00121 -0.00121 2.07770 R13 2.07804 -0.00009 0.00000 -0.00230 -0.00230 2.07573 R14 2.61619 -0.00111 0.00000 -0.01658 -0.01714 2.59905 R15 2.07933 -0.00011 0.00000 -0.00227 -0.00227 2.07706 R16 2.07832 -0.00014 0.00000 -0.00108 -0.00108 2.07724 A1 2.10913 0.00031 0.00000 0.02839 0.02674 2.13587 A2 2.09449 -0.00057 0.00000 -0.02242 -0.02251 2.07198 A3 2.06454 0.00028 0.00000 0.00417 0.00405 2.06859 A4 1.71725 0.00022 0.00000 0.04352 0.03984 1.75710 A5 2.09714 0.00013 0.00000 0.00677 0.00722 2.10436 A6 2.11580 -0.00019 0.00000 -0.01131 -0.01059 2.10520 A7 1.77692 -0.00006 0.00000 -0.01358 -0.01167 1.76525 A8 1.56083 -0.00015 0.00000 -0.05695 -0.05638 1.50445 A9 2.00209 0.00005 0.00000 0.01320 0.01222 2.01431 A10 1.74096 0.00010 0.00000 0.01705 0.01603 1.75699 A11 2.08983 0.00020 0.00000 0.02224 0.02231 2.11214 A12 2.11934 -0.00022 0.00000 -0.01201 -0.01217 2.10716 A13 1.77703 -0.00018 0.00000 -0.02534 -0.02440 1.75263 A14 1.55169 -0.00015 0.00000 -0.04771 -0.04815 1.50354 A15 1.99968 0.00009 0.00000 0.01065 0.00942 2.00909 A16 2.11283 0.00028 0.00000 0.01792 0.01714 2.12997 A17 2.06296 0.00034 0.00000 0.01265 0.01253 2.07549 A18 2.09355 -0.00061 0.00000 -0.02344 -0.02355 2.07001 A19 1.56180 0.00015 0.00000 -0.00640 -0.00416 1.55764 A20 1.60519 0.00004 0.00000 -0.06672 -0.06437 1.54082 A21 1.91208 -0.00031 0.00000 0.02114 0.01574 1.92782 A22 2.01099 0.00004 0.00000 0.00284 0.00167 2.01266 A23 2.09728 0.00018 0.00000 0.00629 0.00633 2.10361 A24 2.09238 -0.00015 0.00000 0.01199 0.01216 2.10454 A25 1.91988 0.00001 0.00000 0.00307 -0.00120 1.91868 A26 1.59206 -0.00019 0.00000 -0.04785 -0.04578 1.54628 A27 1.58033 -0.00022 0.00000 -0.02141 -0.01945 1.56088 A28 2.08910 0.00023 0.00000 0.02224 0.02190 2.11099 A29 2.09401 0.00001 0.00000 0.00252 0.00231 2.09632 A30 2.01188 -0.00007 0.00000 0.00358 0.00213 2.01401 D1 -1.05841 0.00006 0.00000 0.06458 0.06673 -0.99168 D2 -2.96020 -0.00006 0.00000 0.04966 0.05110 -2.90910 D3 0.59011 -0.00002 0.00000 0.02181 0.02217 0.61228 D4 1.89466 0.00025 0.00000 0.12792 0.12881 2.02348 D5 -0.00712 0.00013 0.00000 0.11300 0.11318 0.10606 D6 -2.74000 0.00017 0.00000 0.08515 0.08425 -2.65575 D7 -0.00711 -0.00004 0.00000 0.02019 0.02005 0.01295 D8 2.95638 -0.00006 0.00000 0.06322 0.06304 3.01941 D9 -2.96334 -0.00014 0.00000 -0.03921 -0.03911 -3.00244 D10 0.00015 -0.00016 0.00000 0.00382 0.00388 0.00403 D11 3.11039 -0.00033 0.00000 -0.17076 -0.17107 2.93932 D12 -1.16185 -0.00029 0.00000 -0.16856 -0.16867 -1.33051 D13 0.98091 -0.00053 0.00000 -0.17939 -0.17960 0.80131 D14 -1.02006 -0.00014 0.00000 -0.15268 -0.15303 -1.17310 D15 0.99088 -0.00010 0.00000 -0.15047 -0.15062 0.84026 D16 3.13364 -0.00033 0.00000 -0.16131 -0.16156 2.97208 D17 0.98972 -0.00013 0.00000 -0.15321 -0.15280 0.83692 D18 3.00066 -0.00009 0.00000 -0.15101 -0.15039 2.85027 D19 -1.13976 -0.00032 0.00000 -0.16184 -0.16132 -1.30109 D20 1.04240 -0.00011 0.00000 -0.02102 -0.02268 1.01972 D21 -1.91799 -0.00019 0.00000 -0.06853 -0.06916 -1.98716 D22 2.95741 -0.00018 0.00000 -0.03180 -0.03273 2.92468 D23 -0.00298 -0.00026 0.00000 -0.07930 -0.07922 -0.08220 D24 -0.61077 0.00005 0.00000 0.02787 0.02727 -0.58350 D25 2.71202 -0.00002 0.00000 -0.01964 -0.01921 2.69280 D26 -0.84427 0.00022 0.00000 -0.08663 -0.08643 -0.93070 D27 -2.97964 0.00005 0.00000 -0.09049 -0.09033 -3.06997 D28 1.29131 0.00013 0.00000 -0.09248 -0.09254 1.19877 D29 -2.99761 0.00002 0.00000 -0.10810 -0.10768 -3.10530 D30 1.15020 -0.00014 0.00000 -0.11196 -0.11158 1.03862 D31 -0.86203 -0.00006 0.00000 -0.11395 -0.11379 -0.97582 D32 1.28030 -0.00003 0.00000 -0.10650 -0.10677 1.17353 D33 -0.85508 -0.00019 0.00000 -0.11036 -0.11067 -0.96574 D34 -2.86731 -0.00011 0.00000 -0.11236 -0.11288 -2.98018 D35 -0.07935 0.00014 0.00000 0.15187 0.15209 0.07274 D36 1.72725 0.00002 0.00000 0.10504 0.10445 1.83170 D37 -1.87368 0.00042 0.00000 0.17549 0.17620 -1.69748 D38 -1.84680 0.00007 0.00000 0.14285 0.14365 -1.70315 D39 -0.04019 -0.00005 0.00000 0.09602 0.09601 0.05581 D40 2.64206 0.00034 0.00000 0.16648 0.16775 2.80981 D41 1.74020 -0.00010 0.00000 0.08824 0.08765 1.82785 D42 -2.73638 -0.00022 0.00000 0.04141 0.04001 -2.69637 D43 -0.05413 0.00017 0.00000 0.11186 0.11175 0.05763 Item Value Threshold Converged? Maximum Force 0.002755 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.327520 0.001800 NO RMS Displacement 0.083663 0.001200 NO Predicted change in Energy=-1.679485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.050985 0.341834 0.341809 2 6 0 0.287782 0.028442 0.324652 3 6 0 -0.646033 2.717443 0.317441 4 6 0 -1.505405 1.646610 0.345641 5 1 0 -1.786963 -0.471666 0.230929 6 1 0 -2.585995 1.834675 0.242057 7 6 0 0.913706 1.057436 -1.448336 8 1 0 1.960916 0.883451 -1.162123 9 1 0 0.448523 0.255879 -2.037962 10 6 0 0.398350 2.332382 -1.471417 11 1 0 1.033817 3.202958 -1.256070 12 1 0 -0.517917 2.546603 -2.039632 13 1 0 -1.013279 3.732001 0.118332 14 1 0 0.619009 -0.995011 0.104120 15 1 0 0.334770 2.664779 0.814265 16 1 0 1.017925 0.656763 0.858794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375065 0.000000 3 C 2.410000 2.846540 0.000000 4 C 1.381649 2.415456 1.373317 0.000000 5 H 1.102606 2.136225 3.388159 2.139983 0.000000 6 H 2.143545 3.395275 2.132701 1.101713 2.440858 7 C 2.752584 2.143384 2.882079 3.068807 3.528696 8 H 3.409796 2.396022 3.514089 3.856313 4.221793 9 H 2.814112 2.378973 3.578447 3.381351 3.267199 10 C 3.057882 2.923393 2.106898 2.719607 3.941606 11 H 3.884025 3.623921 2.352352 3.381619 4.865268 12 H 3.288835 3.546847 2.366726 2.733980 3.984454 13 H 3.397735 3.930863 1.097197 2.154696 4.275755 14 H 2.152331 1.098090 3.927869 3.398475 2.465496 15 H 2.745834 2.681828 1.100719 2.154650 3.831359 16 H 2.155653 1.101455 2.703372 2.758680 3.087873 6 7 8 9 10 6 H 0.000000 7 C 3.963513 0.000000 8 H 4.852932 1.099472 0.000000 9 H 4.110886 1.098430 1.856953 0.000000 10 C 3.477070 1.375359 2.153294 2.152988 0.000000 11 H 4.149653 2.157466 2.499690 3.104707 1.099134 12 H 3.160679 2.148672 3.111384 2.486248 1.099229 13 H 2.467506 3.649798 4.312730 4.343950 2.545375 14 H 4.277640 2.590272 2.633004 2.486424 3.688164 15 H 3.089880 2.835151 3.118267 3.735095 2.310599 16 H 3.841364 2.343982 2.241590 2.979282 2.936231 11 12 13 14 15 11 H 0.000000 12 H 1.858131 0.000000 13 H 2.521799 2.511446 0.000000 14 H 4.432283 4.293169 5.000922 0.000000 15 H 2.250464 2.980900 1.854865 3.738872 0.000000 16 H 3.309986 3.785654 3.759144 1.859308 2.121511 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 1.314878 0.593653 -0.276995 2 6 0 0.496511 1.405840 0.472293 3 6 0 0.266652 -1.431233 0.503494 4 6 0 1.209088 -0.783798 -0.257190 5 1 0 1.999456 1.058690 -1.005577 6 1 0 1.812497 -1.374653 -0.964693 7 6 0 -1.430889 0.780540 -0.226437 8 1 0 -1.895128 1.337559 0.600031 9 1 0 -1.250888 1.361004 -1.141428 10 6 0 -1.503720 -0.592147 -0.271581 11 1 0 -2.069171 -1.153437 0.485595 12 1 0 -1.327936 -1.122869 -1.218015 13 1 0 0.059865 -2.499057 0.359159 14 1 0 0.452396 2.485782 0.278433 15 1 0 -0.051702 -1.020760 1.473929 16 1 0 0.155492 1.090608 1.471062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4215793 3.8430432 2.4274995 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 142.3061801451 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) = 0.113042976006 A.U. after 14 cycles Convg = 0.7050D-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 0.001542959 -0.021284519 0.002142449 2 6 0.004885158 0.000649153 0.003448867 3 6 0.006078241 0.005338242 0.003983743 4 6 -0.012537308 0.015643020 0.002587507 5 1 -0.001187226 -0.000091191 -0.002540223 6 1 -0.001584193 -0.001139764 -0.002066047 7 6 0.001475658 -0.001577743 -0.002348742 8 1 0.000843240 0.000557208 -0.001285070 9 1 -0.000390766 -0.000164933 -0.000939409 10 6 -0.001080202 0.000520459 -0.003914181 11 1 0.001622567 0.000179363 -0.001097891 12 1 0.000673666 0.000385530 -0.002789801 13 1 -0.001369844 0.000833998 0.001494656 14 1 -0.000024784 -0.000242329 0.001138420 15 1 0.000345553 0.001105794 0.002342112 16 1 0.000707281 -0.000712287 -0.000156389 ------------------------------------------------------------------- Cartesian Forces: Max 0.021284519 RMS 0.004697029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020251282 RMS 0.002840802 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10937 0.00170 0.00786 0.00929 0.01444 Eigenvalues --- 0.01709 0.01885 0.02701 0.02840 0.03042 Eigenvalues --- 0.03179 0.03305 0.03660 0.04064 0.04338 Eigenvalues --- 0.04611 0.04910 0.05153 0.05539 0.06228 Eigenvalues --- 0.06995 0.08007 0.08086 0.08802 0.10258 Eigenvalues --- 0.11522 0.14688 0.15053 0.31197 0.31269 Eigenvalues --- 0.31562 0.31808 0.34034 0.34514 0.38166 Eigenvalues --- 0.38877 0.39231 0.40235 0.45080 0.47882 Eigenvalues --- 0.59179 0.92970 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 R2 1 0.63714 0.54507 0.17615 0.17149 0.15601 D3 D42 D25 R1 R7 1 -0.15445 -0.14524 0.11547 -0.10596 -0.10128 RFO step: Lambda0=5.009705405D-04 Lambda=-2.98106865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03273571 RMS(Int)= 0.00068720 Iteration 2 RMS(Cart)= 0.00071403 RMS(Int)= 0.00025784 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59850 0.00541 0.00000 0.01369 0.01361 2.61210 R2 2.61094 0.02025 0.00000 0.02920 0.02923 2.64017 R3 2.08362 0.00112 0.00000 -0.00178 -0.00178 2.08185 R4 4.05041 0.00498 0.00000 -0.03966 -0.03971 4.01070 R5 2.07509 -0.00001 0.00000 0.00176 0.00176 2.07685 R6 2.08145 -0.00001 0.00000 -0.00110 -0.00110 2.08035 R7 2.59519 0.00849 0.00000 0.01649 0.01660 2.61179 R8 3.98146 0.00855 0.00000 0.01972 0.01975 4.00121 R9 2.07340 0.00096 0.00000 0.00301 0.00301 2.07641 R10 2.08006 0.00131 0.00000 0.00034 0.00034 2.08040 R11 2.08194 0.00155 0.00000 -0.00037 -0.00037 2.08156 R12 2.07770 0.00038 0.00000 0.00179 0.00179 2.07949 R13 2.07573 0.00079 0.00000 0.00233 0.00233 2.07806 R14 2.59905 0.00393 0.00000 0.01321 0.01318 2.61223 R15 2.07706 0.00087 0.00000 0.00231 0.00231 2.07937 R16 2.07724 0.00096 0.00000 0.00087 0.00087 2.07811 A1 2.13587 -0.00147 0.00000 -0.01673 -0.01719 2.11868 A2 2.07198 0.00139 0.00000 0.01451 0.01429 2.08627 A3 2.06859 -0.00007 0.00000 -0.00242 -0.00258 2.06601 A4 1.75710 -0.00100 0.00000 -0.01222 -0.01273 1.74436 A5 2.10436 -0.00105 0.00000 -0.01286 -0.01284 2.09152 A6 2.10520 0.00150 0.00000 0.01020 0.01014 2.11534 A7 1.76525 0.00065 0.00000 0.00731 0.00743 1.77269 A8 1.50445 0.00078 0.00000 0.04054 0.04057 1.54501 A9 2.01431 -0.00052 0.00000 -0.00903 -0.00948 2.00482 A10 1.75699 -0.00230 0.00000 -0.02408 -0.02409 1.73290 A11 2.11214 -0.00101 0.00000 -0.01678 -0.01684 2.09530 A12 2.10716 0.00079 0.00000 0.00589 0.00605 2.11321 A13 1.75263 0.00186 0.00000 0.02022 0.02012 1.77275 A14 1.50354 0.00232 0.00000 0.05011 0.04990 1.55344 A15 2.00909 -0.00032 0.00000 -0.00353 -0.00458 2.00452 A16 2.12997 -0.00147 0.00000 -0.01399 -0.01418 2.11579 A17 2.07549 -0.00074 0.00000 -0.00839 -0.00859 2.06689 A18 2.07001 0.00207 0.00000 0.01803 0.01779 2.08780 A19 1.55764 -0.00002 0.00000 0.02118 0.02142 1.57906 A20 1.54082 -0.00082 0.00000 0.03032 0.03061 1.57142 A21 1.92782 0.00227 0.00000 -0.00465 -0.00509 1.92273 A22 2.01266 0.00030 0.00000 0.00074 -0.00001 2.01265 A23 2.10361 -0.00126 0.00000 -0.01143 -0.01158 2.09202 A24 2.10454 0.00041 0.00000 -0.00607 -0.00631 2.09822 A25 1.91868 0.00106 0.00000 -0.00159 -0.00197 1.91671 A26 1.54628 0.00027 0.00000 0.01859 0.01888 1.56515 A27 1.56088 0.00087 0.00000 0.03272 0.03288 1.59376 A28 2.11099 -0.00128 0.00000 -0.01529 -0.01554 2.09546 A29 2.09632 0.00017 0.00000 -0.00199 -0.00230 2.09403 A30 2.01401 0.00031 0.00000 -0.00065 -0.00143 2.01258 D1 -0.99168 -0.00023 0.00000 -0.03806 -0.03780 -1.02948 D2 -2.90910 0.00011 0.00000 -0.03325 -0.03305 -2.94214 D3 0.61228 0.00041 0.00000 0.00462 0.00469 0.61697 D4 2.02348 -0.00158 0.00000 -0.08141 -0.08142 1.94206 D5 0.10606 -0.00124 0.00000 -0.07660 -0.07666 0.02940 D6 -2.65575 -0.00094 0.00000 -0.03873 -0.03892 -2.69467 D7 0.01295 -0.00037 0.00000 -0.00741 -0.00756 0.00539 D8 3.01941 -0.00133 0.00000 -0.04387 -0.04371 2.97570 D9 -3.00244 0.00088 0.00000 0.03468 0.03438 -2.96806 D10 0.00403 -0.00008 0.00000 -0.00178 -0.00177 0.00225 D11 2.93932 0.00116 0.00000 0.04913 0.04896 2.98828 D12 -1.33051 0.00149 0.00000 0.04817 0.04828 -1.28224 D13 0.80131 0.00203 0.00000 0.05344 0.05342 0.85474 D14 -1.17310 -0.00011 0.00000 0.03338 0.03309 -1.14000 D15 0.84026 0.00022 0.00000 0.03242 0.03241 0.87267 D16 2.97208 0.00076 0.00000 0.03769 0.03756 3.00964 D17 0.83692 -0.00048 0.00000 0.03188 0.03185 0.86877 D18 2.85027 -0.00015 0.00000 0.03091 0.03117 2.88145 D19 -1.30109 0.00040 0.00000 0.03618 0.03632 -1.26477 D20 1.01972 -0.00001 0.00000 0.02317 0.02274 1.04246 D21 -1.98716 0.00115 0.00000 0.06147 0.06132 -1.92584 D22 2.92468 0.00026 0.00000 0.02441 0.02427 2.94895 D23 -0.08220 0.00143 0.00000 0.06271 0.06285 -0.01935 D24 -0.58350 -0.00153 0.00000 -0.02280 -0.02295 -0.60645 D25 2.69280 -0.00036 0.00000 0.01550 0.01564 2.70844 D26 -0.93070 -0.00169 0.00000 -0.01138 -0.01142 -0.94212 D27 -3.06997 -0.00064 0.00000 -0.00221 -0.00206 -3.07203 D28 1.19877 -0.00091 0.00000 -0.00009 -0.00019 1.19859 D29 -3.10530 -0.00045 0.00000 0.00801 0.00828 -3.09701 D30 1.03862 0.00060 0.00000 0.01718 0.01765 1.05626 D31 -0.97582 0.00032 0.00000 0.01930 0.01952 -0.95630 D32 1.17353 -0.00055 0.00000 0.00279 0.00235 1.17588 D33 -0.96574 0.00051 0.00000 0.01196 0.01172 -0.95402 D34 -2.98018 0.00023 0.00000 0.01408 0.01359 -2.96659 D35 0.07274 0.00049 0.00000 -0.02224 -0.02227 0.05047 D36 1.83170 0.00094 0.00000 -0.00725 -0.00738 1.82432 D37 -1.69748 -0.00140 0.00000 -0.06125 -0.06117 -1.75866 D38 -1.70315 -0.00040 0.00000 -0.04011 -0.04002 -1.74317 D39 0.05581 0.00005 0.00000 -0.02512 -0.02514 0.03068 D40 2.80981 -0.00228 0.00000 -0.07913 -0.07892 2.73089 D41 1.82785 0.00117 0.00000 0.00989 0.00977 1.83762 D42 -2.69637 0.00162 0.00000 0.02488 0.02465 -2.67172 D43 0.05763 -0.00071 0.00000 -0.02912 -0.02913 0.02849 Item Value Threshold Converged? Maximum Force 0.020251 0.000450 NO RMS Force 0.002841 0.000300 NO Maximum Displacement 0.112028 0.001800 NO RMS Displacement 0.032786 0.001200 NO Predicted change in Energy=-1.340748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045088 0.335988 0.339547 2 6 0 0.307429 0.050761 0.337603 3 6 0 -0.635854 2.722773 0.341759 4 6 0 -1.511065 1.653098 0.344736 5 1 0 -1.771509 -0.475700 0.174797 6 1 0 -2.586763 1.829319 0.186127 7 6 0 0.887165 1.035735 -1.450748 8 1 0 1.947643 0.864246 -1.212210 9 1 0 0.404681 0.245064 -2.043456 10 6 0 0.385415 2.323656 -1.469560 11 1 0 1.051512 3.177593 -1.274899 12 1 0 -0.514900 2.554097 -2.057477 13 1 0 -1.010906 3.740118 0.163763 14 1 0 0.649485 -0.975705 0.144682 15 1 0 0.326695 2.670973 0.873547 16 1 0 1.024282 0.682565 0.884287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382266 0.000000 3 C 2.421614 2.833628 0.000000 4 C 1.397118 2.423727 1.382102 0.000000 5 H 1.101666 2.150732 3.398208 2.151393 0.000000 6 H 2.151822 3.400377 2.151401 1.101516 2.444971 7 C 2.725509 2.122373 2.894609 3.058824 3.463434 8 H 3.412249 2.398746 3.541667 3.874149 4.189431 9 H 2.790842 2.390952 3.593188 3.369881 3.189976 10 C 3.044672 2.904818 2.117347 2.708865 3.897771 11 H 3.882896 3.595956 2.380682 3.393243 4.839175 12 H 3.308599 3.560804 2.408197 2.752230 3.967591 13 H 3.408836 3.921681 1.098789 2.153732 4.283895 14 H 2.151764 1.099024 3.920418 3.408607 2.472270 15 H 2.760272 2.674532 1.100901 2.166350 3.846071 16 H 2.167752 1.100872 2.685672 2.767857 3.108279 6 7 8 9 10 6 H 0.000000 7 C 3.921392 0.000000 8 H 4.842268 1.100420 0.000000 9 H 4.053350 1.099661 1.858786 0.000000 10 C 3.437952 1.382333 2.153292 2.156449 0.000000 11 H 4.146021 2.155339 2.481644 3.099805 1.100357 12 H 3.138739 2.153910 3.103899 2.485449 1.099689 13 H 2.476889 3.677363 4.349363 4.369336 2.573678 14 H 4.282894 2.578329 2.629029 2.517569 3.682566 15 H 3.109529 2.896632 3.200331 3.794736 2.369436 16 H 3.852547 2.365569 2.298022 3.024399 2.939714 11 12 13 14 15 11 H 0.000000 12 H 1.858714 0.000000 13 H 2.576771 2.566432 0.000000 14 H 4.407575 4.320277 4.999624 0.000000 15 H 2.323326 3.051695 1.853656 3.732787 0.000000 16 H 3.299695 3.811257 3.742963 1.854009 2.107251 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 1.258898 0.694460 -0.289072 2 6 0 0.386264 1.421728 0.498488 3 6 0 0.377852 -1.411819 0.518121 4 6 0 1.257563 -0.702611 -0.277704 5 1 0 1.857631 1.211202 -1.055990 6 1 0 1.856645 -1.233672 -1.034283 7 6 0 -1.466048 0.688946 -0.233932 8 1 0 -2.001995 1.210525 0.573310 9 1 0 -1.330179 1.267981 -1.158870 10 6 0 -1.451272 -0.692848 -0.269626 11 1 0 -1.998433 -1.269752 0.491021 12 1 0 -1.276490 -1.216113 -1.220920 13 1 0 0.265061 -2.496364 0.382560 14 1 0 0.275085 2.503037 0.336428 15 1 0 0.077269 -1.035570 1.508106 16 1 0 0.095868 1.071588 1.500980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774813 3.8511640 2.4464376 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 142.1542376352 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) = 0.111714344080 A.U. after 13 cycles Convg = 0.4204D-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 0.000534449 -0.000294673 0.000312248 2 6 -0.000436878 0.000502075 0.000349925 3 6 0.000077945 -0.000472811 0.000077458 4 6 0.000294287 0.000168555 0.000305912 5 1 -0.000157878 -0.000055079 -0.000476037 6 1 -0.000191287 -0.000025027 -0.000344270 7 6 -0.000053504 -0.000690918 0.000211985 8 1 -0.000076645 -0.000091698 -0.000314062 9 1 -0.000085314 0.000219897 -0.000080174 10 6 -0.000244074 0.000411769 0.000220868 11 1 0.000038521 -0.000060291 -0.000037667 12 1 0.000165926 0.000099446 -0.000177091 13 1 -0.000047583 0.000000896 0.000121584 14 1 0.000189793 0.000128955 0.000181869 15 1 0.000062925 0.000119356 -0.000151527 16 1 -0.000070684 0.000039547 -0.000201020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690918 RMS 0.000255529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499082 RMS 0.000127940 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 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 --- -0.10972 0.00169 0.00756 0.00926 0.01424 Eigenvalues --- 0.01714 0.01910 0.02658 0.02835 0.03059 Eigenvalues --- 0.03208 0.03320 0.03658 0.04079 0.04350 Eigenvalues --- 0.04614 0.04934 0.05113 0.05567 0.06103 Eigenvalues --- 0.07005 0.08051 0.08116 0.08924 0.10345 Eigenvalues --- 0.11502 0.14772 0.15195 0.31223 0.31274 Eigenvalues --- 0.31568 0.31808 0.34040 0.34515 0.38164 Eigenvalues --- 0.38877 0.39229 0.40237 0.45077 0.47896 Eigenvalues --- 0.59345 0.93012 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 R2 1 0.63690 0.54716 0.17488 0.17085 0.15577 D3 D42 D25 R1 R7 1 -0.15314 -0.14514 0.11434 -0.10445 -0.10153 RFO step: Lambda0=3.932867088D-10 Lambda=-1.36771739D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02383797 RMS(Int)= 0.00029744 Iteration 2 RMS(Cart)= 0.00037792 RMS(Int)= 0.00009873 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61210 -0.00050 0.00000 -0.00323 -0.00321 2.60890 R2 2.64017 -0.00008 0.00000 0.00050 0.00055 2.64072 R3 2.08185 0.00022 0.00000 0.00132 0.00132 2.08317 R4 4.01070 -0.00003 0.00000 0.00024 0.00018 4.01088 R5 2.07685 -0.00009 0.00000 -0.00060 -0.00060 2.07625 R6 2.08035 -0.00012 0.00000 -0.00071 -0.00071 2.07964 R7 2.61179 -0.00020 0.00000 -0.00171 -0.00168 2.61011 R8 4.00121 -0.00007 0.00000 -0.00369 -0.00366 3.99754 R9 2.07641 0.00000 0.00000 0.00027 0.00027 2.07668 R10 2.08040 -0.00002 0.00000 -0.00025 -0.00025 2.08015 R11 2.08156 0.00023 0.00000 0.00159 0.00159 2.08316 R12 2.07949 -0.00013 0.00000 -0.00103 -0.00103 2.07846 R13 2.07806 -0.00008 0.00000 -0.00036 -0.00036 2.07769 R14 2.61223 0.00025 0.00000 0.00182 0.00177 2.61400 R15 2.07937 -0.00003 0.00000 -0.00040 -0.00040 2.07897 R16 2.07811 -0.00002 0.00000 -0.00008 -0.00008 2.07803 A1 2.11868 -0.00006 0.00000 -0.00501 -0.00514 2.11355 A2 2.08627 0.00008 0.00000 0.00207 0.00209 2.08837 A3 2.06601 -0.00003 0.00000 0.00110 0.00111 2.06712 A4 1.74436 -0.00006 0.00000 -0.01320 -0.01348 1.73089 A5 2.09152 -0.00002 0.00000 0.00501 0.00502 2.09654 A6 2.11534 0.00013 0.00000 0.00296 0.00294 2.11829 A7 1.77269 -0.00010 0.00000 0.00005 0.00025 1.77294 A8 1.54501 0.00008 0.00000 0.00280 0.00286 1.54787 A9 2.00482 -0.00008 0.00000 -0.00369 -0.00372 2.00110 A10 1.73290 -0.00007 0.00000 0.00043 0.00031 1.73321 A11 2.09530 -0.00003 0.00000 -0.00041 -0.00037 2.09493 A12 2.11321 0.00009 0.00000 0.00445 0.00443 2.11765 A13 1.77275 -0.00004 0.00000 0.00155 0.00164 1.77439 A14 1.55344 0.00009 0.00000 -0.00252 -0.00252 1.55092 A15 2.00452 -0.00005 0.00000 -0.00381 -0.00381 2.00070 A16 2.11579 -0.00002 0.00000 -0.00187 -0.00197 2.11382 A17 2.06689 -0.00002 0.00000 0.00119 0.00121 2.06811 A18 2.08780 0.00003 0.00000 -0.00045 -0.00041 2.08739 A19 1.57906 0.00008 0.00000 -0.00578 -0.00555 1.57351 A20 1.57142 0.00014 0.00000 0.01485 0.01504 1.58646 A21 1.92273 -0.00008 0.00000 -0.00500 -0.00548 1.91725 A22 2.01265 0.00001 0.00000 -0.00025 -0.00026 2.01239 A23 2.09202 -0.00004 0.00000 0.00302 0.00303 2.09506 A24 2.09822 -0.00002 0.00000 -0.00432 -0.00428 2.09395 A25 1.91671 -0.00014 0.00000 0.00189 0.00148 1.91819 A26 1.56515 0.00011 0.00000 0.01151 0.01165 1.57680 A27 1.59376 0.00013 0.00000 -0.00577 -0.00558 1.58819 A28 2.09546 -0.00003 0.00000 -0.00120 -0.00119 2.09426 A29 2.09403 0.00002 0.00000 -0.00074 -0.00073 2.09329 A30 2.01258 -0.00002 0.00000 -0.00132 -0.00133 2.01125 D1 -1.02948 -0.00023 0.00000 -0.01691 -0.01675 -1.04623 D2 -2.94214 -0.00006 0.00000 -0.01006 -0.00993 -2.95208 D3 0.61697 -0.00014 0.00000 -0.02112 -0.02110 0.59587 D4 1.94206 -0.00031 0.00000 -0.02954 -0.02945 1.91260 D5 0.02940 -0.00014 0.00000 -0.02269 -0.02263 0.00676 D6 -2.69467 -0.00023 0.00000 -0.03374 -0.03381 -2.72848 D7 0.00539 0.00002 0.00000 -0.00286 -0.00286 0.00253 D8 2.97570 -0.00002 0.00000 -0.01044 -0.01049 2.96521 D9 -2.96806 0.00009 0.00000 0.00952 0.00959 -2.95847 D10 0.00225 0.00005 0.00000 0.00194 0.00195 0.00421 D11 2.98828 0.00021 0.00000 0.05078 0.05080 3.03907 D12 -1.28224 0.00022 0.00000 0.05064 0.05062 -1.23162 D13 0.85474 0.00023 0.00000 0.05123 0.05119 0.90593 D14 -1.14000 0.00013 0.00000 0.05143 0.05147 -1.08853 D15 0.87267 0.00014 0.00000 0.05129 0.05129 0.92396 D16 3.00964 0.00016 0.00000 0.05188 0.05187 3.06151 D17 0.86877 0.00006 0.00000 0.04826 0.04829 0.91706 D18 2.88145 0.00007 0.00000 0.04812 0.04811 2.92956 D19 -1.26477 0.00009 0.00000 0.04870 0.04869 -1.21608 D20 1.04246 0.00021 0.00000 0.00473 0.00462 1.04708 D21 -1.92584 0.00026 0.00000 0.01225 0.01219 -1.91365 D22 2.94895 0.00011 0.00000 0.00675 0.00668 2.95563 D23 -0.01935 0.00016 0.00000 0.01426 0.01425 -0.00509 D24 -0.60645 0.00014 0.00000 0.00651 0.00649 -0.59996 D25 2.70844 0.00018 0.00000 0.01403 0.01406 2.72250 D26 -0.94212 -0.00005 0.00000 0.03211 0.03217 -0.90995 D27 -3.07203 -0.00003 0.00000 0.02815 0.02816 -3.04387 D28 1.19859 -0.00001 0.00000 0.02924 0.02929 1.22787 D29 -3.09701 0.00002 0.00000 0.03189 0.03192 -3.06510 D30 1.05626 0.00004 0.00000 0.02793 0.02790 1.08417 D31 -0.95630 0.00005 0.00000 0.02902 0.02903 -0.92727 D32 1.17588 0.00006 0.00000 0.03622 0.03625 1.21213 D33 -0.95402 0.00008 0.00000 0.03226 0.03223 -0.92179 D34 -2.96659 0.00009 0.00000 0.03335 0.03336 -2.93323 D35 0.05047 -0.00005 0.00000 -0.04790 -0.04786 0.00262 D36 1.82432 -0.00003 0.00000 -0.03280 -0.03282 1.79150 D37 -1.75866 -0.00013 0.00000 -0.04153 -0.04145 -1.80011 D38 -1.74317 -0.00009 0.00000 -0.03879 -0.03871 -1.78188 D39 0.03068 -0.00006 0.00000 -0.02369 -0.02368 0.00700 D40 2.73089 -0.00016 0.00000 -0.03242 -0.03231 2.69858 D41 1.83762 0.00006 0.00000 -0.03472 -0.03476 1.80286 D42 -2.67172 0.00009 0.00000 -0.01962 -0.01973 -2.69145 D43 0.02849 -0.00001 0.00000 -0.02835 -0.02836 0.00013 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.099232 0.001800 NO RMS Displacement 0.023911 0.001200 NO Predicted change in Energy=-7.175409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037795 0.331743 0.340718 2 6 0 0.316143 0.062077 0.350967 3 6 0 -0.641701 2.718858 0.342885 4 6 0 -1.511913 1.646264 0.338200 5 1 0 -1.755337 -0.485451 0.160334 6 1 0 -2.586215 1.817501 0.160025 7 6 0 0.866967 1.026783 -1.457570 8 1 0 1.927374 0.826862 -1.244744 9 1 0 0.352170 0.254255 -2.046652 10 6 0 0.394215 2.326759 -1.459362 11 1 0 1.080498 3.161800 -1.254320 12 1 0 -0.496320 2.586027 -2.050084 13 1 0 -1.020335 3.735044 0.164965 14 1 0 0.675995 -0.960801 0.173823 15 1 0 0.318711 2.674417 0.878909 16 1 0 1.025766 0.712441 0.884403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380570 0.000000 3 C 2.419755 2.824185 0.000000 4 C 1.397411 2.419008 1.381213 0.000000 5 H 1.102366 2.151083 3.397220 2.152928 0.000000 6 H 2.153539 3.397301 2.151050 1.102358 2.448253 7 C 2.710173 2.122468 2.894967 3.044276 3.432338 8 H 3.398685 2.393168 3.563757 3.873735 4.154368 9 H 2.763610 2.405578 3.573784 3.331668 3.139990 10 C 3.044837 2.900374 2.115410 2.706960 3.892623 11 H 3.878213 3.573440 2.390237 3.399054 4.831733 12 H 3.330304 3.577075 2.401058 2.760161 3.988113 13 H 3.407881 3.912986 1.098932 2.152827 4.284020 14 H 2.153045 1.098705 3.912135 3.407455 2.477401 15 H 2.760051 2.665155 1.100768 2.168098 3.847439 16 H 2.167674 1.100497 2.664470 2.758655 3.113480 6 7 8 9 10 6 H 0.000000 7 C 3.894395 0.000000 8 H 4.829827 1.099876 0.000000 9 H 3.993403 1.099469 1.858010 0.000000 10 C 3.429974 1.383269 2.155534 2.154518 0.000000 11 H 4.153588 2.155274 2.483794 3.100334 1.100145 12 H 3.137336 2.154266 3.101214 2.481351 1.099648 13 H 2.475677 3.678207 4.374219 4.346367 2.573453 14 H 4.284993 2.578450 2.602694 2.551810 3.681677 15 H 3.112828 2.911086 3.242092 3.797000 2.365181 16 H 3.846075 2.368305 2.315006 3.042162 2.915152 11 12 13 14 15 11 H 0.000000 12 H 1.857716 0.000000 13 H 2.599322 2.549760 0.000000 14 H 4.381673 4.347421 4.992852 0.000000 15 H 2.317009 3.041561 1.851402 3.720162 0.000000 16 H 3.252152 3.799774 3.720248 1.851217 2.085499 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 1.264830 0.679425 -0.288654 2 6 0 0.408864 1.407300 0.513526 3 6 0 0.360658 -1.416473 0.514401 4 6 0 1.242112 -0.717801 -0.287250 5 1 0 1.854941 1.194065 -1.064621 6 1 0 1.818079 -1.253905 -1.059292 7 6 0 -1.444891 0.712720 -0.251995 8 1 0 -1.980333 1.270509 0.530246 9 1 0 -1.281791 1.260178 -1.191421 10 6 0 -1.464210 -0.670414 -0.252546 11 1 0 -2.020870 -1.212950 0.525981 12 1 0 -1.316238 -1.220934 -1.192896 13 1 0 0.232934 -2.499370 0.377755 14 1 0 0.312173 2.492852 0.374315 15 1 0 0.070721 -1.042089 1.508113 16 1 0 0.106202 1.043107 1.506932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796237 3.8619610 2.4587663 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 142.2396797834 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) = 0.111665822292 A.U. after 13 cycles Convg = 0.5176D-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 -0.001038744 -0.000449605 -0.000250074 2 6 0.001197006 -0.000518403 -0.000294227 3 6 0.000303565 0.000941080 0.000191885 4 6 -0.001018643 0.000053983 -0.000053116 5 1 0.000136602 0.000268808 0.000290762 6 1 0.000312612 -0.000206291 0.000150867 7 6 -0.000190735 0.000682218 -0.000190673 8 1 0.000136562 -0.000011448 0.000050948 9 1 -0.000056095 -0.000133351 0.000110155 10 6 0.000425174 -0.000568121 -0.000582579 11 1 0.000025296 0.000032002 0.000175228 12 1 -0.000066476 0.000040130 -0.000012509 13 1 -0.000088937 0.000014018 -0.000072841 14 1 -0.000092548 -0.000177346 -0.000010992 15 1 -0.000023889 -0.000014096 0.000212139 16 1 0.000039249 0.000046423 0.000285026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197006 RMS 0.000386938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001132365 RMS 0.000204507 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10898 0.00066 0.00883 0.00949 0.01493 Eigenvalues --- 0.01714 0.01891 0.02646 0.02828 0.03054 Eigenvalues --- 0.03213 0.03319 0.03669 0.04099 0.04350 Eigenvalues --- 0.04614 0.04904 0.05108 0.05527 0.06053 Eigenvalues --- 0.07002 0.08049 0.08106 0.08690 0.10364 Eigenvalues --- 0.11488 0.14792 0.15203 0.31243 0.31277 Eigenvalues --- 0.31569 0.31809 0.34041 0.34516 0.38191 Eigenvalues --- 0.38877 0.39250 0.40237 0.45162 0.47894 Eigenvalues --- 0.59707 0.93040 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 D3 1 0.63461 0.55389 0.17461 0.16737 -0.15351 R2 D42 D25 R1 R7 1 0.15310 -0.14497 0.11842 -0.10379 -0.10377 RFO step: Lambda0=5.081707289D-07 Lambda=-5.78631555D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02095052 RMS(Int)= 0.00022551 Iteration 2 RMS(Cart)= 0.00026939 RMS(Int)= 0.00006958 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60890 0.00113 0.00000 0.00621 0.00621 2.61511 R2 2.64072 0.00055 0.00000 0.00068 0.00071 2.64143 R3 2.08317 -0.00034 0.00000 -0.00208 -0.00208 2.08109 R4 4.01088 0.00020 0.00000 -0.01439 -0.01439 3.99649 R5 2.07625 0.00014 0.00000 0.00067 0.00067 2.07692 R6 2.07964 0.00019 0.00000 0.00114 0.00114 2.08078 R7 2.61011 0.00085 0.00000 0.00312 0.00314 2.61326 R8 3.99754 0.00052 0.00000 0.02169 0.02167 4.01921 R9 2.07668 0.00006 0.00000 -0.00022 -0.00022 2.07646 R10 2.08015 0.00008 0.00000 -0.00024 -0.00024 2.07991 R11 2.08316 -0.00036 0.00000 -0.00244 -0.00244 2.08071 R12 2.07846 0.00014 0.00000 0.00132 0.00132 2.07978 R13 2.07769 0.00006 0.00000 0.00051 0.00051 2.07820 R14 2.61400 -0.00023 0.00000 -0.00095 -0.00098 2.61302 R15 2.07897 0.00007 0.00000 -0.00005 -0.00005 2.07892 R16 2.07803 0.00007 0.00000 -0.00045 -0.00045 2.07759 A1 2.11355 0.00005 0.00000 0.00345 0.00340 2.11695 A2 2.08837 0.00006 0.00000 0.00078 0.00079 2.08916 A3 2.06712 -0.00012 0.00000 -0.00273 -0.00274 2.06438 A4 1.73089 -0.00015 0.00000 0.00045 0.00038 1.73126 A5 2.09654 0.00000 0.00000 -0.00408 -0.00408 2.09246 A6 2.11829 -0.00009 0.00000 -0.00511 -0.00515 2.11313 A7 1.77294 0.00021 0.00000 0.00275 0.00284 1.77578 A8 1.54787 0.00008 0.00000 0.01020 0.01019 1.55806 A9 2.00110 0.00004 0.00000 0.00420 0.00414 2.00524 A10 1.73321 -0.00014 0.00000 0.00377 0.00358 1.73679 A11 2.09493 0.00000 0.00000 -0.00223 -0.00222 2.09271 A12 2.11765 -0.00006 0.00000 -0.00286 -0.00284 2.11481 A13 1.77439 0.00014 0.00000 -0.00150 -0.00137 1.77302 A14 1.55092 0.00007 0.00000 -0.00186 -0.00184 1.54908 A15 2.00070 0.00003 0.00000 0.00491 0.00489 2.00560 A16 2.11382 0.00001 0.00000 0.00385 0.00383 2.11766 A17 2.06811 -0.00019 0.00000 -0.00564 -0.00564 2.06246 A18 2.08739 0.00017 0.00000 0.00257 0.00257 2.08996 A19 1.57351 -0.00014 0.00000 -0.00561 -0.00551 1.56800 A20 1.58646 -0.00017 0.00000 0.00354 0.00369 1.59015 A21 1.91725 0.00027 0.00000 0.00234 0.00204 1.91929 A22 2.01239 0.00000 0.00000 -0.00117 -0.00118 2.01121 A23 2.09506 0.00001 0.00000 0.00028 0.00031 2.09536 A24 2.09395 0.00000 0.00000 0.00061 0.00062 2.09457 A25 1.91819 0.00019 0.00000 0.00313 0.00281 1.92101 A26 1.57680 -0.00011 0.00000 -0.00142 -0.00126 1.57554 A27 1.58819 -0.00012 0.00000 -0.01144 -0.01133 1.57686 A28 2.09426 0.00000 0.00000 -0.00185 -0.00185 2.09241 A29 2.09329 0.00000 0.00000 0.00393 0.00397 2.09726 A30 2.01125 0.00002 0.00000 0.00205 0.00200 2.01324 D1 -1.04623 0.00018 0.00000 0.00274 0.00286 -1.04337 D2 -2.95208 0.00003 0.00000 0.00062 0.00068 -2.95139 D3 0.59587 0.00016 0.00000 0.01410 0.01412 0.60999 D4 1.91260 0.00017 0.00000 0.01208 0.01216 1.92477 D5 0.00676 0.00002 0.00000 0.00996 0.00999 0.01675 D6 -2.72848 0.00015 0.00000 0.02344 0.02342 -2.70506 D7 0.00253 -0.00002 0.00000 -0.01064 -0.01061 -0.00808 D8 2.96521 -0.00006 0.00000 -0.00538 -0.00543 2.95978 D9 -2.95847 -0.00003 0.00000 -0.02022 -0.02014 -2.97861 D10 0.00421 -0.00006 0.00000 -0.01496 -0.01495 -0.01075 D11 3.03907 -0.00007 0.00000 0.02606 0.02606 3.06513 D12 -1.23162 -0.00007 0.00000 0.02482 0.02480 -1.20682 D13 0.90593 -0.00009 0.00000 0.02762 0.02762 0.93355 D14 -1.08853 -0.00006 0.00000 0.02275 0.02275 -1.06578 D15 0.92396 -0.00006 0.00000 0.02151 0.02149 0.94545 D16 3.06151 -0.00008 0.00000 0.02431 0.02431 3.08582 D17 0.91706 0.00002 0.00000 0.02943 0.02945 0.94651 D18 2.92956 0.00001 0.00000 0.02819 0.02819 2.95774 D19 -1.21608 0.00000 0.00000 0.03099 0.03100 -1.18508 D20 1.04708 -0.00020 0.00000 -0.01140 -0.01150 1.03558 D21 -1.91365 -0.00013 0.00000 -0.01589 -0.01594 -1.92959 D22 2.95563 -0.00012 0.00000 -0.01153 -0.01161 2.94402 D23 -0.00509 -0.00005 0.00000 -0.01602 -0.01605 -0.02115 D24 -0.59996 -0.00018 0.00000 -0.01092 -0.01094 -0.61090 D25 2.72250 -0.00011 0.00000 -0.01542 -0.01538 2.70711 D26 -0.90995 0.00004 0.00000 0.04129 0.04126 -0.86869 D27 -3.04387 0.00004 0.00000 0.04318 0.04317 -3.00070 D28 1.22787 0.00003 0.00000 0.04134 0.04132 1.26919 D29 -3.06510 0.00004 0.00000 0.04285 0.04283 -3.02227 D30 1.08417 0.00004 0.00000 0.04474 0.04474 1.12890 D31 -0.92727 0.00003 0.00000 0.04289 0.04289 -0.88439 D32 1.21213 -0.00002 0.00000 0.03834 0.03832 1.25045 D33 -0.92179 -0.00002 0.00000 0.04023 0.04023 -0.88156 D34 -2.93323 -0.00003 0.00000 0.03839 0.03838 -2.89486 D35 0.00262 -0.00003 0.00000 -0.04098 -0.04103 -0.03841 D36 1.79150 -0.00004 0.00000 -0.04159 -0.04166 1.74984 D37 -1.80011 0.00000 0.00000 -0.03067 -0.03066 -1.83076 D38 -1.78188 -0.00004 0.00000 -0.03564 -0.03563 -1.81750 D39 0.00700 -0.00006 0.00000 -0.03625 -0.03625 -0.02925 D40 2.69858 -0.00001 0.00000 -0.02533 -0.02525 2.67333 D41 1.80286 -0.00006 0.00000 -0.03462 -0.03468 1.76818 D42 -2.69145 -0.00008 0.00000 -0.03523 -0.03531 -2.72675 D43 0.00013 -0.00004 0.00000 -0.02431 -0.02430 -0.02417 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.062002 0.001800 NO RMS Displacement 0.020930 0.001200 NO Predicted change in Energy=-2.960870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031752 0.330612 0.344660 2 6 0 0.326483 0.065546 0.345215 3 6 0 -0.656270 2.725494 0.339346 4 6 0 -1.515542 1.641985 0.337062 5 1 0 -1.747887 -0.490659 0.185115 6 1 0 -2.591231 1.798186 0.161443 7 6 0 0.857995 1.021124 -1.465025 8 1 0 1.917583 0.798108 -1.268042 9 1 0 0.319620 0.260760 -2.049336 10 6 0 0.412590 2.330146 -1.456436 11 1 0 1.113307 3.146096 -1.225180 12 1 0 -0.466141 2.618597 -2.050856 13 1 0 -1.046390 3.734440 0.146403 14 1 0 0.684668 -0.958803 0.171015 15 1 0 0.298423 2.694285 0.886150 16 1 0 1.032764 0.718662 0.880963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383858 0.000000 3 C 2.424144 2.835694 0.000000 4 C 1.397787 2.424517 1.382876 0.000000 5 H 1.101268 2.153603 3.399861 2.150638 0.000000 6 H 2.149259 3.398363 2.153050 1.101067 2.439385 7 C 2.706087 2.114853 2.907512 3.044119 3.434977 8 H 3.393808 2.381354 3.594889 3.882632 4.148283 9 H 2.749963 2.402505 3.568344 3.312174 3.135599 10 C 3.054211 2.895130 2.126875 2.721745 3.913987 11 H 3.872031 3.546128 2.399177 3.407902 4.837494 12 H 3.360549 3.589914 2.400134 2.785169 4.038553 13 H 3.409628 3.922384 1.098815 2.152864 4.283113 14 H 2.153797 1.099060 3.924346 3.410659 2.477233 15 H 2.765778 2.683966 1.100639 2.167787 3.850027 16 H 2.168047 1.101099 2.678350 2.764456 3.111058 6 7 8 9 10 6 H 0.000000 7 C 3.891835 0.000000 8 H 4.834561 1.100575 0.000000 9 H 3.965384 1.099737 1.858130 0.000000 10 C 3.453036 1.382750 2.155838 2.154654 0.000000 11 H 4.178898 2.153651 2.482286 3.103923 1.100117 12 H 3.175429 2.156027 3.099857 2.485320 1.099412 13 H 2.477063 3.685847 4.405433 4.330555 2.582587 14 H 4.281658 2.574253 2.584124 2.559404 3.679648 15 H 3.110996 2.939492 3.295104 3.813079 2.373466 16 H 3.849211 2.371853 2.325390 3.050393 2.906017 11 12 13 14 15 11 H 0.000000 12 H 1.858669 0.000000 13 H 2.625202 2.531747 0.000000 14 H 4.356981 4.365645 5.002369 0.000000 15 H 2.307788 3.035835 1.854096 3.742413 0.000000 16 H 3.214772 3.801583 3.735958 1.854477 2.107694 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 1.244722 0.719426 -0.280634 2 6 0 0.356631 1.418463 0.517929 3 6 0 0.409326 -1.416707 0.503919 4 6 0 1.267035 -0.678148 -0.290569 5 1 0 1.834048 1.256085 -1.040557 6 1 0 1.865248 -1.182979 -1.064930 7 6 0 -1.460912 0.672519 -0.264827 8 1 0 -2.017600 1.235319 0.499777 9 1 0 -1.296433 1.205805 -1.212442 10 6 0 -1.454036 -0.709973 -0.239051 11 1 0 -1.983037 -1.245922 0.562930 12 1 0 -1.307048 -1.279098 -1.168136 13 1 0 0.313118 -2.499935 0.346579 14 1 0 0.231784 2.501662 0.379996 15 1 0 0.115987 -1.065770 1.505019 16 1 0 0.067327 1.041353 1.511161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3682741 3.8540002 2.4482070 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 142.1379145120 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) = 0.111701978101 A.U. after 14 cycles Convg = 0.2125D-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 0.001763722 0.000548469 0.000533230 2 6 -0.002365053 0.000779660 0.000375870 3 6 -0.000791816 -0.001631516 -0.000228205 4 6 0.001737982 0.000187155 0.000113662 5 1 -0.000006287 -0.000359185 -0.000420992 6 1 -0.000473307 0.000402792 -0.000204032 7 6 0.000154258 -0.000297671 0.000234631 8 1 -0.000127151 0.000163142 0.000022418 9 1 0.000139658 0.000137429 -0.000315712 10 6 -0.000149762 -0.000019884 0.000564230 11 1 -0.000051731 0.000116868 -0.000230354 12 1 -0.000114546 -0.000121328 0.000132866 13 1 0.000187999 0.000019153 0.000106510 14 1 0.000057906 0.000220777 0.000034555 15 1 0.000060758 -0.000041369 -0.000306898 16 1 -0.000022628 -0.000104493 -0.000411782 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365053 RMS 0.000618599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002118493 RMS 0.000350971 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 19 20 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 --- -0.11064 0.00005 0.00916 0.00947 0.01612 Eigenvalues --- 0.01722 0.01769 0.02651 0.02763 0.03052 Eigenvalues --- 0.03239 0.03322 0.03656 0.04114 0.04354 Eigenvalues --- 0.04615 0.04879 0.05180 0.05459 0.06027 Eigenvalues --- 0.07005 0.08005 0.08106 0.08416 0.10348 Eigenvalues --- 0.11492 0.14801 0.15177 0.31269 0.31304 Eigenvalues --- 0.31569 0.31810 0.34042 0.34516 0.38259 Eigenvalues --- 0.38877 0.39318 0.40237 0.45350 0.47896 Eigenvalues --- 0.60355 0.92959 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D40 R2 1 -0.62562 -0.57245 -0.16998 -0.16338 -0.14999 D3 D42 D25 D6 R7 1 0.14908 0.14503 -0.13054 0.10857 0.10484 RFO step: Lambda0=2.907623926D-09 Lambda=-1.23919093D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06168221 RMS(Int)= 0.00204044 Iteration 2 RMS(Cart)= 0.00254584 RMS(Int)= 0.00066910 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00066910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61511 -0.00212 0.00000 0.00409 0.00440 2.61951 R2 2.64143 -0.00080 0.00000 -0.00158 -0.00111 2.64032 R3 2.08109 0.00033 0.00000 -0.00002 -0.00002 2.08107 R4 3.99649 -0.00006 0.00000 0.01873 0.01857 4.01507 R5 2.07692 -0.00019 0.00000 0.00011 0.00011 2.07703 R6 2.08078 -0.00028 0.00000 -0.00033 -0.00033 2.08044 R7 2.61326 -0.00165 0.00000 0.00338 0.00355 2.61681 R8 4.01921 -0.00064 0.00000 -0.01508 -0.01524 4.00397 R9 2.07646 -0.00007 0.00000 -0.00029 -0.00029 2.07617 R10 2.07991 -0.00010 0.00000 0.00055 0.00055 2.08046 R11 2.08071 0.00055 0.00000 -0.00164 -0.00164 2.07907 R12 2.07978 -0.00015 0.00000 -0.00054 -0.00054 2.07924 R13 2.07820 0.00000 0.00000 -0.00084 -0.00084 2.07736 R14 2.61302 -0.00036 0.00000 -0.00002 -0.00049 2.61253 R15 2.07892 0.00001 0.00000 0.00003 0.00003 2.07895 R16 2.07759 -0.00001 0.00000 -0.00003 -0.00003 2.07755 A1 2.11695 -0.00014 0.00000 0.00577 0.00544 2.12239 A2 2.08916 -0.00019 0.00000 0.00409 0.00425 2.09341 A3 2.06438 0.00033 0.00000 -0.00944 -0.00934 2.05504 A4 1.73126 0.00040 0.00000 0.01019 0.00880 1.74007 A5 2.09246 -0.00003 0.00000 -0.00429 -0.00408 2.08838 A6 2.11313 0.00010 0.00000 -0.00091 -0.00087 2.11226 A7 1.77578 -0.00031 0.00000 -0.00093 0.00001 1.77578 A8 1.55806 -0.00020 0.00000 -0.00576 -0.00564 1.55241 A9 2.00524 -0.00004 0.00000 0.00368 0.00360 2.00884 A10 1.73679 0.00031 0.00000 -0.01569 -0.01697 1.71981 A11 2.09271 -0.00002 0.00000 0.00360 0.00391 2.09662 A12 2.11481 0.00009 0.00000 -0.00677 -0.00680 2.10802 A13 1.77302 -0.00022 0.00000 0.00349 0.00439 1.77740 A14 1.54908 -0.00018 0.00000 0.01632 0.01634 1.56543 A15 2.00560 -0.00004 0.00000 0.00182 0.00168 2.00728 A16 2.11766 -0.00006 0.00000 -0.00214 -0.00263 2.11503 A17 2.06246 0.00040 0.00000 -0.00781 -0.00764 2.05482 A18 2.08996 -0.00034 0.00000 0.00940 0.00965 2.09961 A19 1.56800 0.00030 0.00000 0.01276 0.01410 1.58210 A20 1.59015 0.00030 0.00000 -0.03174 -0.03042 1.55973 A21 1.91929 -0.00049 0.00000 0.01204 0.00884 1.92812 A22 2.01121 0.00004 0.00000 0.00131 0.00125 2.01246 A23 2.09536 -0.00008 0.00000 -0.00380 -0.00369 2.09168 A24 2.09457 0.00001 0.00000 0.00512 0.00536 2.09992 A25 1.92101 -0.00019 0.00000 -0.00598 -0.00917 1.91183 A26 1.57554 0.00005 0.00000 -0.01861 -0.01735 1.55819 A27 1.57686 0.00010 0.00000 0.02960 0.03098 1.60784 A28 2.09241 0.00005 0.00000 0.00345 0.00363 2.09604 A29 2.09726 0.00000 0.00000 -0.00467 -0.00455 2.09271 A30 2.01324 -0.00003 0.00000 -0.00075 -0.00075 2.01249 D1 -1.04337 -0.00021 0.00000 0.01430 0.01518 -1.02819 D2 -2.95139 -0.00009 0.00000 0.01024 0.01086 -2.94053 D3 0.60999 -0.00018 0.00000 0.01357 0.01373 0.62372 D4 1.92477 -0.00022 0.00000 0.01621 0.01666 1.94143 D5 0.01675 -0.00010 0.00000 0.01216 0.01234 0.02909 D6 -2.70506 -0.00019 0.00000 0.01548 0.01521 -2.68985 D7 -0.00808 0.00002 0.00000 0.01976 0.01970 0.01162 D8 2.95978 0.00004 0.00000 0.01711 0.01668 2.97646 D9 -2.97861 0.00008 0.00000 0.01660 0.01698 -2.96163 D10 -0.01075 0.00010 0.00000 0.01395 0.01396 0.00321 D11 3.06513 0.00001 0.00000 -0.11147 -0.11138 2.95375 D12 -1.20682 0.00006 0.00000 -0.11010 -0.11023 -1.31705 D13 0.93355 0.00008 0.00000 -0.11550 -0.11563 0.81792 D14 -1.06578 0.00002 0.00000 -0.11276 -0.11261 -1.17840 D15 0.94545 0.00006 0.00000 -0.11139 -0.11147 0.83399 D16 3.08582 0.00008 0.00000 -0.11680 -0.11686 2.96895 D17 0.94651 -0.00009 0.00000 -0.11036 -0.11018 0.83633 D18 2.95774 -0.00005 0.00000 -0.10898 -0.10903 2.84871 D19 -1.18508 -0.00003 0.00000 -0.11439 -0.11443 -1.29951 D20 1.03558 0.00022 0.00000 0.01614 0.01523 1.05081 D21 -1.92959 0.00014 0.00000 0.02053 0.02006 -1.90953 D22 2.94402 0.00015 0.00000 0.01126 0.01067 2.95469 D23 -0.02115 0.00007 0.00000 0.01565 0.01550 -0.00565 D24 -0.61090 0.00023 0.00000 0.00791 0.00772 -0.60319 D25 2.70711 0.00014 0.00000 0.01230 0.01254 2.71965 D26 -0.86869 -0.00008 0.00000 -0.11478 -0.11442 -0.98311 D27 -3.00070 -0.00011 0.00000 -0.10905 -0.10902 -3.10972 D28 1.26919 -0.00008 0.00000 -0.10837 -0.10807 1.16113 D29 -3.02227 -0.00009 0.00000 -0.11423 -0.11406 -3.13632 D30 1.12890 -0.00013 0.00000 -0.10851 -0.10865 1.02025 D31 -0.88439 -0.00010 0.00000 -0.10783 -0.10770 -0.99209 D32 1.25045 0.00000 0.00000 -0.11988 -0.11979 1.13066 D33 -0.88156 -0.00003 0.00000 -0.11416 -0.11438 -0.99595 D34 -2.89486 0.00000 0.00000 -0.11348 -0.11343 -3.00829 D35 -0.03841 0.00012 0.00000 0.13342 0.13347 0.09506 D36 1.74984 0.00008 0.00000 0.10775 0.10740 1.85724 D37 -1.83076 0.00012 0.00000 0.10247 0.10292 -1.72784 D38 -1.81750 0.00010 0.00000 0.11122 0.11162 -1.70588 D39 -0.02925 0.00006 0.00000 0.08554 0.08556 0.05631 D40 2.67333 0.00010 0.00000 0.08027 0.08108 2.75441 D41 1.76818 0.00016 0.00000 0.10415 0.10376 1.87194 D42 -2.72675 0.00012 0.00000 0.07847 0.07769 -2.64906 D43 -0.02417 0.00016 0.00000 0.07320 0.07321 0.04904 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.225795 0.001800 NO RMS Displacement 0.061620 0.001200 NO Predicted change in Energy=-7.880230D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047341 0.341391 0.333435 2 6 0 0.306318 0.042876 0.335959 3 6 0 -0.622600 2.727303 0.348697 4 6 0 -1.506140 1.661049 0.346456 5 1 0 -1.785851 -0.456433 0.157807 6 1 0 -2.580851 1.831074 0.183600 7 6 0 0.896544 1.042209 -1.443715 8 1 0 1.956908 0.895629 -1.189204 9 1 0 0.439105 0.235453 -2.033914 10 6 0 0.367726 2.319065 -1.479404 11 1 0 1.017019 3.190088 -1.306104 12 1 0 -0.541543 2.519588 -2.063945 13 1 0 -0.990837 3.748951 0.182287 14 1 0 0.636705 -0.985952 0.134921 15 1 0 0.340175 2.660092 0.878411 16 1 0 1.022885 0.662195 0.897211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386186 0.000000 3 C 2.423472 2.840634 0.000000 4 C 1.397198 2.429733 1.384755 0.000000 5 H 1.101257 2.158291 3.394963 2.144192 0.000000 6 H 2.143189 3.399502 2.159915 1.100198 2.421855 7 C 2.725454 2.124682 2.891381 3.059504 3.464974 8 H 3.413374 2.403696 3.517674 3.864819 4.201281 9 H 2.797336 2.381390 3.607406 3.388579 3.198872 10 C 3.033149 2.912104 2.118810 2.697799 3.875789 11 H 3.881333 3.620278 2.375055 3.381604 4.826617 12 H 3.278384 3.551410 2.422924 2.734514 3.916782 13 H 3.411378 3.929532 1.098661 2.156808 4.279942 14 H 2.153430 1.099117 3.926807 3.412205 2.479857 15 H 2.756551 2.673055 1.100931 2.165627 3.840831 16 H 2.169470 1.100922 2.696880 2.774348 3.112403 6 7 8 9 10 6 H 0.000000 7 C 3.919533 0.000000 8 H 4.832278 1.100288 0.000000 9 H 4.072286 1.099291 1.858250 0.000000 10 C 3.420208 1.382492 2.153111 2.157317 0.000000 11 H 4.124416 2.155652 2.482258 3.097348 1.100135 12 H 3.111959 2.153004 3.105588 2.485929 1.099395 13 H 2.491265 3.678660 4.325695 4.393285 2.579046 14 H 4.276760 2.583224 2.652657 2.496942 3.688025 15 H 3.114872 2.884331 3.162624 3.790818 2.382509 16 H 3.855183 2.374934 2.297829 3.019007 2.970311 11 12 13 14 15 11 H 0.000000 12 H 1.858228 0.000000 13 H 2.561078 2.599761 0.000000 14 H 4.434017 4.302567 5.007039 0.000000 15 H 2.347578 3.074838 1.855208 3.732873 0.000000 16 H 3.353338 3.829594 3.754232 1.856505 2.111407 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 1.254042 0.691925 -0.297052 2 6 0 0.387342 1.430370 0.493545 3 6 0 0.376863 -1.409997 0.531015 4 6 0 1.254936 -0.705099 -0.274995 5 1 0 1.847770 1.192723 -1.077727 6 1 0 1.851293 -1.228785 -1.036931 7 6 0 -1.470270 0.684372 -0.218520 8 1 0 -2.000710 1.181399 0.607452 9 1 0 -1.349278 1.287416 -1.129640 10 6 0 -1.442823 -0.696168 -0.286633 11 1 0 -1.994160 -1.296016 0.452627 12 1 0 -1.253273 -1.193817 -1.248447 13 1 0 0.267749 -2.496439 0.409390 14 1 0 0.277066 2.509756 0.317981 15 1 0 0.080065 -1.019885 1.516800 16 1 0 0.112930 1.091229 1.504342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3597350 3.8562641 2.4494382 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 142.1218930422 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) = 0.111892597437 A.U. after 14 cycles Convg = 0.2951D-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 0.004196882 -0.000337508 0.000651608 2 6 -0.005443620 0.001954784 0.000194188 3 6 -0.002261614 -0.003274205 -0.000456636 4 6 0.003363818 0.000707085 0.000247301 5 1 0.000578869 -0.001070899 -0.000475352 6 1 -0.000761327 0.001573511 -0.000193550 7 6 -0.000010579 -0.001169547 0.000926924 8 1 0.000042479 -0.000028801 -0.000483071 9 1 -0.000259089 0.000169044 -0.000375933 10 6 0.000078605 0.000633820 0.001121625 11 1 0.000138261 0.000055348 0.000125973 12 1 -0.000032122 0.000231790 -0.000082421 13 1 0.000016571 -0.000204716 -0.000083794 14 1 0.000335850 0.000461042 0.000184617 15 1 0.000127075 0.000363074 -0.000598870 16 1 -0.000110059 -0.000063822 -0.000702611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005443620 RMS 0.001371254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005086880 RMS 0.000786696 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 21 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 --- -0.11517 0.00163 0.00832 0.00920 0.01373 Eigenvalues --- 0.01716 0.01801 0.02645 0.02778 0.03020 Eigenvalues --- 0.03315 0.03356 0.03591 0.04175 0.04389 Eigenvalues --- 0.04596 0.04680 0.05439 0.05824 0.06951 Eigenvalues --- 0.07534 0.08108 0.08214 0.08711 0.10281 Eigenvalues --- 0.11501 0.14781 0.15221 0.31273 0.31507 Eigenvalues --- 0.31575 0.31821 0.34058 0.34523 0.38398 Eigenvalues --- 0.38878 0.39485 0.40256 0.45793 0.48042 Eigenvalues --- 0.60934 0.93219 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D3 1 0.62116 0.56994 0.17042 0.16755 -0.15669 D42 R2 D25 D6 R14 1 -0.15126 0.14528 0.12027 -0.10869 -0.10192 RFO step: Lambda0=5.410061288D-09 Lambda=-4.42416084D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03376013 RMS(Int)= 0.00060597 Iteration 2 RMS(Cart)= 0.00076226 RMS(Int)= 0.00020712 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61951 -0.00509 0.00000 -0.01028 -0.01016 2.60935 R2 2.64032 -0.00015 0.00000 0.00143 0.00157 2.64189 R3 2.08107 0.00046 0.00000 0.00137 0.00137 2.08244 R4 4.01507 -0.00051 0.00000 -0.00339 -0.00347 4.01160 R5 2.07703 -0.00036 0.00000 -0.00028 -0.00028 2.07675 R6 2.08044 -0.00047 0.00000 -0.00058 -0.00058 2.07986 R7 2.61681 -0.00346 0.00000 -0.00676 -0.00674 2.61007 R8 4.00397 -0.00115 0.00000 -0.00373 -0.00375 4.00023 R9 2.07617 -0.00018 0.00000 0.00056 0.00056 2.07673 R10 2.08046 -0.00020 0.00000 -0.00021 -0.00021 2.08025 R11 2.07907 0.00102 0.00000 0.00363 0.00363 2.08270 R12 2.07924 -0.00007 0.00000 -0.00002 -0.00002 2.07922 R13 2.07736 0.00019 0.00000 0.00062 0.00062 2.07798 R14 2.61253 -0.00003 0.00000 0.00115 0.00101 2.61354 R15 2.07895 0.00015 0.00000 0.00034 0.00034 2.07930 R16 2.07755 0.00011 0.00000 0.00062 0.00062 2.07817 A1 2.12239 -0.00039 0.00000 -0.00771 -0.00782 2.11457 A2 2.09341 -0.00103 0.00000 -0.00721 -0.00718 2.08623 A3 2.05504 0.00141 0.00000 0.01314 0.01313 2.06817 A4 1.74007 0.00104 0.00000 -0.00468 -0.00518 1.73488 A5 2.08838 -0.00018 0.00000 0.00405 0.00409 2.09247 A6 2.11226 0.00030 0.00000 0.00560 0.00562 2.11788 A7 1.77578 -0.00059 0.00000 -0.00204 -0.00170 1.77409 A8 1.55241 -0.00057 0.00000 -0.00175 -0.00168 1.55073 A9 2.00884 -0.00009 0.00000 -0.00626 -0.00631 2.00253 A10 1.71981 0.00074 0.00000 0.01271 0.01240 1.73221 A11 2.09662 -0.00009 0.00000 -0.00255 -0.00245 2.09416 A12 2.10802 0.00019 0.00000 0.00898 0.00897 2.11699 A13 1.77740 -0.00045 0.00000 -0.00233 -0.00210 1.77530 A14 1.56543 -0.00047 0.00000 -0.01271 -0.01275 1.55267 A15 2.00728 -0.00005 0.00000 -0.00569 -0.00574 2.00154 A16 2.11503 -0.00012 0.00000 -0.00126 -0.00144 2.11359 A17 2.05482 0.00157 0.00000 0.01422 0.01428 2.06911 A18 2.09961 -0.00144 0.00000 -0.01355 -0.01345 2.08616 A19 1.58210 0.00052 0.00000 -0.00716 -0.00669 1.57541 A20 1.55973 0.00052 0.00000 0.02146 0.02181 1.58154 A21 1.92812 -0.00083 0.00000 -0.00643 -0.00743 1.92069 A22 2.01246 0.00004 0.00000 -0.00131 -0.00134 2.01112 A23 2.09168 -0.00010 0.00000 0.00126 0.00126 2.09294 A24 2.09992 0.00000 0.00000 -0.00307 -0.00297 2.09695 A25 1.91183 -0.00053 0.00000 0.00433 0.00339 1.91523 A26 1.55819 0.00021 0.00000 0.01410 0.01440 1.57259 A27 1.60784 0.00020 0.00000 -0.01387 -0.01341 1.59443 A28 2.09604 0.00011 0.00000 -0.00209 -0.00204 2.09400 A29 2.09271 0.00002 0.00000 0.00021 0.00022 2.09294 A30 2.01249 -0.00006 0.00000 -0.00008 -0.00007 2.01243 D1 -1.02819 -0.00030 0.00000 -0.01277 -0.01250 -1.04070 D2 -2.94053 -0.00021 0.00000 -0.00874 -0.00855 -2.94908 D3 0.62372 -0.00027 0.00000 -0.01651 -0.01650 0.60722 D4 1.94143 -0.00022 0.00000 -0.02379 -0.02361 1.91782 D5 0.02909 -0.00012 0.00000 -0.01976 -0.01965 0.00944 D6 -2.68985 -0.00018 0.00000 -0.02753 -0.02761 -2.71745 D7 0.01162 -0.00001 0.00000 -0.00881 -0.00887 0.00275 D8 2.97646 -0.00005 0.00000 -0.01388 -0.01408 2.96238 D9 -2.96163 0.00014 0.00000 0.00385 0.00403 -2.95760 D10 0.00321 0.00010 0.00000 -0.00122 -0.00119 0.00202 D11 2.95375 0.00029 0.00000 0.06603 0.06610 3.01985 D12 -1.31705 0.00033 0.00000 0.06493 0.06492 -1.25213 D13 0.81792 0.00037 0.00000 0.06948 0.06948 0.88739 D14 -1.17840 0.00026 0.00000 0.06801 0.06806 -1.11033 D15 0.83399 0.00031 0.00000 0.06690 0.06689 0.90087 D16 2.96895 0.00035 0.00000 0.07145 0.07144 3.04040 D17 0.83633 0.00000 0.00000 0.06105 0.06111 0.89744 D18 2.84871 0.00004 0.00000 0.05994 0.05993 2.90864 D19 -1.29951 0.00009 0.00000 0.06449 0.06449 -1.23502 D20 1.05081 0.00032 0.00000 -0.00171 -0.00195 1.04886 D21 -1.90953 0.00005 0.00000 0.00067 0.00052 -1.90901 D22 2.95469 0.00024 0.00000 0.00302 0.00288 2.95757 D23 -0.00565 -0.00002 0.00000 0.00539 0.00535 -0.00030 D24 -0.60319 0.00038 0.00000 0.00374 0.00369 -0.59950 D25 2.71965 0.00011 0.00000 0.00612 0.00616 2.72581 D26 -0.98311 0.00014 0.00000 0.05757 0.05773 -0.92538 D27 -3.10972 0.00005 0.00000 0.05315 0.05319 -3.05653 D28 1.16113 0.00010 0.00000 0.05279 0.05293 1.21405 D29 -3.13632 0.00012 0.00000 0.05659 0.05667 -3.07966 D30 1.02025 0.00003 0.00000 0.05218 0.05213 1.07239 D31 -0.99209 0.00008 0.00000 0.05181 0.05186 -0.94022 D32 1.13066 0.00032 0.00000 0.06557 0.06560 1.19626 D33 -0.99595 0.00022 0.00000 0.06115 0.06107 -0.93488 D34 -3.00829 0.00028 0.00000 0.06079 0.06080 -2.94749 D35 0.09506 -0.00006 0.00000 -0.07332 -0.07317 0.02188 D36 1.85724 -0.00010 0.00000 -0.05385 -0.05388 1.80336 D37 -1.72784 0.00004 0.00000 -0.05887 -0.05868 -1.78652 D38 -1.70588 -0.00011 0.00000 -0.06057 -0.06038 -1.76626 D39 0.05631 -0.00015 0.00000 -0.04110 -0.04109 0.01521 D40 2.75441 0.00000 0.00000 -0.04613 -0.04589 2.70852 D41 1.87194 0.00003 0.00000 -0.05210 -0.05216 1.81978 D42 -2.64906 -0.00001 0.00000 -0.03263 -0.03287 -2.68193 D43 0.04904 0.00013 0.00000 -0.03766 -0.03766 0.01138 Item Value Threshold Converged? Maximum Force 0.005087 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.126790 0.001800 NO RMS Displacement 0.033822 0.001200 NO Predicted change in Energy=-2.432460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040038 0.332987 0.341310 2 6 0 0.313206 0.058530 0.347558 3 6 0 -0.638006 2.719469 0.344274 4 6 0 -1.511114 1.649258 0.341293 5 1 0 -1.758887 -0.482714 0.161728 6 1 0 -2.584612 1.824528 0.163691 7 6 0 0.872510 1.030605 -1.454864 8 1 0 1.933672 0.842958 -1.232759 9 1 0 0.372011 0.249561 -2.045318 10 6 0 0.388480 2.326130 -1.464751 11 1 0 1.067723 3.168348 -1.264766 12 1 0 -0.505245 2.573226 -2.056007 13 1 0 -1.015470 3.736756 0.170054 14 1 0 0.664959 -0.966527 0.165197 15 1 0 0.323959 2.671145 0.877280 16 1 0 1.025074 0.700320 0.888579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380809 0.000000 3 C 2.420111 2.825847 0.000000 4 C 1.398028 2.420454 1.381188 0.000000 5 H 1.101981 2.149662 3.397598 2.153819 0.000000 6 H 2.154520 3.398515 2.150072 1.102116 2.450549 7 C 2.714912 2.122846 2.893236 3.048044 3.439150 8 H 3.403045 2.395546 3.552725 3.872249 4.163771 9 H 2.774317 2.401210 3.582001 3.346823 3.154046 10 C 3.045512 2.903815 2.116828 2.707104 3.891815 11 H 3.880903 3.583275 2.387470 3.396684 4.832687 12 H 3.324425 3.573609 2.408394 2.759083 3.978534 13 H 3.408163 3.914873 1.098956 2.152356 4.284467 14 H 2.150992 1.098967 3.913612 3.407145 2.471663 15 H 2.759480 2.665798 1.100821 2.167724 3.846698 16 H 2.167746 1.100615 2.671903 2.762653 3.111000 6 7 8 9 10 6 H 0.000000 7 C 3.898939 0.000000 8 H 4.829953 1.100276 0.000000 9 H 4.012713 1.099620 1.857729 0.000000 10 C 3.426764 1.383028 2.154353 2.156263 0.000000 11 H 4.145587 2.155038 2.481599 3.100418 1.100316 12 H 3.132312 2.153893 3.101593 2.483769 1.099720 13 H 2.473634 3.678053 4.363415 4.358154 2.575564 14 H 4.283656 2.579964 2.614986 2.539895 3.684395 15 H 3.112195 2.903648 3.222686 3.795781 2.368186 16 H 3.849564 2.371516 2.312136 3.039313 2.930302 11 12 13 14 15 11 H 0.000000 12 H 1.858617 0.000000 13 H 2.592583 2.563100 0.000000 14 H 4.393656 4.339698 4.994471 0.000000 15 H 2.321370 3.049809 1.851962 3.722365 0.000000 16 H 3.275649 3.810543 3.728276 1.852388 2.091851 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 1.268443 0.674111 -0.290168 2 6 0 0.414380 1.408767 0.508262 3 6 0 0.355062 -1.416443 0.517457 4 6 0 1.240560 -0.723629 -0.284779 5 1 0 1.860589 1.185188 -1.066393 6 1 0 1.813054 -1.264876 -1.055469 7 6 0 -1.445760 0.716033 -0.244383 8 1 0 -1.976451 1.264031 0.548506 9 1 0 -1.290176 1.276162 -1.177772 10 6 0 -1.465827 -0.666769 -0.259277 11 1 0 -2.024047 -1.216859 0.513049 12 1 0 -1.315156 -1.207332 -1.205043 13 1 0 0.225306 -2.499578 0.384472 14 1 0 0.323560 2.493865 0.359799 15 1 0 0.064956 -1.037109 1.509298 16 1 0 0.117208 1.054088 1.506884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778387 3.8577916 2.4555572 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 142.2067915354 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) = 0.111670773209 A.U. after 13 cycles Convg = 0.8640D-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 -0.000899477 0.000365371 -0.000420495 2 6 0.000765530 -0.000573780 0.000293406 3 6 0.000160857 0.000822017 0.000314376 4 6 -0.000436330 -0.000558580 -0.000262511 5 1 -0.000191628 0.000222163 0.000148230 6 1 0.000123536 -0.000350705 0.000249847 7 6 0.000217159 0.000321906 -0.000195004 8 1 -0.000048324 -0.000055821 0.000009662 9 1 -0.000183908 0.000111244 0.000166966 10 6 0.000369318 -0.000583821 -0.000357786 11 1 -0.000106323 -0.000007229 0.000134695 12 1 -0.000014542 0.000123580 0.000179106 13 1 0.000025271 0.000011239 -0.000152111 14 1 0.000187140 0.000026926 -0.000030353 15 1 -0.000009398 0.000011191 0.000052320 16 1 0.000041118 0.000114301 -0.000130348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899477 RMS 0.000317778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001037292 RMS 0.000180403 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 18 19 20 21 22 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 --- -0.11499 0.00099 0.00902 0.00961 0.01610 Eigenvalues --- 0.01722 0.01778 0.02647 0.02777 0.03020 Eigenvalues --- 0.03315 0.03361 0.03627 0.04216 0.04389 Eigenvalues --- 0.04611 0.04807 0.05389 0.05818 0.06965 Eigenvalues --- 0.07539 0.08107 0.08217 0.08658 0.10309 Eigenvalues --- 0.11491 0.14811 0.15222 0.31273 0.31524 Eigenvalues --- 0.31579 0.31824 0.34066 0.34524 0.38433 Eigenvalues --- 0.38878 0.39537 0.40263 0.45920 0.48068 Eigenvalues --- 0.61286 0.93364 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D3 1 0.62019 0.57283 0.16895 0.16756 -0.15651 D42 R2 D25 D6 R7 1 -0.14969 0.14575 0.12256 -0.11102 -0.10289 RFO step: Lambda0=5.325625927D-08 Lambda=-7.59880917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02461380 RMS(Int)= 0.00032388 Iteration 2 RMS(Cart)= 0.00039929 RMS(Int)= 0.00009748 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60935 0.00104 0.00000 0.00354 0.00356 2.61291 R2 2.64189 -0.00030 0.00000 -0.00317 -0.00308 2.63881 R3 2.08244 -0.00006 0.00000 -0.00060 -0.00060 2.08185 R4 4.01160 0.00005 0.00000 -0.01362 -0.01364 3.99795 R5 2.07675 0.00004 0.00000 -0.00052 -0.00052 2.07623 R6 2.07986 0.00003 0.00000 0.00051 0.00051 2.08037 R7 2.61007 0.00074 0.00000 0.00202 0.00209 2.61215 R8 4.00023 0.00021 0.00000 0.01138 0.01135 4.01158 R9 2.07673 0.00003 0.00000 -0.00041 -0.00041 2.07631 R10 2.08025 0.00002 0.00000 -0.00022 -0.00022 2.08003 R11 2.08270 -0.00022 0.00000 -0.00079 -0.00079 2.08191 R12 2.07922 -0.00004 0.00000 -0.00052 -0.00052 2.07870 R13 2.07798 -0.00008 0.00000 0.00009 0.00009 2.07808 R14 2.61354 -0.00024 0.00000 -0.00124 -0.00132 2.61222 R15 2.07930 -0.00005 0.00000 -0.00054 -0.00054 2.07876 R16 2.07817 -0.00006 0.00000 -0.00034 -0.00034 2.07783 A1 2.11457 0.00010 0.00000 0.00079 0.00068 2.11526 A2 2.08623 0.00026 0.00000 0.00810 0.00815 2.09438 A3 2.06817 -0.00035 0.00000 -0.00813 -0.00809 2.06007 A4 1.73488 -0.00014 0.00000 -0.00420 -0.00436 1.73052 A5 2.09247 0.00013 0.00000 0.00620 0.00627 2.09874 A6 2.11788 -0.00001 0.00000 -0.00483 -0.00487 2.11301 A7 1.77409 0.00004 0.00000 0.00094 0.00105 1.77514 A8 1.55073 -0.00010 0.00000 -0.00029 -0.00029 1.55044 A9 2.00253 -0.00004 0.00000 -0.00020 -0.00020 2.00233 A10 1.73221 -0.00017 0.00000 0.00104 0.00083 1.73304 A11 2.09416 0.00009 0.00000 0.00207 0.00211 2.09627 A12 2.11699 -0.00004 0.00000 -0.00282 -0.00283 2.11416 A13 1.77530 0.00007 0.00000 -0.00208 -0.00196 1.77334 A14 1.55267 0.00000 0.00000 -0.00249 -0.00245 1.55022 A15 2.00154 0.00000 0.00000 0.00199 0.00197 2.00351 A16 2.11359 0.00006 0.00000 0.00343 0.00336 2.11695 A17 2.06911 -0.00039 0.00000 -0.01024 -0.01023 2.05887 A18 2.08616 0.00033 0.00000 0.00811 0.00813 2.09429 A19 1.57541 -0.00006 0.00000 -0.00233 -0.00215 1.57326 A20 1.58154 -0.00006 0.00000 0.00955 0.00976 1.59131 A21 1.92069 0.00006 0.00000 -0.00578 -0.00624 1.91445 A22 2.01112 0.00005 0.00000 0.00166 0.00164 2.01276 A23 2.09294 0.00007 0.00000 0.00433 0.00439 2.09732 A24 2.09695 -0.00009 0.00000 -0.00627 -0.00626 2.09069 A25 1.91523 0.00024 0.00000 0.00953 0.00905 1.92428 A26 1.57259 -0.00014 0.00000 0.00319 0.00337 1.57596 A27 1.59443 -0.00024 0.00000 -0.02070 -0.02053 1.57390 A28 2.09400 0.00003 0.00000 0.00211 0.00210 2.09610 A29 2.09294 0.00006 0.00000 0.00269 0.00275 2.09569 A30 2.01243 -0.00005 0.00000 -0.00189 -0.00193 2.01050 D1 -1.04070 0.00008 0.00000 -0.00814 -0.00805 -1.04875 D2 -2.94908 0.00008 0.00000 -0.00882 -0.00877 -2.95784 D3 0.60722 -0.00013 0.00000 -0.01213 -0.01213 0.59509 D4 1.91782 0.00011 0.00000 -0.00411 -0.00405 1.91377 D5 0.00944 0.00010 0.00000 -0.00479 -0.00476 0.00467 D6 -2.71745 -0.00010 0.00000 -0.00811 -0.00812 -2.72558 D7 0.00275 -0.00004 0.00000 -0.00640 -0.00637 -0.00362 D8 2.96238 0.00005 0.00000 0.00260 0.00253 2.96491 D9 -2.95760 -0.00012 0.00000 -0.01204 -0.01194 -2.96955 D10 0.00202 -0.00003 0.00000 -0.00303 -0.00304 -0.00102 D11 3.01985 -0.00002 0.00000 0.04367 0.04363 3.06348 D12 -1.25213 0.00002 0.00000 0.04539 0.04534 -1.20679 D13 0.88739 -0.00008 0.00000 0.04132 0.04123 0.92862 D14 -1.11033 0.00008 0.00000 0.04915 0.04916 -1.06117 D15 0.90087 0.00013 0.00000 0.05088 0.05087 0.95175 D16 3.04040 0.00002 0.00000 0.04681 0.04676 3.08716 D17 0.89744 0.00002 0.00000 0.04896 0.04897 0.94641 D18 2.90864 0.00006 0.00000 0.05068 0.05068 2.95932 D19 -1.23502 -0.00004 0.00000 0.04661 0.04657 -1.18845 D20 1.04886 -0.00015 0.00000 -0.01118 -0.01126 1.03760 D21 -1.90901 -0.00017 0.00000 -0.01839 -0.01845 -1.92746 D22 2.95757 -0.00015 0.00000 -0.01224 -0.01229 2.94528 D23 -0.00030 -0.00017 0.00000 -0.01944 -0.01948 -0.01979 D24 -0.59950 -0.00004 0.00000 -0.00827 -0.00827 -0.60777 D25 2.72581 -0.00005 0.00000 -0.01548 -0.01546 2.71035 D26 -0.92538 0.00007 0.00000 0.04538 0.04543 -0.87996 D27 -3.05653 0.00004 0.00000 0.03957 0.03956 -3.01696 D28 1.21405 0.00009 0.00000 0.04165 0.04164 1.25570 D29 -3.07966 0.00002 0.00000 0.04347 0.04352 -3.03614 D30 1.07239 -0.00002 0.00000 0.03767 0.03765 1.11004 D31 -0.94022 0.00004 0.00000 0.03974 0.03973 -0.90049 D32 1.19626 0.00001 0.00000 0.04214 0.04218 1.23844 D33 -0.93488 -0.00002 0.00000 0.03634 0.03632 -0.89856 D34 -2.94749 0.00004 0.00000 0.03841 0.03840 -2.90909 D35 0.02188 -0.00004 0.00000 -0.04971 -0.04977 -0.02789 D36 1.80336 -0.00004 0.00000 -0.03832 -0.03840 1.76496 D37 -1.78652 0.00006 0.00000 -0.03144 -0.03141 -1.81793 D38 -1.76626 -0.00003 0.00000 -0.04507 -0.04506 -1.81132 D39 0.01521 -0.00003 0.00000 -0.03369 -0.03368 -0.01847 D40 2.70852 0.00007 0.00000 -0.02681 -0.02669 2.68183 D41 1.81978 -0.00012 0.00000 -0.04476 -0.04486 1.77492 D42 -2.68193 -0.00011 0.00000 -0.03338 -0.03348 -2.71541 D43 0.01138 -0.00002 0.00000 -0.02649 -0.02649 -0.01512 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.088228 0.001800 NO RMS Displacement 0.024601 0.001200 NO Predicted change in Energy=-3.960257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033418 0.332046 0.340978 2 6 0 0.323528 0.066535 0.347343 3 6 0 -0.651800 2.723733 0.341678 4 6 0 -1.513845 1.643187 0.336076 5 1 0 -1.753541 -0.483899 0.169738 6 1 0 -2.590278 1.798311 0.160114 7 6 0 0.861473 1.020140 -1.462941 8 1 0 1.921445 0.801541 -1.266276 9 1 0 0.325323 0.259769 -2.049160 10 6 0 0.408234 2.326022 -1.454035 11 1 0 1.103123 3.149625 -1.232961 12 1 0 -0.477210 2.605981 -2.042768 13 1 0 -1.035373 3.735792 0.152390 14 1 0 0.688248 -0.955878 0.177704 15 1 0 0.303570 2.686727 0.887068 16 1 0 1.028744 0.724947 0.877548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382693 0.000000 3 C 2.421941 2.830547 0.000000 4 C 1.396396 2.421135 1.382292 0.000000 5 H 1.101666 2.156094 3.395923 2.147001 0.000000 6 H 2.146266 3.394756 2.155707 1.101697 2.430782 7 C 2.705219 2.115626 2.906694 3.044139 3.430171 8 H 3.396308 2.386909 3.591925 3.882926 4.149700 9 H 2.750302 2.404281 3.569593 3.314473 3.130211 10 C 3.045714 2.890920 2.122836 2.713881 3.899432 11 H 3.870509 3.551136 2.395961 3.402904 4.830175 12 H 3.341017 3.578071 2.393727 2.767758 4.008935 13 H 3.408967 3.917660 1.098737 2.154454 4.280403 14 H 2.156279 1.098693 3.919458 3.410195 2.486999 15 H 2.762295 2.675277 1.100705 2.166925 3.846965 16 H 2.166746 1.100887 2.665807 2.757011 3.115030 6 7 8 9 10 6 H 0.000000 7 C 3.892871 0.000000 8 H 4.835678 1.100002 0.000000 9 H 3.968467 1.099670 1.858502 0.000000 10 C 3.446017 1.382329 2.156178 2.151848 0.000000 11 H 4.172280 2.155456 2.486817 3.102003 1.100030 12 H 3.157543 2.154799 3.100401 2.479679 1.099542 13 H 2.484275 3.685387 4.400592 4.333711 2.579158 14 H 4.281892 2.574173 2.587348 2.562896 3.675847 15 H 3.113215 2.934504 3.287604 3.809467 2.371040 16 H 3.842414 2.364954 2.323524 3.045786 2.895644 11 12 13 14 15 11 H 0.000000 12 H 1.857091 0.000000 13 H 2.614566 2.531153 0.000000 14 H 4.360877 4.356102 4.998327 0.000000 15 H 2.312593 3.033163 1.852851 3.730918 0.000000 16 H 3.215408 3.786084 3.721776 1.852266 2.091543 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 1.231472 0.736853 -0.282895 2 6 0 0.336861 1.421231 0.519063 3 6 0 0.429706 -1.407765 0.506776 4 6 0 1.275282 -0.658838 -0.289993 5 1 0 1.806554 1.276847 -1.051890 6 1 0 1.882426 -1.152713 -1.065364 7 6 0 -1.472316 0.651392 -0.262025 8 1 0 -2.039779 1.200598 0.503718 9 1 0 -1.318467 1.188733 -1.209057 10 6 0 -1.437248 -0.730359 -0.242916 11 1 0 -1.962720 -1.284617 0.548755 12 1 0 -1.270236 -1.290235 -1.174388 13 1 0 0.347812 -2.493017 0.355962 14 1 0 0.193089 2.502799 0.389962 15 1 0 0.130065 -1.056715 1.506041 16 1 0 0.048708 1.033243 1.508197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754599 3.8611870 2.4555552 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 142.2163157393 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) = 0.111692695222 A.U. after 14 cycles Convg = 0.3212D-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 0.001181917 -0.001161130 0.000286487 2 6 -0.000891823 0.000373246 -0.000082910 3 6 -0.000396507 -0.000868057 -0.000025055 4 6 -0.000068683 0.001348064 0.000191510 5 1 0.000524610 -0.000642340 0.000031700 6 1 -0.000041854 0.000876597 -0.000186693 7 6 -0.000217324 -0.000383035 -0.000035992 8 1 0.000089688 0.000089332 0.000122499 9 1 0.000229057 -0.000230729 -0.000172581 10 6 -0.000287654 0.000975317 -0.000023875 11 1 0.000186204 -0.000046462 -0.000030703 12 1 -0.000054546 -0.000105971 -0.000228236 13 1 -0.000098547 -0.000048663 0.000095281 14 1 -0.000314523 -0.000055256 -0.000090120 15 1 0.000079076 0.000074240 -0.000117224 16 1 0.000080909 -0.000195153 0.000265911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001348064 RMS 0.000451966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001685816 RMS 0.000325295 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 18 19 20 21 22 23 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 --- -0.11476 0.00108 0.00832 0.00961 0.01647 Eigenvalues --- 0.01718 0.01748 0.02646 0.02753 0.03050 Eigenvalues --- 0.03314 0.03388 0.03619 0.04219 0.04403 Eigenvalues --- 0.04623 0.05039 0.05427 0.05904 0.07035 Eigenvalues --- 0.07897 0.08115 0.08347 0.08695 0.10388 Eigenvalues --- 0.11499 0.14823 0.15215 0.31277 0.31542 Eigenvalues --- 0.31584 0.31825 0.34077 0.34527 0.38486 Eigenvalues --- 0.38878 0.39647 0.40270 0.46200 0.48082 Eigenvalues --- 0.61778 0.93374 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D40 D24 1 -0.61348 -0.57583 0.16873 -0.16857 -0.16759 D42 R2 D6 D25 R7 1 0.14652 -0.14107 0.13465 -0.12917 0.10523 RFO step: Lambda0=1.385535200D-06 Lambda=-7.67699495D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01277047 RMS(Int)= 0.00008809 Iteration 2 RMS(Cart)= 0.00010769 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61291 -0.00113 0.00000 -0.00147 -0.00146 2.61145 R2 2.63881 0.00169 0.00000 0.00224 0.00227 2.64107 R3 2.08185 0.00013 0.00000 0.00031 0.00031 2.08216 R4 3.99795 0.00023 0.00000 0.00646 0.00645 4.00441 R5 2.07623 -0.00004 0.00000 0.00033 0.00033 2.07656 R6 2.08037 0.00006 0.00000 -0.00021 -0.00021 2.08017 R7 2.61215 -0.00081 0.00000 -0.00078 -0.00076 2.61139 R8 4.01158 0.00006 0.00000 -0.00634 -0.00635 4.00523 R9 2.07631 -0.00003 0.00000 0.00027 0.00027 2.07659 R10 2.08003 0.00001 0.00000 0.00011 0.00011 2.08014 R11 2.08191 0.00019 0.00000 0.00024 0.00024 2.08215 R12 2.07870 0.00009 0.00000 0.00041 0.00041 2.07912 R13 2.07808 0.00014 0.00000 -0.00002 -0.00002 2.07806 R14 2.61222 0.00062 0.00000 0.00113 0.00111 2.61333 R15 2.07876 0.00008 0.00000 0.00034 0.00034 2.07909 R16 2.07783 0.00014 0.00000 0.00021 0.00021 2.07804 A1 2.11526 -0.00017 0.00000 -0.00037 -0.00040 2.11486 A2 2.09438 -0.00074 0.00000 -0.00668 -0.00666 2.08772 A3 2.06007 0.00091 0.00000 0.00684 0.00686 2.06693 A4 1.73052 0.00015 0.00000 0.00318 0.00314 1.73366 A5 2.09874 -0.00022 0.00000 -0.00425 -0.00423 2.09451 A6 2.11301 0.00008 0.00000 0.00287 0.00285 2.11586 A7 1.77514 0.00000 0.00000 -0.00083 -0.00080 1.77434 A8 1.55044 0.00009 0.00000 0.00066 0.00066 1.55110 A9 2.00233 0.00005 0.00000 0.00035 0.00034 2.00267 A10 1.73304 0.00029 0.00000 0.00129 0.00125 1.73428 A11 2.09627 -0.00017 0.00000 -0.00197 -0.00196 2.09432 A12 2.11416 0.00013 0.00000 0.00201 0.00201 2.11617 A13 1.77334 -0.00008 0.00000 0.00052 0.00055 1.77389 A14 1.55022 -0.00013 0.00000 0.00063 0.00063 1.55085 A15 2.00351 0.00001 0.00000 -0.00093 -0.00093 2.00258 A16 2.11695 -0.00017 0.00000 -0.00191 -0.00193 2.11502 A17 2.05887 0.00099 0.00000 0.00808 0.00808 2.06695 A18 2.09429 -0.00083 0.00000 -0.00673 -0.00672 2.08758 A19 1.57326 -0.00005 0.00000 0.00028 0.00033 1.57359 A20 1.59131 -0.00003 0.00000 -0.00510 -0.00505 1.58626 A21 1.91445 0.00011 0.00000 0.00420 0.00408 1.91853 A22 2.01276 -0.00005 0.00000 -0.00081 -0.00082 2.01194 A23 2.09732 -0.00010 0.00000 -0.00290 -0.00288 2.09444 A24 2.09069 0.00013 0.00000 0.00376 0.00376 2.09446 A25 1.92428 -0.00033 0.00000 -0.00507 -0.00519 1.91908 A26 1.57596 0.00015 0.00000 -0.00168 -0.00164 1.57432 A27 1.57390 0.00029 0.00000 0.01124 0.01129 1.58519 A28 2.09610 -0.00007 0.00000 -0.00183 -0.00184 2.09426 A29 2.09569 -0.00005 0.00000 -0.00120 -0.00119 2.09450 A30 2.01050 0.00009 0.00000 0.00148 0.00147 2.01197 D1 -1.04875 0.00000 0.00000 0.00505 0.00507 -1.04368 D2 -2.95784 -0.00003 0.00000 0.00550 0.00552 -2.95233 D3 0.59509 0.00022 0.00000 0.00838 0.00838 0.60347 D4 1.91377 0.00004 0.00000 0.00443 0.00444 1.91821 D5 0.00467 0.00002 0.00000 0.00489 0.00490 0.00957 D6 -2.72558 0.00026 0.00000 0.00776 0.00776 -2.71782 D7 -0.00362 0.00008 0.00000 0.00362 0.00363 0.00001 D8 2.96491 -0.00008 0.00000 -0.00071 -0.00073 2.96418 D9 -2.96955 0.00020 0.00000 0.00556 0.00558 -2.96397 D10 -0.00102 0.00004 0.00000 0.00123 0.00122 0.00020 D11 3.06348 0.00002 0.00000 -0.02343 -0.02344 3.04004 D12 -1.20679 -0.00003 0.00000 -0.02430 -0.02431 -1.23110 D13 0.92862 0.00013 0.00000 -0.02137 -0.02139 0.90723 D14 -1.06117 -0.00016 0.00000 -0.02713 -0.02713 -1.08830 D15 0.95175 -0.00021 0.00000 -0.02800 -0.02800 0.92375 D16 3.08716 -0.00005 0.00000 -0.02507 -0.02508 3.06208 D17 0.94641 -0.00009 0.00000 -0.02669 -0.02669 0.91971 D18 2.95932 -0.00014 0.00000 -0.02756 -0.02756 2.93176 D19 -1.18845 0.00003 0.00000 -0.02463 -0.02464 -1.21310 D20 1.03760 0.00011 0.00000 0.00483 0.00482 1.04242 D21 -1.92746 0.00009 0.00000 0.00779 0.00778 -1.91968 D22 2.94528 0.00014 0.00000 0.00559 0.00558 2.95086 D23 -0.01979 0.00013 0.00000 0.00855 0.00854 -0.01125 D24 -0.60777 0.00005 0.00000 0.00287 0.00287 -0.60490 D25 2.71035 0.00004 0.00000 0.00583 0.00583 2.71618 D26 -0.87996 -0.00012 0.00000 -0.02243 -0.02242 -0.90237 D27 -3.01696 -0.00003 0.00000 -0.01847 -0.01847 -3.03543 D28 1.25570 -0.00012 0.00000 -0.02001 -0.02001 1.23568 D29 -3.03614 -0.00001 0.00000 -0.02095 -0.02094 -3.05708 D30 1.11004 0.00008 0.00000 -0.01699 -0.01699 1.09305 D31 -0.90049 -0.00002 0.00000 -0.01853 -0.01854 -0.91903 D32 1.23844 0.00001 0.00000 -0.02018 -0.02017 1.21828 D33 -0.89856 0.00010 0.00000 -0.01621 -0.01622 -0.91478 D34 -2.90909 0.00001 0.00000 -0.01776 -0.01776 -2.92686 D35 -0.02789 0.00004 0.00000 0.02515 0.02513 -0.00276 D36 1.76496 -0.00002 0.00000 0.01865 0.01863 1.78359 D37 -1.81793 -0.00008 0.00000 0.01499 0.01500 -1.80293 D38 -1.81132 0.00009 0.00000 0.02339 0.02340 -1.78792 D39 -0.01847 0.00002 0.00000 0.01690 0.01690 -0.00156 D40 2.68183 -0.00003 0.00000 0.01324 0.01327 2.69509 D41 1.77492 0.00015 0.00000 0.02345 0.02343 1.79835 D42 -2.71541 0.00009 0.00000 0.01696 0.01693 -2.69848 D43 -0.01512 0.00003 0.00000 0.01330 0.01330 -0.00182 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.046632 0.001800 NO RMS Displacement 0.012772 0.001200 NO Predicted change in Energy=-3.821019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037283 0.331984 0.341653 2 6 0 0.318007 0.062051 0.346822 3 6 0 -0.645229 2.721354 0.342132 4 6 0 -1.513183 1.646056 0.339342 5 1 0 -1.754777 -0.486009 0.168101 6 1 0 -2.587905 1.814388 0.164251 7 6 0 0.867180 1.025799 -1.458706 8 1 0 1.927837 0.823293 -1.247793 9 1 0 0.349999 0.254500 -2.047666 10 6 0 0.398506 2.326876 -1.459860 11 1 0 1.086095 3.159320 -1.248392 12 1 0 -0.490371 2.590681 -2.051077 13 1 0 -1.026623 3.735682 0.159869 14 1 0 0.675077 -0.961955 0.169541 15 1 0 0.313768 2.679688 0.880897 16 1 0 1.027123 0.710872 0.883384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381919 0.000000 3 C 2.421321 2.828381 0.000000 4 C 1.397596 2.421237 1.381889 0.000000 5 H 1.101831 2.151452 3.398317 2.152532 0.000000 6 H 2.152539 3.398285 2.151329 1.101825 2.446619 7 C 2.711024 2.119041 2.899191 3.046937 3.436092 8 H 3.399950 2.390364 3.570878 3.877700 4.157003 9 H 2.763947 2.402423 3.575889 3.332519 3.144529 10 C 3.047381 2.898278 2.119475 2.712047 3.898617 11 H 3.876958 3.567596 2.391457 3.401045 4.833780 12 H 3.335563 3.577341 2.401772 2.766327 3.998687 13 H 3.408565 3.916445 1.098882 2.153018 4.284034 14 H 2.153155 1.098870 3.916600 3.408671 2.476029 15 H 2.761854 2.671568 1.100763 2.167816 3.848194 16 H 2.167671 1.100778 2.670534 2.761106 3.111771 6 7 8 9 10 6 H 0.000000 7 C 3.897881 0.000000 8 H 4.834053 1.100221 0.000000 9 H 3.994635 1.099660 1.858196 0.000000 10 C 3.437882 1.382916 2.155130 2.154671 0.000000 11 H 4.159648 2.155009 2.483053 3.101395 1.100208 12 H 3.148008 2.154694 3.101074 2.482735 1.099652 13 H 2.475679 3.680997 4.380908 4.345909 2.576674 14 H 4.284292 2.576675 2.601029 2.549793 3.680740 15 H 3.111596 2.918108 3.253113 3.802543 2.368713 16 H 3.847509 2.368575 2.316429 3.042668 2.915034 11 12 13 14 15 11 H 0.000000 12 H 1.858197 0.000000 13 H 2.603645 2.546935 0.000000 14 H 4.377713 4.348636 4.996365 0.000000 15 H 2.315256 3.041552 1.852472 3.728020 0.000000 16 H 3.246975 3.800991 3.727039 1.852527 2.094067 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 1.254316 0.700433 -0.286394 2 6 0 0.381779 1.414283 0.512855 3 6 0 0.385610 -1.414095 0.511678 4 6 0 1.256161 -0.697162 -0.286923 5 1 0 1.840979 1.226004 -1.056869 6 1 0 1.844356 -1.220613 -1.057666 7 6 0 -1.456483 0.690008 -0.253013 8 1 0 -2.002245 1.240914 0.527456 9 1 0 -1.300570 1.238694 -1.193166 10 6 0 -1.455647 -0.692906 -0.251104 11 1 0 -1.999572 -1.242134 0.531809 12 1 0 -1.300783 -1.244039 -1.189989 13 1 0 0.275306 -2.498068 0.368930 14 1 0 0.269368 2.498292 0.372130 15 1 0 0.091203 -1.048242 1.507246 16 1 0 0.087549 1.045822 1.507529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764536 3.8580277 2.4540103 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 142.1982690356 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) = 0.111654960622 A.U. after 14 cycles Convg = 0.2206D-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 0.000032235 0.000097226 -0.000046810 2 6 -0.000053812 0.000046261 0.000055640 3 6 0.000017825 -0.000031372 0.000041875 4 6 0.000076001 -0.000063452 -0.000067643 5 1 -0.000051312 0.000043972 0.000036925 6 1 -0.000019238 -0.000074852 0.000008371 7 6 -0.000011071 -0.000006679 0.000006218 8 1 -0.000002591 0.000012192 0.000009405 9 1 0.000015614 0.000009620 -0.000005550 10 6 -0.000020779 -0.000011416 -0.000027106 11 1 -0.000000448 -0.000001871 0.000002346 12 1 -0.000001341 -0.000002884 0.000015001 13 1 0.000000001 0.000003926 -0.000002317 14 1 -0.000003280 0.000003397 -0.000030272 15 1 0.000005243 -0.000001948 -0.000007691 16 1 0.000016954 -0.000022121 0.000011608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097226 RMS 0.000033709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169099 RMS 0.000026289 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 17 18 19 20 21 22 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 --- -0.11378 0.00090 0.00903 0.01047 0.01602 Eigenvalues --- 0.01673 0.01750 0.02650 0.02759 0.03063 Eigenvalues --- 0.03316 0.03385 0.03633 0.04230 0.04408 Eigenvalues --- 0.04623 0.05068 0.05453 0.05872 0.07031 Eigenvalues --- 0.07950 0.08104 0.08323 0.08838 0.10408 Eigenvalues --- 0.11498 0.14823 0.15246 0.31278 0.31554 Eigenvalues --- 0.31597 0.31830 0.34077 0.34529 0.38494 Eigenvalues --- 0.38878 0.39663 0.40275 0.46244 0.48099 Eigenvalues --- 0.62076 0.93449 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D3 1 -0.60854 -0.58235 -0.17130 -0.16453 0.16281 D42 R2 D6 D25 R7 1 0.15206 -0.14024 0.12455 -0.12344 0.10421 RFO step: Lambda0=1.344946036D-09 Lambda=-1.80917812D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386694 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00004 0.00000 -0.00049 -0.00049 2.61096 R2 2.64107 -0.00017 0.00000 -0.00058 -0.00058 2.64049 R3 2.08216 -0.00001 0.00000 0.00005 0.00005 2.08221 R4 4.00441 0.00000 0.00000 0.00178 0.00178 4.00619 R5 2.07656 0.00000 0.00000 0.00005 0.00005 2.07662 R6 2.08017 0.00000 0.00000 -0.00011 -0.00011 2.08006 R7 2.61139 -0.00002 0.00000 -0.00018 -0.00018 2.61121 R8 4.00523 -0.00002 0.00000 -0.00120 -0.00120 4.00403 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08014 0.00000 0.00000 0.00002 0.00002 2.08016 R11 2.08215 0.00001 0.00000 0.00007 0.00007 2.08222 R12 2.07912 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07806 -0.00001 0.00000 -0.00009 -0.00009 2.07797 R14 2.61333 -0.00002 0.00000 -0.00019 -0.00019 2.61315 R15 2.07909 0.00000 0.00000 0.00008 0.00008 2.07917 R16 2.07804 -0.00001 0.00000 -0.00006 -0.00006 2.07799 A1 2.11486 0.00002 0.00000 0.00052 0.00052 2.11538 A2 2.08772 0.00006 0.00000 0.00167 0.00168 2.08940 A3 2.06693 -0.00008 0.00000 -0.00206 -0.00206 2.06487 A4 1.73366 -0.00001 0.00000 0.00086 0.00085 1.73451 A5 2.09451 0.00000 0.00000 -0.00030 -0.00030 2.09421 A6 2.11586 0.00001 0.00000 0.00091 0.00091 2.11677 A7 1.77434 -0.00002 0.00000 -0.00113 -0.00112 1.77322 A8 1.55110 0.00002 0.00000 -0.00053 -0.00053 1.55057 A9 2.00267 -0.00001 0.00000 -0.00029 -0.00029 2.00238 A10 1.73428 -0.00001 0.00000 -0.00105 -0.00106 1.73323 A11 2.09432 0.00001 0.00000 0.00022 0.00022 2.09454 A12 2.11617 0.00000 0.00000 -0.00026 -0.00026 2.11590 A13 1.77389 -0.00001 0.00000 0.00045 0.00045 1.77434 A14 1.55085 0.00001 0.00000 0.00050 0.00050 1.55135 A15 2.00258 0.00000 0.00000 0.00010 0.00010 2.00269 A16 2.11502 0.00001 0.00000 0.00017 0.00017 2.11519 A17 2.06695 -0.00008 0.00000 -0.00217 -0.00217 2.06478 A18 2.08758 0.00007 0.00000 0.00203 0.00203 2.08960 A19 1.57359 0.00001 0.00000 0.00067 0.00068 1.57426 A20 1.58626 0.00001 0.00000 -0.00169 -0.00168 1.58458 A21 1.91853 -0.00001 0.00000 0.00077 0.00075 1.91928 A22 2.01194 0.00000 0.00000 0.00005 0.00005 2.01199 A23 2.09444 0.00000 0.00000 -0.00037 -0.00037 2.09407 A24 2.09446 -0.00001 0.00000 0.00041 0.00041 2.09486 A25 1.91908 -0.00001 0.00000 -0.00059 -0.00060 1.91848 A26 1.57432 0.00000 0.00000 -0.00142 -0.00142 1.57290 A27 1.58519 0.00000 0.00000 0.00205 0.00205 1.58725 A28 2.09426 0.00000 0.00000 0.00004 0.00004 2.09430 A29 2.09450 0.00000 0.00000 -0.00005 -0.00005 2.09446 A30 2.01197 0.00000 0.00000 0.00001 0.00001 2.01198 D1 -1.04368 -0.00001 0.00000 0.00218 0.00219 -1.04150 D2 -2.95233 0.00001 0.00000 0.00309 0.00309 -2.94923 D3 0.60347 0.00000 0.00000 0.00228 0.00228 0.60575 D4 1.91821 0.00000 0.00000 0.00284 0.00284 1.92105 D5 0.00957 0.00002 0.00000 0.00375 0.00375 0.01331 D6 -2.71782 0.00001 0.00000 0.00293 0.00293 -2.71489 D7 0.00001 0.00000 0.00000 -0.00019 -0.00019 -0.00018 D8 2.96418 0.00003 0.00000 0.00016 0.00016 2.96434 D9 -2.96397 -0.00003 0.00000 -0.00121 -0.00120 -2.96517 D10 0.00020 0.00000 0.00000 -0.00086 -0.00086 -0.00065 D11 3.04004 0.00000 0.00000 -0.00744 -0.00744 3.03260 D12 -1.23110 0.00000 0.00000 -0.00739 -0.00739 -1.23850 D13 0.90723 -0.00001 0.00000 -0.00750 -0.00750 0.89973 D14 -1.08830 -0.00001 0.00000 -0.00783 -0.00783 -1.09613 D15 0.92375 -0.00001 0.00000 -0.00779 -0.00779 0.91596 D16 3.06208 -0.00001 0.00000 -0.00789 -0.00790 3.05418 D17 0.91971 -0.00001 0.00000 -0.00833 -0.00833 0.91138 D18 2.93176 -0.00001 0.00000 -0.00829 -0.00829 2.92347 D19 -1.21310 -0.00002 0.00000 -0.00840 -0.00840 -1.22149 D20 1.04242 0.00002 0.00000 0.00177 0.00176 1.04419 D21 -1.91968 0.00001 0.00000 0.00184 0.00183 -1.91785 D22 2.95086 0.00001 0.00000 0.00169 0.00169 2.95254 D23 -0.01125 -0.00001 0.00000 0.00175 0.00175 -0.00949 D24 -0.60490 0.00002 0.00000 0.00188 0.00188 -0.60302 D25 2.71618 0.00001 0.00000 0.00195 0.00195 2.71813 D26 -0.90237 0.00000 0.00000 -0.00673 -0.00673 -0.90911 D27 -3.03543 0.00000 0.00000 -0.00603 -0.00603 -3.04145 D28 1.23568 0.00000 0.00000 -0.00603 -0.00603 1.22965 D29 -3.05708 0.00000 0.00000 -0.00674 -0.00674 -3.06382 D30 1.09305 0.00000 0.00000 -0.00604 -0.00604 1.08701 D31 -0.91903 0.00000 0.00000 -0.00604 -0.00604 -0.92506 D32 1.21828 0.00000 0.00000 -0.00699 -0.00699 1.21128 D33 -0.91478 0.00000 0.00000 -0.00628 -0.00629 -0.92107 D34 -2.92686 0.00000 0.00000 -0.00629 -0.00629 -2.93314 D35 -0.00276 0.00001 0.00000 0.00812 0.00812 0.00536 D36 1.78359 0.00000 0.00000 0.00596 0.00595 1.78955 D37 -1.80293 0.00001 0.00000 0.00596 0.00596 -1.79697 D38 -1.78792 0.00000 0.00000 0.00695 0.00695 -1.78097 D39 -0.00156 0.00000 0.00000 0.00478 0.00479 0.00322 D40 2.69509 0.00001 0.00000 0.00479 0.00479 2.69989 D41 1.79835 0.00001 0.00000 0.00672 0.00672 1.80507 D42 -2.69848 0.00000 0.00000 0.00455 0.00455 -2.69393 D43 -0.00182 0.00001 0.00000 0.00456 0.00456 0.00274 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.014491 0.001800 NO RMS Displacement 0.003867 0.001200 NO Predicted change in Energy=-9.028164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038067 0.332801 0.341653 2 6 0 0.316504 0.060582 0.346449 3 6 0 -0.643274 2.721479 0.342435 4 6 0 -1.512282 1.647157 0.339565 5 1 0 -1.758453 -0.482872 0.168993 6 1 0 -2.587248 1.814431 0.164712 7 6 0 0.869602 1.027329 -1.457385 8 1 0 1.930377 0.829574 -1.242596 9 1 0 0.357668 0.253159 -2.047072 10 6 0 0.395875 2.326464 -1.461344 11 1 0 1.080417 3.162184 -1.252718 12 1 0 -0.494634 2.585232 -2.052278 13 1 0 -1.023649 3.736505 0.161942 14 1 0 0.671579 -0.963606 0.166068 15 1 0 0.316458 2.677840 0.879751 16 1 0 1.027348 0.706322 0.884323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381661 0.000000 3 C 2.421083 2.828703 0.000000 4 C 1.397289 2.421099 1.381792 0.000000 5 H 1.101858 2.152274 3.397289 2.150981 0.000000 6 H 2.150930 3.397173 2.152523 1.101865 2.442237 7 C 2.712583 2.119985 2.897980 3.047390 3.439839 8 H 3.401218 2.391861 3.565853 3.876025 4.162039 9 H 2.767747 2.401609 3.578300 3.337061 3.151294 10 C 3.046585 2.899764 2.118841 2.710313 3.897628 11 H 3.877551 3.572230 2.389528 3.398935 4.833930 12 H 3.331617 3.575709 2.403187 2.763423 3.993063 13 H 3.408476 3.916946 1.098882 2.153065 4.282889 14 H 2.152763 1.098898 3.916605 3.408142 2.477130 15 H 2.761068 2.671039 1.100772 2.167579 3.847147 16 H 2.167936 1.100721 2.673103 2.762544 3.112325 6 7 8 9 10 6 H 0.000000 7 C 3.898787 0.000000 8 H 4.833155 1.100220 0.000000 9 H 4.000261 1.099613 1.858185 0.000000 10 C 3.435878 1.382817 2.154814 2.154792 0.000000 11 H 4.156599 2.154979 2.482660 3.100934 1.100250 12 H 3.144553 2.154553 3.101386 2.482943 1.099623 13 H 2.477745 3.680524 4.375985 4.349883 2.576495 14 H 4.282224 2.576554 2.604687 2.545004 3.680901 15 H 3.112598 2.914165 3.244253 3.800930 2.368649 16 H 3.848512 2.368865 2.313965 3.040872 2.919892 11 12 13 14 15 11 H 0.000000 12 H 1.858213 0.000000 13 H 2.599654 2.551090 0.000000 14 H 4.382036 4.344578 4.996485 0.000000 15 H 2.316386 3.043557 1.852541 3.727678 0.000000 16 H 3.255920 3.803992 3.729669 1.852328 2.095774 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 1.257311 0.694853 -0.286906 2 6 0 0.388285 1.413951 0.511016 3 6 0 0.379260 -1.414736 0.513283 4 6 0 1.252873 -0.702428 -0.285946 5 1 0 1.847919 1.214967 -1.058110 6 1 0 1.839692 -1.227256 -1.056858 7 6 0 -1.455024 0.694928 -0.250265 8 1 0 -1.997384 1.243539 0.534181 9 1 0 -1.300514 1.247394 -1.188378 10 6 0 -1.457211 -0.687883 -0.253884 11 1 0 -2.003771 -1.239099 0.525849 12 1 0 -1.301829 -1.235541 -1.194680 13 1 0 0.265234 -2.498620 0.372804 14 1 0 0.279241 2.497841 0.366550 15 1 0 0.085260 -1.045550 1.507750 16 1 0 0.093184 1.050209 1.507105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767777 3.8580251 2.4539806 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 142.1998427639 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) = 0.111655902991 A.U. after 12 cycles Convg = 0.5423D-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 -0.000054614 -0.000165548 -0.000004141 2 6 0.000123356 -0.000157908 -0.000002177 3 6 -0.000100347 0.000035586 0.000038558 4 6 -0.000127208 0.000167935 0.000035500 5 1 0.000113582 -0.000116823 -0.000038543 6 1 0.000022159 0.000179986 0.000026060 7 6 0.000028468 -0.000028373 -0.000035749 8 1 -0.000004134 -0.000011864 -0.000011398 9 1 -0.000027278 -0.000002021 0.000013716 10 6 0.000056478 0.000044249 -0.000035490 11 1 -0.000002568 -0.000005448 0.000002367 12 1 -0.000011588 0.000015647 0.000003203 13 1 0.000003502 -0.000005656 -0.000030142 14 1 0.000005232 -0.000021784 0.000036037 15 1 0.000001911 0.000010036 0.000012558 16 1 -0.000026951 0.000061987 -0.000010360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179986 RMS 0.000066030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390341 RMS 0.000060087 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 17 18 19 20 21 22 23 24 25 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 --- -0.11311 0.00047 0.00972 0.01097 0.01473 Eigenvalues --- 0.01678 0.01756 0.02649 0.02760 0.03069 Eigenvalues --- 0.03315 0.03381 0.03628 0.04223 0.04414 Eigenvalues --- 0.04625 0.05067 0.05469 0.05835 0.07027 Eigenvalues --- 0.08012 0.08097 0.08423 0.09095 0.10424 Eigenvalues --- 0.11499 0.14822 0.15269 0.31279 0.31558 Eigenvalues --- 0.31603 0.31833 0.34078 0.34530 0.38505 Eigenvalues --- 0.38878 0.39693 0.40279 0.46321 0.48108 Eigenvalues --- 0.62299 0.93519 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D3 1 0.60554 0.58711 0.17397 0.16413 -0.15429 D42 R2 D25 D6 R7 1 -0.15369 0.13931 0.12194 -0.11289 -0.10407 RFO step: Lambda0=7.326803485D-08 Lambda=-2.60856939D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198169 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 0.00010 0.00000 0.00047 0.00047 2.61143 R2 2.64049 0.00039 0.00000 0.00040 0.00040 2.64090 R3 2.08221 0.00002 0.00000 -0.00002 -0.00002 2.08219 R4 4.00619 0.00004 0.00000 -0.00142 -0.00142 4.00477 R5 2.07662 0.00002 0.00000 -0.00002 -0.00002 2.07659 R6 2.08006 0.00001 0.00000 0.00009 0.00009 2.08015 R7 2.61121 -0.00001 0.00000 0.00015 0.00015 2.61136 R8 4.00403 0.00006 0.00000 0.00073 0.00073 4.00476 R9 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R10 2.08016 0.00001 0.00000 -0.00001 -0.00001 2.08015 R11 2.08222 0.00000 0.00000 -0.00004 -0.00004 2.08218 R12 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07911 R13 2.07797 0.00001 0.00000 0.00004 0.00004 2.07801 R14 2.61315 0.00008 0.00000 0.00017 0.00017 2.61331 R15 2.07917 -0.00001 0.00000 -0.00006 -0.00006 2.07911 R16 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 A1 2.11538 -0.00001 0.00000 -0.00025 -0.00025 2.11513 A2 2.08940 -0.00016 0.00000 -0.00146 -0.00146 2.08794 A3 2.06487 0.00017 0.00000 0.00170 0.00170 2.06657 A4 1.73451 -0.00003 0.00000 -0.00054 -0.00055 1.73396 A5 2.09421 0.00000 0.00000 0.00008 0.00008 2.09429 A6 2.11677 -0.00001 0.00000 -0.00076 -0.00076 2.11601 A7 1.77322 0.00004 0.00000 0.00081 0.00082 1.77403 A8 1.55057 -0.00001 0.00000 0.00043 0.00043 1.55100 A9 2.00238 0.00002 0.00000 0.00041 0.00041 2.00279 A10 1.73323 0.00000 0.00000 0.00039 0.00039 1.73362 A11 2.09454 -0.00001 0.00000 -0.00011 -0.00011 2.09443 A12 2.11590 0.00001 0.00000 0.00015 0.00015 2.11606 A13 1.77434 0.00000 0.00000 -0.00049 -0.00049 1.77385 A14 1.55135 -0.00001 0.00000 -0.00005 -0.00005 1.55130 A15 2.00269 0.00000 0.00000 0.00001 0.00001 2.00270 A16 2.11519 -0.00003 0.00000 -0.00017 -0.00018 2.11501 A17 2.06478 0.00020 0.00000 0.00187 0.00187 2.06665 A18 2.08960 -0.00017 0.00000 -0.00165 -0.00165 2.08796 A19 1.57426 -0.00002 0.00000 -0.00021 -0.00021 1.57406 A20 1.58458 -0.00002 0.00000 0.00082 0.00082 1.58539 A21 1.91928 0.00003 0.00000 -0.00035 -0.00035 1.91894 A22 2.01199 0.00000 0.00000 0.00001 0.00001 2.01200 A23 2.09407 -0.00001 0.00000 0.00012 0.00012 2.09419 A24 2.09486 0.00001 0.00000 -0.00023 -0.00023 2.09464 A25 1.91848 0.00003 0.00000 0.00032 0.00032 1.91880 A26 1.57290 0.00000 0.00000 0.00078 0.00078 1.57368 A27 1.58725 -0.00003 0.00000 -0.00125 -0.00125 1.58599 A28 2.09430 -0.00001 0.00000 -0.00001 -0.00001 2.09429 A29 2.09446 0.00002 0.00000 0.00007 0.00007 2.09453 A30 2.01198 0.00000 0.00000 0.00000 0.00000 2.01198 D1 -1.04150 0.00001 0.00000 -0.00145 -0.00145 -1.04295 D2 -2.94923 -0.00002 0.00000 -0.00210 -0.00210 -2.95133 D3 0.60575 -0.00002 0.00000 -0.00144 -0.00144 0.60431 D4 1.92105 0.00001 0.00000 -0.00134 -0.00134 1.91971 D5 0.01331 -0.00002 0.00000 -0.00200 -0.00200 0.01132 D6 -2.71489 -0.00002 0.00000 -0.00133 -0.00133 -2.71622 D7 -0.00018 0.00001 0.00000 0.00038 0.00038 0.00020 D8 2.96434 -0.00003 0.00000 0.00054 0.00054 2.96488 D9 -2.96517 0.00004 0.00000 0.00059 0.00059 -2.96458 D10 -0.00065 0.00000 0.00000 0.00075 0.00075 0.00010 D11 3.03260 0.00001 0.00000 0.00375 0.00375 3.03635 D12 -1.23850 0.00001 0.00000 0.00376 0.00376 -1.23473 D13 0.89973 0.00002 0.00000 0.00379 0.00379 0.90352 D14 -1.09613 0.00001 0.00000 0.00391 0.00391 -1.09222 D15 0.91596 0.00001 0.00000 0.00393 0.00393 0.91988 D16 3.05418 0.00002 0.00000 0.00395 0.00395 3.05813 D17 0.91138 0.00002 0.00000 0.00448 0.00448 0.91586 D18 2.92347 0.00003 0.00000 0.00450 0.00450 2.92796 D19 -1.22149 0.00003 0.00000 0.00452 0.00452 -1.21697 D20 1.04419 -0.00002 0.00000 -0.00103 -0.00103 1.04315 D21 -1.91785 -0.00003 0.00000 -0.00154 -0.00154 -1.91939 D22 2.95254 -0.00003 0.00000 -0.00140 -0.00140 2.95114 D23 -0.00949 -0.00003 0.00000 -0.00191 -0.00191 -0.01141 D24 -0.60302 -0.00001 0.00000 -0.00125 -0.00125 -0.60427 D25 2.71813 -0.00002 0.00000 -0.00176 -0.00176 2.71637 D26 -0.90911 -0.00002 0.00000 0.00317 0.00317 -0.90593 D27 -3.04145 -0.00001 0.00000 0.00278 0.00278 -3.03868 D28 1.22965 -0.00001 0.00000 0.00277 0.00277 1.23243 D29 -3.06382 -0.00001 0.00000 0.00331 0.00331 -3.06051 D30 1.08701 0.00000 0.00000 0.00292 0.00292 1.08993 D31 -0.92506 0.00000 0.00000 0.00291 0.00291 -0.92215 D32 1.21128 -0.00001 0.00000 0.00335 0.00335 1.21463 D33 -0.92107 0.00000 0.00000 0.00296 0.00295 -0.91811 D34 -2.93314 0.00000 0.00000 0.00295 0.00295 -2.93019 D35 0.00536 -0.00002 0.00000 -0.00397 -0.00397 0.00139 D36 1.78955 -0.00001 0.00000 -0.00278 -0.00278 1.78677 D37 -1.79697 -0.00001 0.00000 -0.00264 -0.00264 -1.79961 D38 -1.78097 -0.00001 0.00000 -0.00353 -0.00353 -1.78450 D39 0.00322 0.00000 0.00000 -0.00234 -0.00234 0.00088 D40 2.69989 0.00000 0.00000 -0.00220 -0.00220 2.69769 D41 1.80507 -0.00001 0.00000 -0.00329 -0.00329 1.80178 D42 -2.69393 0.00000 0.00000 -0.00210 -0.00210 -2.69603 D43 0.00274 0.00000 0.00000 -0.00196 -0.00196 0.00078 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007181 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-1.267650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037709 0.332391 0.341280 2 6 0 0.317344 0.061319 0.346470 3 6 0 -0.644263 2.721427 0.342388 4 6 0 -1.512828 1.646647 0.339382 5 1 0 -1.756092 -0.484927 0.168116 6 1 0 -2.587618 1.815287 0.164896 7 6 0 0.868405 1.026447 -1.457968 8 1 0 1.929164 0.826447 -1.245205 9 1 0 0.353867 0.253683 -2.047277 10 6 0 0.397138 2.326574 -1.460582 11 1 0 1.083190 3.160700 -1.250724 12 1 0 -0.492734 2.587785 -2.051423 13 1 0 -1.025015 3.736099 0.160722 14 1 0 0.673382 -0.962841 0.167911 15 1 0 0.315004 2.678730 0.880596 16 1 0 1.026986 0.708813 0.883915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381910 0.000000 3 C 2.421217 2.828583 0.000000 4 C 1.397502 2.421331 1.381870 0.000000 5 H 1.101848 2.151588 3.398123 2.152236 0.000000 6 H 2.152280 3.398261 2.151562 1.101843 2.445901 7 C 2.711509 2.119231 2.898691 3.047194 3.437497 8 H 3.400494 2.390986 3.568463 3.876978 4.159121 9 H 2.765481 2.401742 3.577223 3.334823 3.147291 10 C 3.046679 2.898824 2.119227 2.711114 3.897895 11 H 3.877115 3.569834 2.390619 3.400015 4.833759 12 H 3.332991 3.576192 2.402323 2.764468 3.995496 13 H 3.408518 3.916688 1.098879 2.153066 4.283876 14 H 2.153025 1.098886 3.916690 3.408570 2.476034 15 H 2.761521 2.671355 1.100765 2.167735 3.847829 16 H 2.167743 1.100767 2.671505 2.761648 3.111737 6 7 8 9 10 6 H 0.000000 7 C 3.898725 0.000000 8 H 4.833995 1.100217 0.000000 9 H 3.998081 1.099635 1.858208 0.000000 10 C 3.436911 1.382906 2.154965 2.154753 0.000000 11 H 4.157997 2.155022 2.482830 3.101154 1.100216 12 H 3.146007 2.154685 3.101273 2.482898 1.099635 13 H 2.476139 3.680682 4.378343 4.347851 2.576414 14 H 4.283938 2.576584 2.602967 2.547367 3.680836 15 H 3.111747 2.916364 3.248922 3.801948 2.368939 16 H 3.847938 2.368640 2.315365 3.041730 2.917280 11 12 13 14 15 11 H 0.000000 12 H 1.858195 0.000000 13 H 2.601497 2.548635 0.000000 14 H 4.379961 4.346518 4.996463 0.000000 15 H 2.316232 3.042606 1.852538 3.727921 0.000000 16 H 3.251398 3.802143 3.728026 1.852600 2.094636 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 1.254694 0.699296 -0.286823 2 6 0 0.382989 1.414616 0.512003 3 6 0 0.384381 -1.413966 0.512533 4 6 0 1.255481 -0.698206 -0.286489 5 1 0 1.842363 1.223606 -1.057416 6 1 0 1.843787 -1.222294 -1.056739 7 6 0 -1.456572 0.690659 -0.251570 8 1 0 -2.001505 1.239548 0.530891 9 1 0 -1.302056 1.241523 -1.190651 10 6 0 -1.455415 -0.692247 -0.252580 11 1 0 -2.000083 -1.243280 0.528557 12 1 0 -1.299236 -1.241374 -1.192401 13 1 0 0.273370 -2.497988 0.370727 14 1 0 0.271057 2.498475 0.369628 15 1 0 0.089847 -1.046881 1.507612 16 1 0 0.089103 1.047755 1.507358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762927 3.8584134 2.4540997 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 142.1992714376 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) = 0.111654704371 A.U. after 11 cycles Convg = 0.8223D-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 0.000012877 0.000010411 0.000004558 2 6 -0.000045902 0.000042164 0.000010485 3 6 0.000023275 -0.000011848 -0.000009670 4 6 0.000014438 -0.000036972 -0.000003881 5 1 -0.000017968 0.000023585 -0.000002716 6 1 -0.000000779 -0.000034146 -0.000003376 7 6 -0.000003401 -0.000029169 0.000014679 8 1 0.000003388 -0.000000637 -0.000009016 9 1 -0.000002148 0.000005419 -0.000007671 10 6 -0.000009156 0.000021675 0.000014900 11 1 0.000003868 -0.000001022 0.000003464 12 1 0.000002409 0.000002239 -0.000006949 13 1 -0.000003954 0.000002314 0.000005050 14 1 0.000008627 0.000007390 -0.000001456 15 1 0.000005964 0.000007450 -0.000007493 16 1 0.000008461 -0.000008851 -0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045902 RMS 0.000015358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069701 RMS 0.000011758 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 17 18 19 20 21 22 23 24 25 26 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 --- -0.11260 -0.00132 0.00975 0.01112 0.01537 Eigenvalues --- 0.01666 0.01765 0.02651 0.02769 0.03093 Eigenvalues --- 0.03315 0.03388 0.03634 0.04257 0.04476 Eigenvalues --- 0.04628 0.05061 0.05476 0.05866 0.07022 Eigenvalues --- 0.07999 0.08088 0.08477 0.09163 0.10429 Eigenvalues --- 0.11501 0.14825 0.15286 0.31280 0.31561 Eigenvalues --- 0.31616 0.31835 0.34079 0.34530 0.38518 Eigenvalues --- 0.38878 0.39735 0.40284 0.46460 0.48127 Eigenvalues --- 0.62867 0.93622 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D3 1 0.60617 0.58729 0.17410 0.16521 -0.15322 D42 R2 D25 D6 R7 1 -0.15195 0.13829 0.12606 -0.11503 -0.10384 RFO step: Lambda0=3.301894043D-09 Lambda=-1.32287506D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08179662 RMS(Int)= 0.00359147 Iteration 2 RMS(Cart)= 0.00445411 RMS(Int)= 0.00117105 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00117105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61143 -0.00003 0.00000 -0.01428 -0.01363 2.59781 R2 2.64090 -0.00007 0.00000 -0.00416 -0.00337 2.63752 R3 2.08219 -0.00001 0.00000 -0.00099 -0.00099 2.08120 R4 4.00477 0.00000 0.00000 -0.00729 -0.00748 3.99729 R5 2.07659 0.00000 0.00000 0.00034 0.00034 2.07694 R6 2.08015 0.00000 0.00000 0.00020 0.00020 2.08034 R7 2.61136 0.00002 0.00000 -0.00623 -0.00607 2.60529 R8 4.00476 -0.00002 0.00000 0.02066 0.02029 4.02505 R9 2.07658 0.00000 0.00000 0.00130 0.00130 2.07788 R10 2.08015 0.00000 0.00000 -0.00067 -0.00067 2.07948 R11 2.08218 0.00000 0.00000 0.00104 0.00104 2.08323 R12 2.07911 0.00000 0.00000 0.00167 0.00167 2.08078 R13 2.07801 0.00000 0.00000 0.00137 0.00137 2.07938 R14 2.61331 0.00001 0.00000 -0.00215 -0.00290 2.61041 R15 2.07911 0.00000 0.00000 0.00063 0.00063 2.07974 R16 2.07801 0.00000 0.00000 0.00005 0.00005 2.07806 A1 2.11513 0.00000 0.00000 -0.00851 -0.00897 2.10615 A2 2.08794 0.00003 0.00000 0.03731 0.03754 2.12547 A3 2.06657 -0.00003 0.00000 -0.02839 -0.02828 2.03829 A4 1.73396 0.00001 0.00000 -0.00997 -0.01238 1.72158 A5 2.09429 0.00000 0.00000 0.00621 0.00642 2.10072 A6 2.11601 0.00001 0.00000 0.01207 0.01220 2.12821 A7 1.77403 -0.00001 0.00000 -0.01141 -0.00975 1.76429 A8 1.55100 0.00000 0.00000 0.01582 0.01605 1.56705 A9 2.00279 -0.00001 0.00000 -0.01590 -0.01600 1.98679 A10 1.73362 0.00001 0.00000 0.02578 0.02340 1.75702 A11 2.09443 0.00000 0.00000 -0.00782 -0.00738 2.08705 A12 2.11606 0.00000 0.00000 0.01051 0.01051 2.12657 A13 1.77385 0.00000 0.00000 0.00155 0.00325 1.77710 A14 1.55130 0.00000 0.00000 -0.02691 -0.02687 1.52443 A15 2.00270 0.00000 0.00000 -0.00327 -0.00343 1.99927 A16 2.11501 0.00000 0.00000 0.00706 0.00613 2.12114 A17 2.06665 -0.00004 0.00000 -0.03808 -0.03782 2.02882 A18 2.08796 0.00003 0.00000 0.03307 0.03355 2.12151 A19 1.57406 0.00001 0.00000 -0.02065 -0.01807 1.55598 A20 1.58539 0.00001 0.00000 0.04908 0.05096 1.63635 A21 1.91894 -0.00001 0.00000 -0.01344 -0.01879 1.90015 A22 2.01200 0.00000 0.00000 -0.00256 -0.00266 2.00934 A23 2.09419 0.00000 0.00000 0.00483 0.00481 2.09901 A24 2.09464 0.00000 0.00000 -0.00829 -0.00775 2.08689 A25 1.91880 -0.00001 0.00000 0.00818 0.00259 1.92139 A26 1.57368 0.00000 0.00000 0.01560 0.01749 1.59118 A27 1.58599 0.00001 0.00000 -0.03025 -0.02753 1.55846 A28 2.09429 0.00000 0.00000 -0.00540 -0.00490 2.08939 A29 2.09453 0.00000 0.00000 0.00323 0.00337 2.09790 A30 2.01198 0.00000 0.00000 0.00504 0.00491 2.01689 D1 -1.04295 -0.00001 0.00000 -0.01502 -0.01343 -1.05638 D2 -2.95133 0.00000 0.00000 0.00318 0.00432 -2.94701 D3 0.60431 0.00000 0.00000 0.00015 0.00047 0.60479 D4 1.91971 -0.00001 0.00000 -0.01519 -0.01444 1.90526 D5 0.01132 0.00000 0.00000 0.00301 0.00331 0.01463 D6 -2.71622 0.00000 0.00000 -0.00002 -0.00054 -2.71676 D7 0.00020 0.00000 0.00000 -0.02624 -0.02626 -0.02605 D8 2.96488 0.00001 0.00000 -0.00975 -0.01080 2.95407 D9 -2.96458 0.00000 0.00000 -0.03261 -0.03179 -2.99637 D10 0.00010 0.00000 0.00000 -0.01611 -0.01634 -0.01624 D11 3.03635 0.00001 0.00000 0.14329 0.14351 -3.10332 D12 -1.23473 0.00001 0.00000 0.14087 0.14073 -1.09400 D13 0.90352 0.00000 0.00000 0.15005 0.14976 1.05328 D14 -1.09222 0.00000 0.00000 0.14261 0.14297 -0.94925 D15 0.91988 0.00001 0.00000 0.14019 0.14019 1.06007 D16 3.05813 0.00000 0.00000 0.14937 0.14922 -3.07584 D17 0.91586 0.00000 0.00000 0.12893 0.12929 1.04515 D18 2.92796 0.00000 0.00000 0.12652 0.12651 3.05448 D19 -1.21697 0.00000 0.00000 0.13570 0.13554 -1.08143 D20 1.04315 0.00001 0.00000 -0.01968 -0.02126 1.02189 D21 -1.91939 0.00001 0.00000 -0.02925 -0.03028 -1.94967 D22 2.95114 0.00001 0.00000 -0.00348 -0.00448 2.94666 D23 -0.01141 0.00001 0.00000 -0.01305 -0.01349 -0.02490 D24 -0.60427 0.00001 0.00000 -0.00593 -0.00617 -0.61044 D25 2.71637 0.00001 0.00000 -0.01550 -0.01519 2.70118 D26 -0.90593 0.00001 0.00000 0.15491 0.15539 -0.75054 D27 -3.03868 0.00000 0.00000 0.15218 0.15244 -2.88624 D28 1.23243 0.00000 0.00000 0.14717 0.14778 1.38020 D29 -3.06051 0.00000 0.00000 0.15363 0.15366 -2.90685 D30 1.08993 0.00000 0.00000 0.15090 0.15071 1.24064 D31 -0.92215 0.00000 0.00000 0.14589 0.14605 -0.77610 D32 1.21463 0.00001 0.00000 0.16273 0.16272 1.37735 D33 -0.91811 0.00001 0.00000 0.16000 0.15976 -0.75835 D34 -2.93019 0.00000 0.00000 0.15499 0.15510 -2.77509 D35 0.00139 0.00000 0.00000 -0.17466 -0.17378 -0.17239 D36 1.78677 0.00000 0.00000 -0.15226 -0.15249 1.63428 D37 -1.79961 0.00000 0.00000 -0.14369 -0.14254 -1.94215 D38 -1.78450 0.00000 0.00000 -0.14210 -0.14102 -1.92551 D39 0.00088 0.00000 0.00000 -0.11970 -0.11973 -0.11885 D40 2.69769 0.00000 0.00000 -0.11112 -0.10978 2.58791 D41 1.80178 0.00000 0.00000 -0.12607 -0.12631 1.67547 D42 -2.69603 0.00000 0.00000 -0.10367 -0.10502 -2.80105 D43 0.00078 0.00000 0.00000 -0.09509 -0.09508 -0.09430 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.279698 0.001800 NO RMS Displacement 0.081798 0.001200 NO Predicted change in Energy=-3.761491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014470 0.320853 0.360657 2 6 0 0.341450 0.094406 0.361477 3 6 0 -0.684417 2.718989 0.323343 4 6 0 -1.519084 1.621710 0.326563 5 1 0 -1.738934 -0.496398 0.218645 6 1 0 -2.601778 1.719937 0.143803 7 6 0 0.816963 1.006033 -1.487091 8 1 0 1.867193 0.706924 -1.345778 9 1 0 0.205858 0.303383 -2.073283 10 6 0 0.459444 2.339232 -1.432824 11 1 0 1.205371 3.092435 -1.137046 12 1 0 -0.376520 2.712988 -2.041695 13 1 0 -1.098500 3.715310 0.111375 14 1 0 0.735440 -0.919553 0.204611 15 1 0 0.265659 2.727384 0.878491 16 1 0 1.044547 0.770944 0.871249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374699 0.000000 3 C 2.421030 2.818208 0.000000 4 C 1.395717 2.407377 1.378659 0.000000 5 H 1.101324 2.167360 3.385511 2.132220 0.000000 6 H 2.126971 3.369321 2.169473 1.102395 2.379547 7 C 2.690314 2.115273 2.909645 3.020847 3.420445 8 H 3.371195 2.370187 3.653093 3.885928 4.110907 9 H 2.722787 2.447471 3.517323 3.236151 3.110434 10 C 3.076174 2.876227 2.129966 2.743147 3.949812 11 H 3.853891 3.461229 2.417333 3.424594 4.835965 12 H 3.449722 3.625974 2.385003 2.846926 4.155174 13 H 3.404635 3.904735 1.099568 2.146243 4.261472 14 H 2.150614 1.099067 3.907567 3.399378 2.510336 15 H 2.774576 2.684328 1.100411 2.170817 3.853123 16 H 2.168602 1.100870 2.661653 2.755483 3.127269 6 7 8 9 10 6 H 0.000000 7 C 3.854512 0.000000 8 H 4.818376 1.101099 0.000000 9 H 3.847715 1.100358 1.857995 0.000000 10 C 3.498622 1.381371 2.157259 2.149226 0.000000 11 H 4.244845 2.150922 2.484400 3.107149 1.100549 12 H 3.273274 2.155385 3.089149 2.479185 1.099660 13 H 2.498481 3.682971 4.468671 4.256210 2.589465 14 H 4.255306 2.564446 2.515948 2.639097 3.657464 15 H 3.126805 2.977073 3.405076 3.819990 2.351678 16 H 3.837375 2.380930 2.365597 3.097141 2.847915 11 12 13 14 15 11 H 0.000000 12 H 1.861384 0.000000 13 H 2.693390 2.482260 0.000000 14 H 4.256398 4.413355 4.985377 0.000000 15 H 2.253600 2.989998 1.850783 3.738309 0.000000 16 H 3.073830 3.778386 3.720128 1.843294 2.105795 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 1.267792 0.693409 -0.260357 2 6 0 0.392058 1.384339 0.543076 3 6 0 0.374469 -1.433007 0.475652 4 6 0 1.246206 -0.701501 -0.302599 5 1 0 1.891055 1.203118 -1.011793 6 1 0 1.845167 -1.174419 -1.098131 7 6 0 -1.421882 0.715068 -0.314872 8 1 0 -1.972633 1.364779 0.382959 9 1 0 -1.205974 1.161350 -1.297218 10 6 0 -1.494354 -0.658863 -0.191400 11 1 0 -2.012030 -1.102363 0.672617 12 1 0 -1.425710 -1.298773 -1.083059 13 1 0 0.252127 -2.509558 0.288245 14 1 0 0.285170 2.473382 0.440567 15 1 0 0.088870 -1.109811 1.488016 16 1 0 0.068222 0.995628 1.520803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4054020 3.8423599 2.4574414 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 142.2509423288 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) = 0.112569360973 A.U. after 14 cycles Convg = 0.6018D-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 -0.004603360 0.000295389 0.000748011 2 6 0.007249635 -0.006009093 -0.000362147 3 6 -0.001974567 0.003171692 0.000399535 4 6 -0.003299679 0.001214987 0.001155979 5 1 0.002567896 -0.002791759 -0.000473054 6 1 0.000410556 0.004267609 -0.000483649 7 6 0.001569370 0.000437697 -0.001594460 8 1 -0.000616320 0.000090189 0.001070582 9 1 0.000387992 -0.000357799 0.000762127 10 6 0.000032634 -0.000002219 -0.001158228 11 1 -0.000372633 0.000221554 -0.000925957 12 1 -0.000375779 -0.000040999 0.000845093 13 1 0.000499797 0.000110128 -0.000086082 14 1 -0.000587719 -0.000890675 0.000078800 15 1 -0.000241253 -0.000883335 0.000478175 16 1 -0.000646571 0.001166635 -0.000454724 ------------------------------------------------------------------- Cartesian Forces: Max 0.007249635 RMS 0.001973697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007640138 RMS 0.001484495 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 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 --- -0.11400 0.00117 0.00975 0.01119 0.01575 Eigenvalues --- 0.01631 0.01774 0.02627 0.02766 0.03082 Eigenvalues --- 0.03310 0.03392 0.03620 0.04246 0.04540 Eigenvalues --- 0.04647 0.04988 0.05432 0.05966 0.07006 Eigenvalues --- 0.08085 0.08104 0.08434 0.09880 0.10433 Eigenvalues --- 0.11504 0.14832 0.15211 0.31280 0.31552 Eigenvalues --- 0.31621 0.31833 0.34083 0.34529 0.38537 Eigenvalues --- 0.38879 0.39813 0.40294 0.46663 0.48168 Eigenvalues --- 0.62795 0.93578 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 -0.60278 -0.58765 -0.17431 -0.16745 0.15546 D3 R2 D25 D6 R7 1 0.15032 -0.13829 -0.13259 0.11751 0.11087 RFO step: Lambda0=2.469015319D-05 Lambda=-1.47219650D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03870369 RMS(Int)= 0.00081846 Iteration 2 RMS(Cart)= 0.00097544 RMS(Int)= 0.00026367 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59781 0.00603 0.00000 0.01712 0.01733 2.61513 R2 2.63752 0.00764 0.00000 0.00354 0.00365 2.64117 R3 2.08120 0.00044 0.00000 0.00111 0.00111 2.08232 R4 3.99729 0.00042 0.00000 -0.01236 -0.01237 3.98492 R5 2.07694 0.00060 0.00000 -0.00061 -0.00061 2.07632 R6 2.08034 0.00009 0.00000 0.00014 0.00014 2.08048 R7 2.60529 0.00087 0.00000 0.00703 0.00694 2.61223 R8 4.02505 0.00168 0.00000 -0.00468 -0.00475 4.02030 R9 2.07788 -0.00007 0.00000 -0.00135 -0.00135 2.07654 R10 2.07948 0.00003 0.00000 0.00028 0.00028 2.07975 R11 2.08323 0.00006 0.00000 -0.00046 -0.00046 2.08276 R12 2.08078 -0.00047 0.00000 -0.00165 -0.00165 2.07913 R13 2.07938 -0.00039 0.00000 -0.00148 -0.00148 2.07790 R14 2.61041 0.00161 0.00000 0.00325 0.00316 2.61357 R15 2.07974 -0.00035 0.00000 -0.00093 -0.00093 2.07881 R16 2.07806 -0.00020 0.00000 -0.00082 -0.00082 2.07723 A1 2.10615 0.00041 0.00000 0.00791 0.00794 2.11409 A2 2.12547 -0.00417 0.00000 -0.04261 -0.04263 2.08284 A3 2.03829 0.00368 0.00000 0.03353 0.03347 2.07175 A4 1.72158 -0.00154 0.00000 0.00562 0.00500 1.72658 A5 2.10072 0.00043 0.00000 -0.00401 -0.00410 2.09662 A6 2.12821 -0.00084 0.00000 -0.01680 -0.01667 2.11154 A7 1.76429 0.00120 0.00000 0.01100 0.01142 1.77571 A8 1.56705 -0.00007 0.00000 -0.00850 -0.00843 1.55861 A9 1.98679 0.00060 0.00000 0.01751 0.01748 2.00427 A10 1.75702 -0.00079 0.00000 -0.01426 -0.01469 1.74233 A11 2.08705 0.00003 0.00000 0.00462 0.00470 2.09175 A12 2.12657 -0.00009 0.00000 -0.00977 -0.00977 2.11680 A13 1.77710 0.00041 0.00000 -0.00285 -0.00246 1.77464 A14 1.52443 0.00024 0.00000 0.01726 0.01717 1.54160 A15 1.99927 0.00013 0.00000 0.00531 0.00529 2.00456 A16 2.12114 -0.00030 0.00000 -0.00283 -0.00312 2.11802 A17 2.02882 0.00449 0.00000 0.04097 0.04097 2.06979 A18 2.12151 -0.00430 0.00000 -0.04038 -0.04023 2.08127 A19 1.55598 -0.00103 0.00000 0.00537 0.00598 1.56196 A20 1.63635 -0.00077 0.00000 -0.02747 -0.02721 1.60915 A21 1.90015 0.00117 0.00000 0.01195 0.01092 1.91107 A22 2.00934 -0.00004 0.00000 0.00248 0.00241 2.01175 A23 2.09901 0.00019 0.00000 -0.00300 -0.00311 2.09590 A24 2.08689 0.00007 0.00000 0.00466 0.00490 2.09179 A25 1.92139 0.00122 0.00000 0.00533 0.00421 1.92560 A26 1.59118 0.00005 0.00000 -0.00704 -0.00677 1.58441 A27 1.55846 -0.00126 0.00000 0.00224 0.00285 1.56132 A28 2.08939 -0.00052 0.00000 0.00122 0.00138 2.09078 A29 2.09790 0.00066 0.00000 0.00297 0.00296 2.10086 A30 2.01689 -0.00019 0.00000 -0.00495 -0.00499 2.01190 D1 -1.05638 0.00065 0.00000 0.00581 0.00612 -1.05025 D2 -2.94701 0.00008 0.00000 -0.00986 -0.00959 -2.95660 D3 0.60479 -0.00059 0.00000 -0.00428 -0.00423 0.60055 D4 1.90526 0.00052 0.00000 0.00139 0.00158 1.90684 D5 0.01463 -0.00005 0.00000 -0.01427 -0.01413 0.00049 D6 -2.71676 -0.00072 0.00000 -0.00869 -0.00878 -2.72554 D7 -0.02605 -0.00008 0.00000 0.00894 0.00895 -0.01710 D8 2.95407 -0.00117 0.00000 -0.01005 -0.01062 2.94346 D9 -2.99637 0.00081 0.00000 0.02063 0.02104 -2.97533 D10 -0.01624 -0.00028 0.00000 0.00164 0.00147 -0.01478 D11 -3.10332 -0.00070 0.00000 -0.06837 -0.06823 3.11164 D12 -1.09400 -0.00082 0.00000 -0.06592 -0.06581 -1.15981 D13 1.05328 -0.00073 0.00000 -0.06958 -0.06949 0.98379 D14 -0.94925 -0.00039 0.00000 -0.06733 -0.06725 -1.01650 D15 1.06007 -0.00051 0.00000 -0.06489 -0.06483 0.99524 D16 -3.07584 -0.00042 0.00000 -0.06855 -0.06851 3.13884 D17 1.04515 0.00031 0.00000 -0.05032 -0.05024 0.99491 D18 3.05448 0.00019 0.00000 -0.04787 -0.04782 3.00665 D19 -1.08143 0.00028 0.00000 -0.05153 -0.05150 -1.13293 D20 1.02189 -0.00061 0.00000 0.00698 0.00668 1.02857 D21 -1.94967 -0.00030 0.00000 0.01927 0.01886 -1.93082 D22 2.94666 -0.00063 0.00000 -0.00422 -0.00433 2.94234 D23 -0.02490 -0.00032 0.00000 0.00807 0.00785 -0.01705 D24 -0.61044 -0.00039 0.00000 -0.00245 -0.00243 -0.61287 D25 2.70118 -0.00008 0.00000 0.00984 0.00974 2.71092 D26 -0.75054 -0.00077 0.00000 -0.06946 -0.06932 -0.81986 D27 -2.88624 -0.00053 0.00000 -0.06902 -0.06887 -2.95511 D28 1.38020 -0.00032 0.00000 -0.06414 -0.06395 1.31626 D29 -2.90685 -0.00066 0.00000 -0.06807 -0.06810 -2.97495 D30 1.24064 -0.00042 0.00000 -0.06763 -0.06766 1.17299 D31 -0.77610 -0.00021 0.00000 -0.06275 -0.06273 -0.83883 D32 1.37735 -0.00086 0.00000 -0.07698 -0.07701 1.30034 D33 -0.75835 -0.00062 0.00000 -0.07654 -0.07657 -0.83491 D34 -2.77509 -0.00041 0.00000 -0.07166 -0.07164 -2.84673 D35 -0.17239 -0.00044 0.00000 0.07600 0.07638 -0.09601 D36 1.63428 0.00017 0.00000 0.07135 0.07139 1.70567 D37 -1.94215 0.00001 0.00000 0.06818 0.06848 -1.87367 D38 -1.92551 -0.00002 0.00000 0.06285 0.06318 -1.86233 D39 -0.11885 0.00059 0.00000 0.05819 0.05820 -0.06065 D40 2.58791 0.00043 0.00000 0.05502 0.05529 2.64320 D41 1.67547 -0.00057 0.00000 0.05199 0.05207 1.72754 D42 -2.80105 0.00004 0.00000 0.04733 0.04708 -2.75397 D43 -0.09430 -0.00012 0.00000 0.04417 0.04418 -0.05012 Item Value Threshold Converged? Maximum Force 0.007640 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.130978 0.001800 NO RMS Displacement 0.038693 0.001200 NO Predicted change in Energy=-8.147816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024943 0.326980 0.350887 2 6 0 0.336108 0.076720 0.349786 3 6 0 -0.669518 2.724518 0.335125 4 6 0 -1.519235 1.634189 0.333676 5 1 0 -1.727285 -0.506549 0.189147 6 1 0 -2.593925 1.789248 0.144644 7 6 0 0.838961 1.010274 -1.472945 8 1 0 1.895499 0.756549 -1.300169 9 1 0 0.268687 0.273210 -2.056548 10 6 0 0.429317 2.330928 -1.443554 11 1 0 1.151099 3.121578 -1.190512 12 1 0 -0.435704 2.657847 -2.037827 13 1 0 -1.067763 3.728524 0.132996 14 1 0 0.708999 -0.944141 0.188450 15 1 0 0.281772 2.706966 0.888266 16 1 0 1.036152 0.747741 0.871076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383868 0.000000 3 C 2.423791 2.832372 0.000000 4 C 1.397647 2.422451 1.382330 0.000000 5 H 1.101914 2.150255 3.402936 2.155675 0.000000 6 H 2.154639 3.399990 2.148106 1.102151 2.454329 7 C 2.695809 2.108727 2.912603 3.035496 3.413051 8 H 3.382233 2.369857 3.623038 3.885886 4.115586 9 H 2.733516 2.415284 3.550948 3.280563 3.104041 10 C 3.057891 2.882050 2.127452 2.727791 3.920194 11 H 3.862751 3.508260 2.408293 3.415576 4.832376 12 H 3.389114 3.599806 2.385375 2.801060 4.079338 13 H 3.408784 3.918358 1.098856 2.151821 4.286486 14 H 2.156082 1.098742 3.921847 3.410851 2.475271 15 H 2.767781 2.685351 1.100556 2.168419 3.853797 16 H 2.166968 1.100942 2.665371 2.757642 3.110442 6 7 8 9 10 6 H 0.000000 7 C 3.874029 0.000000 8 H 4.827928 1.100228 0.000000 9 H 3.916397 1.099576 1.858021 0.000000 10 C 3.457714 1.383040 2.156136 2.153083 0.000000 11 H 4.193204 2.152859 2.481838 3.105135 1.100058 12 H 3.189916 2.158324 3.097351 2.486566 1.099225 13 H 2.467812 3.688296 4.434809 4.303416 2.584576 14 H 4.287499 2.568435 2.552668 2.591492 3.669842 15 H 3.108828 2.960496 3.346265 3.820374 2.366550 16 H 3.845764 2.366905 2.335136 3.063521 2.869189 11 12 13 14 15 11 H 0.000000 12 H 1.857668 0.000000 13 H 2.653942 2.501663 0.000000 14 H 4.315908 4.386453 4.999376 0.000000 15 H 2.291059 3.013171 1.853445 3.742038 0.000000 16 H 3.146182 3.778436 3.722404 1.853503 2.099511 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 1.229896 0.747725 -0.272530 2 6 0 0.321967 1.416646 0.529532 3 6 0 0.441880 -1.412945 0.492517 4 6 0 1.280848 -0.648782 -0.296802 5 1 0 1.800546 1.311323 -1.028130 6 1 0 1.879396 -1.141183 -1.080394 7 6 0 -1.464009 0.647320 -0.286039 8 1 0 -2.039004 1.227116 0.451334 9 1 0 -1.291555 1.151224 -1.248020 10 6 0 -1.444509 -0.733968 -0.219224 11 1 0 -1.958098 -1.248555 0.606339 12 1 0 -1.304382 -1.332529 -1.130479 13 1 0 0.367138 -2.495971 0.322361 14 1 0 0.173931 2.498886 0.410892 15 1 0 0.145218 -1.081310 1.499112 16 1 0 0.030374 1.015017 1.512254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727975 3.8609108 2.4533077 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 142.1938876102 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) = 0.111812988458 A.U. after 13 cycles Convg = 0.7490D-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 0.001027279 0.000121649 -0.000346995 2 6 -0.001541533 0.001121443 -0.000013432 3 6 0.000445099 -0.000943077 -0.000017359 4 6 0.000476261 -0.000063233 -0.000489574 5 1 -0.000355054 0.000476119 0.000145250 6 1 -0.000022674 -0.000639027 0.000263645 7 6 0.000044811 -0.000052628 0.000428140 8 1 0.000218767 0.000130772 0.000049071 9 1 0.000183989 -0.000131061 -0.000277481 10 6 -0.000524299 0.000461369 0.000464462 11 1 0.000028206 0.000178598 -0.000355057 12 1 -0.000175111 -0.000387526 -0.000202193 13 1 0.000233308 0.000077395 0.000080481 14 1 -0.000218323 -0.000039584 0.000011972 15 1 -0.000035041 -0.000037294 0.000084266 16 1 0.000214314 -0.000273916 0.000174804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541533 RMS 0.000432534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001417891 RMS 0.000291112 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 21 22 24 25 26 27 28 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 --- -0.11284 -0.00117 0.00982 0.01081 0.01565 Eigenvalues --- 0.01737 0.01754 0.02650 0.02782 0.03073 Eigenvalues --- 0.03312 0.03390 0.03633 0.04301 0.04580 Eigenvalues --- 0.04684 0.05032 0.05479 0.05994 0.07005 Eigenvalues --- 0.07960 0.08131 0.08351 0.10175 0.10479 Eigenvalues --- 0.11502 0.14859 0.15282 0.31285 0.31558 Eigenvalues --- 0.31628 0.31835 0.34091 0.34532 0.38538 Eigenvalues --- 0.38879 0.39804 0.40316 0.46683 0.48234 Eigenvalues --- 0.64129 0.93807 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 0.60790 0.58193 0.17297 0.16867 -0.15580 D3 D25 R2 D6 R7 1 -0.14899 0.13477 0.13385 -0.11771 -0.11092 RFO step: Lambda0=1.165742467D-06 Lambda=-1.59776868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08264940 RMS(Int)= 0.00359050 Iteration 2 RMS(Cart)= 0.00448646 RMS(Int)= 0.00118868 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00118868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61513 -0.00137 0.00000 -0.01798 -0.01773 2.59740 R2 2.64117 -0.00142 0.00000 -0.00621 -0.00539 2.63578 R3 2.08232 -0.00016 0.00000 -0.00016 -0.00016 2.08216 R4 3.98492 -0.00001 0.00000 0.02520 0.02475 4.00967 R5 2.07632 -0.00004 0.00000 0.00179 0.00179 2.07811 R6 2.08048 0.00005 0.00000 0.00043 0.00043 2.08091 R7 2.61223 -0.00038 0.00000 -0.00953 -0.00893 2.60330 R8 4.02030 -0.00038 0.00000 -0.01113 -0.01124 4.00906 R9 2.07654 -0.00003 0.00000 -0.00019 -0.00019 2.07635 R10 2.07975 0.00001 0.00000 -0.00022 -0.00022 2.07953 R11 2.08276 -0.00011 0.00000 -0.00061 -0.00061 2.08216 R12 2.07913 0.00019 0.00000 0.00276 0.00276 2.08189 R13 2.07790 0.00014 0.00000 0.00155 0.00155 2.07945 R14 2.61357 -0.00001 0.00000 -0.00296 -0.00377 2.60979 R15 2.07881 0.00007 0.00000 0.00078 0.00078 2.07959 R16 2.07723 0.00013 0.00000 0.00160 0.00160 2.07883 A1 2.11409 -0.00006 0.00000 0.00456 0.00351 2.11760 A2 2.08284 0.00066 0.00000 0.02749 0.02773 2.11057 A3 2.07175 -0.00056 0.00000 -0.02562 -0.02564 2.04612 A4 1.72658 0.00024 0.00000 0.03181 0.02927 1.75586 A5 2.09662 -0.00015 0.00000 -0.01038 -0.00988 2.08674 A6 2.11154 0.00010 0.00000 0.01297 0.01298 2.12452 A7 1.77571 -0.00010 0.00000 -0.00683 -0.00503 1.77067 A8 1.55861 0.00010 0.00000 -0.01817 -0.01822 1.54039 A9 2.00427 -0.00004 0.00000 -0.00564 -0.00587 1.99840 A10 1.74233 0.00014 0.00000 -0.00703 -0.00925 1.73308 A11 2.09175 -0.00001 0.00000 0.00336 0.00354 2.09529 A12 2.11680 0.00006 0.00000 0.00700 0.00697 2.12377 A13 1.77464 -0.00019 0.00000 -0.01532 -0.01382 1.76083 A14 1.54160 0.00010 0.00000 0.00208 0.00229 1.54389 A15 2.00456 -0.00007 0.00000 -0.00220 -0.00237 2.00219 A16 2.11802 0.00005 0.00000 0.00080 0.00021 2.11823 A17 2.06979 -0.00065 0.00000 -0.02482 -0.02485 2.04494 A18 2.08127 0.00063 0.00000 0.02855 0.02869 2.10997 A19 1.56196 0.00026 0.00000 0.02548 0.02766 1.58962 A20 1.60915 0.00002 0.00000 -0.03818 -0.03552 1.57362 A21 1.91107 -0.00017 0.00000 0.01829 0.01253 1.92360 A22 2.01175 -0.00001 0.00000 -0.00008 -0.00008 2.01167 A23 2.09590 -0.00005 0.00000 -0.00947 -0.00929 2.08660 A24 2.09179 0.00002 0.00000 0.00671 0.00710 2.09889 A25 1.92560 -0.00039 0.00000 -0.00917 -0.01461 1.91100 A26 1.58441 0.00013 0.00000 -0.03212 -0.02972 1.55469 A27 1.56132 0.00041 0.00000 0.03403 0.03614 1.59745 A28 2.09078 0.00007 0.00000 0.00630 0.00627 2.09704 A29 2.10086 -0.00018 0.00000 -0.00838 -0.00798 2.09288 A30 2.01190 0.00007 0.00000 0.00573 0.00582 2.01772 D1 -1.05025 -0.00020 0.00000 0.02529 0.02669 -1.02356 D2 -2.95660 -0.00018 0.00000 0.01612 0.01701 -2.93958 D3 0.60055 0.00008 0.00000 0.02600 0.02614 0.62669 D4 1.90684 -0.00005 0.00000 0.06316 0.06428 1.97112 D5 0.00049 -0.00003 0.00000 0.05398 0.05461 0.05510 D6 -2.72554 0.00024 0.00000 0.06386 0.06373 -2.66181 D7 -0.01710 0.00011 0.00000 0.02460 0.02464 0.00754 D8 2.94346 0.00037 0.00000 0.05630 0.05507 2.99853 D9 -2.97533 -0.00017 0.00000 -0.01850 -0.01702 -2.99235 D10 -0.01478 0.00010 0.00000 0.01321 0.01342 -0.00136 D11 3.11164 0.00000 0.00000 -0.15121 -0.15119 2.96045 D12 -1.15981 -0.00001 0.00000 -0.15063 -0.15112 -1.31093 D13 0.98379 -0.00002 0.00000 -0.15530 -0.15585 0.82794 D14 -1.01650 -0.00012 0.00000 -0.15334 -0.15302 -1.16952 D15 0.99524 -0.00012 0.00000 -0.15276 -0.15295 0.84229 D16 3.13884 -0.00014 0.00000 -0.15743 -0.15768 2.98116 D17 0.99491 -0.00014 0.00000 -0.16376 -0.16333 0.83159 D18 3.00665 -0.00015 0.00000 -0.16319 -0.16325 2.84340 D19 -1.13293 -0.00016 0.00000 -0.16785 -0.16799 -1.30092 D20 1.02857 0.00026 0.00000 0.01457 0.01324 1.04182 D21 -1.93082 0.00013 0.00000 -0.01191 -0.01277 -1.94359 D22 2.94234 0.00012 0.00000 -0.00749 -0.00837 2.93396 D23 -0.01705 -0.00001 0.00000 -0.03396 -0.03439 -0.05145 D24 -0.61287 0.00004 0.00000 0.01495 0.01483 -0.59804 D25 2.71092 -0.00009 0.00000 -0.01152 -0.01119 2.69973 D26 -0.81986 -0.00012 0.00000 -0.14175 -0.14142 -0.96127 D27 -2.95511 -0.00016 0.00000 -0.13199 -0.13226 -3.08737 D28 1.31626 -0.00023 0.00000 -0.13821 -0.13792 1.17834 D29 -2.97495 -0.00009 0.00000 -0.13755 -0.13738 -3.11232 D30 1.17299 -0.00013 0.00000 -0.12779 -0.12822 1.04477 D31 -0.83883 -0.00020 0.00000 -0.13401 -0.13387 -0.97271 D32 1.30034 -0.00003 0.00000 -0.13475 -0.13457 1.16577 D33 -0.83491 -0.00007 0.00000 -0.12500 -0.12541 -0.96033 D34 -2.84673 -0.00014 0.00000 -0.13121 -0.13107 -2.97781 D35 -0.09601 0.00030 0.00000 0.17563 0.17516 0.07915 D36 1.70567 0.00024 0.00000 0.13214 0.13122 1.83689 D37 -1.87367 0.00014 0.00000 0.14306 0.14350 -1.73017 D38 -1.86233 0.00012 0.00000 0.13620 0.13672 -1.72561 D39 -0.06065 0.00005 0.00000 0.09272 0.09278 0.03213 D40 2.64320 -0.00004 0.00000 0.10363 0.10506 2.74825 D41 1.72754 0.00022 0.00000 0.14340 0.14247 1.87000 D42 -2.75397 0.00016 0.00000 0.09991 0.09852 -2.65544 D43 -0.05012 0.00006 0.00000 0.11083 0.11080 0.06068 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.328498 0.001800 NO RMS Displacement 0.082342 0.001200 NO Predicted change in Energy=-9.473439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048193 0.338201 0.335757 2 6 0 0.295622 0.049522 0.329676 3 6 0 -0.632059 2.719432 0.343880 4 6 0 -1.506979 1.655335 0.347143 5 1 0 -1.798636 -0.455920 0.193492 6 1 0 -2.589127 1.812304 0.211694 7 6 0 0.900153 1.042082 -1.445574 8 1 0 1.961863 0.890277 -1.193687 9 1 0 0.442520 0.245080 -2.050745 10 6 0 0.383599 2.322523 -1.475919 11 1 0 1.036144 3.186614 -1.279524 12 1 0 -0.522714 2.534703 -2.062207 13 1 0 -1.003358 3.736485 0.156777 14 1 0 0.628662 -0.979119 0.128931 15 1 0 0.338025 2.671657 0.861199 16 1 0 1.022700 0.665403 0.881603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374486 0.000000 3 C 2.417332 2.826520 0.000000 4 C 1.394796 2.414189 1.377606 0.000000 5 H 1.101831 2.158688 3.386205 2.136836 0.000000 6 H 2.136082 3.382764 2.161127 1.101830 2.402092 7 C 2.732150 2.121827 2.891941 3.063364 3.494855 8 H 3.421173 2.409121 3.526805 3.871994 4.228223 9 H 2.815366 2.392954 3.607128 3.396945 3.248196 10 C 3.044624 2.904213 2.121501 2.709794 3.907535 11 H 3.881629 3.602672 2.374152 3.385016 4.844977 12 H 3.294082 3.544982 2.415644 2.747186 3.957269 13 H 3.403289 3.912920 1.098757 2.149665 4.267326 14 H 2.142417 1.099689 3.913426 3.398371 2.483884 15 H 2.764545 2.675801 1.100437 2.168226 3.846153 16 H 2.166474 1.101170 2.691915 2.768553 3.113005 6 7 8 9 10 6 H 0.000000 7 C 3.938890 0.000000 8 H 4.851468 1.101690 0.000000 9 H 4.094595 1.100396 1.859901 0.000000 10 C 3.456221 1.381043 2.149861 2.156309 0.000000 11 H 4.153919 2.155246 2.477395 3.098354 1.100472 12 H 3.156350 2.152371 3.103479 2.484790 1.100070 13 H 2.494023 3.667518 4.326337 4.376486 2.566833 14 H 4.260640 2.576437 2.649790 2.506850 3.679191 15 H 3.119064 2.879706 3.167447 3.791914 2.363492 16 H 3.848305 2.360648 2.288979 3.018600 2.951679 11 12 13 14 15 11 H 0.000000 12 H 1.862154 0.000000 13 H 2.554386 2.568888 0.000000 14 H 4.416233 4.298103 4.990109 0.000000 15 H 2.309814 3.050561 1.851857 3.734816 0.000000 16 H 3.320716 3.814262 3.749910 1.851009 2.119965 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 1.260649 0.690678 -0.288435 2 6 0 0.391094 1.417755 0.489026 3 6 0 0.375407 -1.408555 0.519690 4 6 0 1.256639 -0.704000 -0.270773 5 1 0 1.889414 1.183529 -1.047239 6 1 0 1.881860 -1.218376 -1.018134 7 6 0 -1.470706 0.690081 -0.222549 8 1 0 -2.004935 1.192589 0.599525 9 1 0 -1.355837 1.285209 -1.140971 10 6 0 -1.453098 -0.689629 -0.280609 11 1 0 -1.994874 -1.281527 0.472501 12 1 0 -1.266658 -1.196035 -1.239227 13 1 0 0.252941 -2.491125 0.377173 14 1 0 0.283303 2.498527 0.316896 15 1 0 0.056794 -1.035158 1.504588 16 1 0 0.098072 1.084390 1.496786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4031925 3.8417438 2.4456387 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 142.2066327557 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) = 0.112095745324 A.U. after 14 cycles Convg = 0.5963D-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 -0.005664773 -0.001225612 0.002266054 2 6 0.007194660 -0.004832663 0.000742031 3 6 0.000325683 0.003815629 -0.000845390 4 6 -0.003819351 0.000933181 0.002029231 5 1 0.001579366 -0.001777398 -0.001678343 6 1 0.000167928 0.002613819 -0.001184502 7 6 0.001398143 -0.000240708 -0.001920525 8 1 -0.000911168 -0.000513014 -0.000092410 9 1 -0.000211016 0.000334483 0.000824299 10 6 -0.000271741 -0.000047015 -0.000492847 11 1 -0.000157501 -0.000081704 -0.000359644 12 1 0.000578794 0.000431883 -0.000001100 13 1 -0.000357832 0.000420047 0.000819271 14 1 0.000644412 -0.000013082 0.000165575 15 1 -0.000006995 -0.000560762 0.000303916 16 1 -0.000488609 0.000742917 -0.000575619 ------------------------------------------------------------------- Cartesian Forces: Max 0.007194660 RMS 0.001923930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007124655 RMS 0.001329376 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 24 25 26 27 28 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 --- -0.11307 0.00167 0.00922 0.00994 0.01554 Eigenvalues --- 0.01649 0.01764 0.02661 0.02778 0.03127 Eigenvalues --- 0.03305 0.03411 0.03617 0.04350 0.04578 Eigenvalues --- 0.04732 0.05190 0.05507 0.06054 0.07000 Eigenvalues --- 0.08059 0.08116 0.08665 0.10402 0.11004 Eigenvalues --- 0.11579 0.14834 0.15367 0.31301 0.31563 Eigenvalues --- 0.31662 0.31838 0.34157 0.34545 0.38581 Eigenvalues --- 0.38879 0.39867 0.40455 0.46874 0.48463 Eigenvalues --- 0.65449 0.94034 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 0.60646 0.58729 0.17140 0.16532 -0.15395 D3 R2 D25 D6 R7 1 -0.14778 0.13620 0.12770 -0.11066 -0.10739 RFO step: Lambda0=1.263544195D-05 Lambda=-8.17517381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02880154 RMS(Int)= 0.00047340 Iteration 2 RMS(Cart)= 0.00055801 RMS(Int)= 0.00015691 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59740 0.00712 0.00000 0.01278 0.01275 2.61016 R2 2.63578 0.00669 0.00000 0.00517 0.00522 2.64100 R3 2.08216 0.00042 0.00000 0.00011 0.00011 2.08226 R4 4.00967 0.00092 0.00000 -0.00094 -0.00101 4.00866 R5 2.07811 0.00018 0.00000 -0.00136 -0.00136 2.07675 R6 2.08091 -0.00020 0.00000 -0.00076 -0.00076 2.08015 R7 2.60330 0.00278 0.00000 0.00763 0.00770 2.61100 R8 4.00906 0.00177 0.00000 -0.00735 -0.00732 4.00174 R9 2.07635 0.00037 0.00000 0.00016 0.00016 2.07651 R10 2.07953 0.00016 0.00000 0.00073 0.00073 2.08026 R11 2.08216 0.00035 0.00000 0.00006 0.00006 2.08222 R12 2.08189 -0.00083 0.00000 -0.00266 -0.00266 2.07924 R13 2.07945 -0.00061 0.00000 -0.00134 -0.00134 2.07811 R14 2.60979 0.00160 0.00000 0.00387 0.00382 2.61361 R15 2.07959 -0.00022 0.00000 -0.00036 -0.00036 2.07923 R16 2.07883 -0.00039 0.00000 -0.00067 -0.00067 2.07816 A1 2.11760 0.00010 0.00000 -0.00155 -0.00178 2.11582 A2 2.11057 -0.00263 0.00000 -0.02252 -0.02261 2.08797 A3 2.04612 0.00240 0.00000 0.01983 0.01961 2.06573 A4 1.75586 -0.00155 0.00000 -0.01724 -0.01751 1.73835 A5 2.08674 0.00058 0.00000 0.00636 0.00638 2.09312 A6 2.12452 -0.00021 0.00000 -0.00709 -0.00708 2.11744 A7 1.77067 0.00053 0.00000 0.00281 0.00307 1.77374 A8 1.54039 0.00020 0.00000 0.00672 0.00661 1.54700 A9 1.99840 -0.00002 0.00000 0.00404 0.00401 2.00242 A10 1.73308 -0.00074 0.00000 -0.00042 -0.00064 1.73244 A11 2.09529 -0.00011 0.00000 -0.00024 -0.00033 2.09496 A12 2.12377 -0.00016 0.00000 -0.00817 -0.00817 2.11561 A13 1.76083 0.00097 0.00000 0.01330 0.01346 1.77428 A14 1.54389 0.00024 0.00000 0.00867 0.00869 1.55258 A15 2.00219 0.00012 0.00000 0.00039 0.00023 2.00242 A16 2.11823 -0.00034 0.00000 -0.00373 -0.00379 2.11444 A17 2.04494 0.00284 0.00000 0.02171 0.02154 2.06648 A18 2.10997 -0.00261 0.00000 -0.02140 -0.02150 2.08847 A19 1.58962 -0.00093 0.00000 -0.01268 -0.01246 1.57716 A20 1.57362 -0.00053 0.00000 0.00534 0.00564 1.57926 A21 1.92360 0.00117 0.00000 -0.00277 -0.00335 1.92024 A22 2.01167 -0.00007 0.00000 0.00073 0.00070 2.01237 A23 2.08660 0.00010 0.00000 0.00682 0.00681 2.09342 A24 2.09889 0.00005 0.00000 -0.00318 -0.00315 2.09574 A25 1.91100 0.00119 0.00000 0.00643 0.00594 1.91693 A26 1.55469 -0.00009 0.00000 0.01533 0.01557 1.57026 A27 1.59745 -0.00074 0.00000 -0.00501 -0.00484 1.59262 A28 2.09704 -0.00042 0.00000 -0.00204 -0.00218 2.09486 A29 2.09288 0.00042 0.00000 0.00055 0.00061 2.09349 A30 2.01772 -0.00018 0.00000 -0.00575 -0.00579 2.01193 D1 -1.02356 0.00049 0.00000 -0.01505 -0.01498 -1.03854 D2 -2.93958 0.00065 0.00000 -0.00948 -0.00948 -2.94907 D3 0.62669 -0.00031 0.00000 -0.01962 -0.01969 0.60700 D4 1.97112 -0.00037 0.00000 -0.04821 -0.04791 1.92321 D5 0.05510 -0.00020 0.00000 -0.04264 -0.04241 0.01269 D6 -2.66181 -0.00116 0.00000 -0.05278 -0.05262 -2.71443 D7 0.00754 -0.00011 0.00000 -0.00388 -0.00387 0.00368 D8 2.99853 -0.00116 0.00000 -0.03113 -0.03160 2.96693 D9 -2.99235 0.00111 0.00000 0.03147 0.03205 -2.96031 D10 -0.00136 0.00007 0.00000 0.00422 0.00431 0.00295 D11 2.96045 0.00009 0.00000 0.05325 0.05325 3.01370 D12 -1.31093 -0.00001 0.00000 0.05394 0.05389 -1.25703 D13 0.82794 0.00010 0.00000 0.05215 0.05212 0.88006 D14 -1.16952 0.00034 0.00000 0.05482 0.05486 -1.11466 D15 0.84229 0.00024 0.00000 0.05552 0.05550 0.89779 D16 2.98116 0.00034 0.00000 0.05372 0.05373 3.03489 D17 0.83159 0.00039 0.00000 0.06052 0.06057 0.89215 D18 2.84340 0.00029 0.00000 0.06122 0.06121 2.90461 D19 -1.30092 0.00040 0.00000 0.05943 0.05944 -1.24148 D20 1.04182 -0.00055 0.00000 0.00335 0.00330 1.04512 D21 -1.94359 0.00006 0.00000 0.02786 0.02767 -1.91592 D22 2.93396 0.00009 0.00000 0.01910 0.01908 2.95304 D23 -0.05145 0.00070 0.00000 0.04360 0.04345 -0.00800 D24 -0.59804 -0.00034 0.00000 -0.00504 -0.00494 -0.60299 D25 2.69973 0.00026 0.00000 0.01947 0.01942 2.71916 D26 -0.96127 -0.00038 0.00000 0.03392 0.03389 -0.92738 D27 -3.08737 -0.00013 0.00000 0.02860 0.02851 -3.05886 D28 1.17834 0.00005 0.00000 0.03399 0.03396 1.21230 D29 -3.11232 -0.00033 0.00000 0.03004 0.03007 -3.08226 D30 1.04477 -0.00008 0.00000 0.02472 0.02468 1.06945 D31 -0.97271 0.00010 0.00000 0.03011 0.03013 -0.94258 D32 1.16577 -0.00056 0.00000 0.02712 0.02710 1.19286 D33 -0.96033 -0.00030 0.00000 0.02180 0.02172 -0.93861 D34 -2.97781 -0.00012 0.00000 0.02719 0.02716 -2.95064 D35 0.07915 -0.00051 0.00000 -0.05148 -0.05158 0.02757 D36 1.83689 -0.00003 0.00000 -0.02907 -0.02920 1.80768 D37 -1.73017 -0.00059 0.00000 -0.04981 -0.04982 -1.77999 D38 -1.72561 -0.00017 0.00000 -0.03716 -0.03710 -1.76271 D39 0.03213 0.00030 0.00000 -0.01474 -0.01473 0.01740 D40 2.74825 -0.00025 0.00000 -0.03549 -0.03534 2.71291 D41 1.87000 -0.00035 0.00000 -0.04822 -0.04833 1.82168 D42 -2.65544 0.00013 0.00000 -0.02581 -0.02596 -2.68140 D43 0.06068 -0.00043 0.00000 -0.04656 -0.04657 0.01411 Item Value Threshold Converged? Maximum Force 0.007125 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.121364 0.001800 NO RMS Displacement 0.028898 0.001200 NO Predicted change in Energy=-4.296927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041189 0.333980 0.340635 2 6 0 0.312006 0.057107 0.344010 3 6 0 -0.638444 2.720948 0.343794 4 6 0 -1.511475 1.650032 0.342673 5 1 0 -1.763295 -0.479571 0.164983 6 1 0 -2.586149 1.822809 0.171434 7 6 0 0.876812 1.030819 -1.453975 8 1 0 1.937863 0.845732 -1.229164 9 1 0 0.378297 0.248865 -2.045031 10 6 0 0.389017 2.324957 -1.465036 11 1 0 1.064950 3.169862 -1.265360 12 1 0 -0.506259 2.569182 -2.055130 13 1 0 -1.015302 3.737904 0.167064 14 1 0 0.662320 -0.968175 0.160133 15 1 0 0.323283 2.672435 0.877219 16 1 0 1.025786 0.697695 0.884249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381235 0.000000 3 C 2.420709 2.828323 0.000000 4 C 1.397557 2.421259 1.381683 0.000000 5 H 1.101887 2.151034 3.397144 2.151788 0.000000 6 H 2.152241 3.398057 2.151724 1.101862 2.445012 7 C 2.717525 2.121290 2.895603 3.052095 3.445645 8 H 3.406011 2.395875 3.553589 3.874985 4.171168 9 H 2.777335 2.397641 3.584892 3.351961 3.162467 10 C 3.044656 2.902021 2.117629 2.708359 3.892915 11 H 3.880369 3.584165 2.385886 3.396118 4.833550 12 H 3.319935 3.568747 2.407352 2.757672 3.975417 13 H 3.408445 3.916800 1.098842 2.153192 4.283292 14 H 2.151774 1.098969 3.916038 3.407890 2.474341 15 H 2.760087 2.669153 1.100825 2.167345 3.846586 16 H 2.167993 1.100769 2.674941 2.763684 3.111635 6 7 8 9 10 6 H 0.000000 7 C 3.906572 0.000000 8 H 4.835602 1.100285 0.000000 9 H 4.022184 1.099689 1.858530 0.000000 10 C 3.432463 1.383062 2.154685 2.155613 0.000000 11 H 4.148428 2.155568 2.482915 3.100258 1.100281 12 H 3.136974 2.154260 3.102618 2.483227 1.099717 13 H 2.476928 3.679154 4.362946 4.359917 2.575321 14 H 4.282788 2.578242 2.616757 2.534681 3.682471 15 H 3.112040 2.904439 3.221888 3.796876 2.368802 16 H 3.849684 2.366529 2.306581 3.033377 2.927901 11 12 13 14 15 11 H 0.000000 12 H 1.858293 0.000000 13 H 2.588814 2.561871 0.000000 14 H 4.395167 4.334267 4.996163 0.000000 15 H 2.321238 3.049176 1.852391 3.726017 0.000000 16 H 3.276273 3.806519 3.731389 1.852451 2.095987 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 1.258344 0.693155 -0.289001 2 6 0 0.390368 1.415794 0.506121 3 6 0 0.376906 -1.412476 0.516739 4 6 0 1.253639 -0.704379 -0.282627 5 1 0 1.847617 1.211018 -1.062777 6 1 0 1.841403 -1.233950 -1.049560 7 6 0 -1.458779 0.694351 -0.242244 8 1 0 -1.997898 1.230817 0.552855 9 1 0 -1.312513 1.259076 -1.174450 10 6 0 -1.454593 -0.688568 -0.261670 11 1 0 -2.003539 -1.251685 0.507860 12 1 0 -1.291531 -1.223831 -1.208392 13 1 0 0.262582 -2.496930 0.381304 14 1 0 0.282480 2.499130 0.356194 15 1 0 0.080020 -1.038414 1.508581 16 1 0 0.096069 1.057507 1.504476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781656 3.8560129 2.4527764 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 142.1934377713 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) = 0.111667439403 A.U. after 13 cycles Convg = 0.8539D-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 -0.000455564 0.000081957 -0.000154954 2 6 0.000585372 -0.000256600 0.000224616 3 6 0.000019522 0.000173430 0.000150223 4 6 -0.000099801 -0.000077651 -0.000106021 5 1 -0.000024157 -0.000018523 0.000025307 6 1 0.000017968 -0.000005113 0.000030983 7 6 -0.000190941 0.000215871 -0.000107682 8 1 -0.000074766 -0.000035774 -0.000104320 9 1 -0.000034978 0.000093630 0.000057228 10 6 0.000227622 -0.000301064 -0.000122588 11 1 -0.000001227 -0.000046685 0.000074005 12 1 0.000045752 0.000060178 0.000047777 13 1 -0.000046914 0.000012348 -0.000043629 14 1 0.000099947 0.000029129 0.000006108 15 1 0.000018613 0.000033152 -0.000008639 16 1 -0.000086448 0.000041716 0.000031585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585372 RMS 0.000151796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000510670 RMS 0.000080110 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 18 19 20 21 22 23 24 25 26 27 28 30 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 --- -0.11209 0.00152 0.00996 0.01042 0.01541 Eigenvalues --- 0.01699 0.01774 0.02653 0.02775 0.03133 Eigenvalues --- 0.03316 0.03421 0.03636 0.04362 0.04578 Eigenvalues --- 0.04733 0.05288 0.05501 0.06051 0.07010 Eigenvalues --- 0.08062 0.08115 0.08657 0.10411 0.11012 Eigenvalues --- 0.11550 0.14854 0.15413 0.31304 0.31568 Eigenvalues --- 0.31678 0.31844 0.34161 0.34546 0.38603 Eigenvalues --- 0.38879 0.39937 0.40469 0.47054 0.48485 Eigenvalues --- 0.65631 0.94169 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 0.60214 0.59144 0.17115 0.16050 -0.15707 D3 R2 D25 D6 R7 1 -0.14988 0.13519 0.12203 -0.11315 -0.10775 RFO step: Lambda0=8.733681463D-08 Lambda=-2.93975867D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01446309 RMS(Int)= 0.00011216 Iteration 2 RMS(Cart)= 0.00014067 RMS(Int)= 0.00003772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 0.00051 0.00000 0.00161 0.00162 2.61177 R2 2.64100 0.00007 0.00000 -0.00024 -0.00022 2.64078 R3 2.08226 0.00003 0.00000 0.00014 0.00014 2.08240 R4 4.00866 0.00011 0.00000 -0.00532 -0.00534 4.00332 R5 2.07675 0.00000 0.00000 -0.00015 -0.00015 2.07660 R6 2.08015 -0.00002 0.00000 0.00004 0.00004 2.08020 R7 2.61100 0.00016 0.00000 0.00003 0.00005 2.61106 R8 4.00174 0.00007 0.00000 0.00295 0.00295 4.00468 R9 2.07651 0.00003 0.00000 0.00009 0.00009 2.07660 R10 2.08026 0.00001 0.00000 -0.00017 -0.00017 2.08009 R11 2.08222 -0.00002 0.00000 0.00008 0.00008 2.08229 R12 2.07924 -0.00009 0.00000 -0.00012 -0.00012 2.07912 R13 2.07811 -0.00008 0.00000 -0.00018 -0.00018 2.07794 R14 2.61361 -0.00027 0.00000 0.00010 0.00008 2.61369 R15 2.07923 -0.00002 0.00000 -0.00019 -0.00019 2.07904 R16 2.07816 -0.00005 0.00000 -0.00033 -0.00033 2.07783 A1 2.11582 0.00000 0.00000 -0.00077 -0.00080 2.11501 A2 2.08797 0.00001 0.00000 0.00054 0.00056 2.08852 A3 2.06573 -0.00001 0.00000 0.00047 0.00048 2.06622 A4 1.73835 -0.00020 0.00000 -0.00566 -0.00574 1.73261 A5 2.09312 0.00006 0.00000 0.00125 0.00127 2.09439 A6 2.11744 -0.00002 0.00000 -0.00180 -0.00179 2.11565 A7 1.77374 0.00005 0.00000 0.00005 0.00011 1.77384 A8 1.54700 0.00010 0.00000 0.00605 0.00606 1.55306 A9 2.00242 -0.00002 0.00000 0.00048 0.00047 2.00289 A10 1.73244 -0.00012 0.00000 0.00093 0.00086 1.73330 A11 2.09496 0.00000 0.00000 -0.00087 -0.00086 2.09410 A12 2.11561 0.00002 0.00000 0.00053 0.00053 2.11614 A13 1.77428 0.00004 0.00000 -0.00053 -0.00048 1.77380 A14 1.55258 0.00003 0.00000 -0.00078 -0.00077 1.55180 A15 2.00242 0.00000 0.00000 0.00051 0.00050 2.00292 A16 2.11444 0.00002 0.00000 0.00062 0.00060 2.11504 A17 2.06648 -0.00001 0.00000 -0.00039 -0.00039 2.06609 A18 2.08847 -0.00001 0.00000 0.00010 0.00011 2.08857 A19 1.57716 -0.00004 0.00000 -0.00391 -0.00384 1.57332 A20 1.57926 0.00000 0.00000 0.00766 0.00774 1.58700 A21 1.92024 0.00008 0.00000 -0.00155 -0.00173 1.91851 A22 2.01237 0.00000 0.00000 -0.00044 -0.00044 2.01193 A23 2.09342 -0.00002 0.00000 0.00062 0.00064 2.09405 A24 2.09574 0.00000 0.00000 -0.00109 -0.00108 2.09466 A25 1.91693 0.00010 0.00000 0.00242 0.00224 1.91918 A26 1.57026 -0.00002 0.00000 0.00412 0.00419 1.57445 A27 1.59262 -0.00010 0.00000 -0.00774 -0.00767 1.58495 A28 2.09486 -0.00003 0.00000 -0.00104 -0.00103 2.09383 A29 2.09349 0.00004 0.00000 0.00126 0.00127 2.09476 A30 2.01193 0.00000 0.00000 0.00023 0.00023 2.01216 D1 -1.03854 -0.00001 0.00000 -0.00556 -0.00550 -1.04405 D2 -2.94907 0.00004 0.00000 -0.00230 -0.00227 -2.95133 D3 0.60700 -0.00002 0.00000 -0.00226 -0.00225 0.60474 D4 1.92321 0.00000 0.00000 -0.00393 -0.00390 1.91931 D5 0.01269 0.00005 0.00000 -0.00067 -0.00066 0.01203 D6 -2.71443 -0.00001 0.00000 -0.00063 -0.00065 -2.71508 D7 0.00368 0.00000 0.00000 -0.00461 -0.00461 -0.00093 D8 2.96693 0.00001 0.00000 -0.00254 -0.00256 2.96437 D9 -2.96031 -0.00001 0.00000 -0.00623 -0.00621 -2.96651 D10 0.00295 0.00000 0.00000 -0.00416 -0.00415 -0.00121 D11 3.01370 0.00004 0.00000 0.02709 0.02708 3.04078 D12 -1.25703 0.00004 0.00000 0.02668 0.02666 -1.23037 D13 0.88006 0.00006 0.00000 0.02847 0.02845 0.90851 D14 -1.11466 0.00005 0.00000 0.02642 0.02643 -1.08823 D15 0.89779 0.00005 0.00000 0.02602 0.02601 0.92381 D16 3.03489 0.00007 0.00000 0.02781 0.02780 3.06269 D17 0.89215 0.00005 0.00000 0.02823 0.02824 0.92040 D18 2.90461 0.00006 0.00000 0.02783 0.02783 2.93243 D19 -1.24148 0.00008 0.00000 0.02962 0.02961 -1.21187 D20 1.04512 0.00000 0.00000 -0.00158 -0.00163 1.04349 D21 -1.91592 -0.00001 0.00000 -0.00364 -0.00366 -1.91958 D22 2.95304 -0.00003 0.00000 -0.00193 -0.00196 2.95108 D23 -0.00800 -0.00004 0.00000 -0.00398 -0.00399 -0.01199 D24 -0.60299 0.00003 0.00000 -0.00135 -0.00136 -0.60435 D25 2.71916 0.00002 0.00000 -0.00340 -0.00339 2.71577 D26 -0.92738 -0.00001 0.00000 0.02532 0.02533 -0.90205 D27 -3.05886 0.00001 0.00000 0.02415 0.02414 -3.03472 D28 1.21230 0.00001 0.00000 0.02389 0.02390 1.23620 D29 -3.08226 0.00002 0.00000 0.02610 0.02611 -3.05615 D30 1.06945 0.00003 0.00000 0.02493 0.02492 1.09437 D31 -0.94258 0.00004 0.00000 0.02467 0.02468 -0.91790 D32 1.19286 0.00001 0.00000 0.02579 0.02580 1.21866 D33 -0.93861 0.00002 0.00000 0.02462 0.02461 -0.91400 D34 -2.95064 0.00003 0.00000 0.02437 0.02437 -2.92627 D35 0.02757 -0.00008 0.00000 -0.03150 -0.03151 -0.00394 D36 1.80768 -0.00005 0.00000 -0.02523 -0.02526 1.78243 D37 -1.77999 -0.00004 0.00000 -0.02402 -0.02401 -1.80400 D38 -1.76271 -0.00007 0.00000 -0.02586 -0.02584 -1.78855 D39 0.01740 -0.00004 0.00000 -0.01958 -0.01958 -0.00219 D40 2.71291 -0.00003 0.00000 -0.01838 -0.01833 2.69458 D41 1.82168 -0.00003 0.00000 -0.02344 -0.02347 1.79821 D42 -2.68140 0.00000 0.00000 -0.01717 -0.01721 -2.69861 D43 0.01411 0.00001 0.00000 -0.01596 -0.01596 -0.00185 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.056031 0.001800 NO RMS Displacement 0.014466 0.001200 NO Predicted change in Energy=-1.491541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036592 0.332313 0.341190 2 6 0 0.318873 0.062392 0.346866 3 6 0 -0.645064 2.721489 0.342314 4 6 0 -1.512681 1.646152 0.338396 5 1 0 -1.754810 -0.485518 0.169050 6 1 0 -2.587615 1.813309 0.163008 7 6 0 0.866201 1.025407 -1.458939 8 1 0 1.926976 0.822747 -1.248761 9 1 0 0.348647 0.254426 -2.047867 10 6 0 0.398143 2.326905 -1.459624 11 1 0 1.086534 3.158595 -1.247938 12 1 0 -0.490622 2.591581 -2.050416 13 1 0 -1.026700 3.735694 0.159843 14 1 0 0.675953 -0.961530 0.169013 15 1 0 0.313491 2.679767 0.881807 16 1 0 1.027488 0.710851 0.884556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382091 0.000000 3 C 2.421045 2.828426 0.000000 4 C 1.397441 2.421354 1.381711 0.000000 5 H 1.101960 2.152204 3.398007 2.152050 0.000000 6 H 2.151923 3.398115 2.151847 1.101901 2.445037 7 C 2.709514 2.118466 2.899160 3.045458 3.435541 8 H 3.398706 2.389594 3.571012 3.876635 4.156596 9 H 2.762707 2.402605 3.575867 3.331020 3.144324 10 C 3.046275 2.897880 2.119188 2.710636 3.898398 11 H 3.875676 3.566395 2.391316 3.399979 4.833285 12 H 3.334989 3.577574 2.401226 2.764934 3.999092 13 H 3.408224 3.916464 1.098888 2.152730 4.283557 14 H 2.153250 1.098888 3.916599 3.408638 2.476933 15 H 2.761437 2.671487 1.100736 2.167616 3.847716 16 H 2.167710 1.100793 2.670978 2.761437 3.111982 6 7 8 9 10 6 H 0.000000 7 C 3.896196 0.000000 8 H 4.832787 1.100222 0.000000 9 H 3.992458 1.099596 1.858139 0.000000 10 C 3.436781 1.383104 2.155060 2.154913 0.000000 11 H 4.159318 2.154892 2.482444 3.101380 1.100182 12 H 3.146797 2.154928 3.101000 2.483278 1.099542 13 H 2.476293 3.680922 4.381054 4.345664 2.576343 14 H 4.283766 2.575721 2.599766 2.549556 3.680141 15 H 3.111886 2.919159 3.254409 3.803486 2.369383 16 H 3.847729 2.370006 2.317895 3.044381 2.915970 11 12 13 14 15 11 H 0.000000 12 H 1.858197 0.000000 13 H 2.603968 2.545903 0.000000 14 H 4.376272 4.348719 4.996302 0.000000 15 H 2.315747 3.041760 1.852654 3.728069 0.000000 16 H 3.246916 3.802086 3.727543 1.852684 2.094380 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 1.253068 0.701211 -0.286534 2 6 0 0.380449 1.414568 0.513360 3 6 0 0.386826 -1.413850 0.511966 4 6 0 1.255723 -0.696227 -0.287509 5 1 0 1.840611 1.226738 -1.056554 6 1 0 1.844335 -1.218295 -1.058980 7 6 0 -1.456218 0.689066 -0.253581 8 1 0 -2.002712 1.239832 0.526477 9 1 0 -1.300691 1.237374 -1.193943 10 6 0 -1.454663 -0.694034 -0.250754 11 1 0 -1.998259 -1.242600 0.532813 12 1 0 -1.299651 -1.245899 -1.189055 13 1 0 0.277283 -2.497874 0.368975 14 1 0 0.266859 2.498416 0.372199 15 1 0 0.093214 -1.048231 1.507825 16 1 0 0.087895 1.046143 1.508559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3756545 3.8603696 2.4552509 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 142.2063180732 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) = 0.111655180311 A.U. after 13 cycles Convg = 0.3645D-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 -0.000059940 -0.000034041 0.000089918 2 6 -0.000133806 0.000095867 -0.000150284 3 6 0.000185635 0.000191393 -0.000176093 4 6 -0.000185409 -0.000360333 0.000077250 5 1 0.000094888 0.000049004 -0.000029236 6 1 0.000041054 0.000024326 -0.000001652 7 6 0.000014155 -0.000007918 0.000202078 8 1 0.000022061 0.000009808 -0.000021070 9 1 -0.000009250 0.000004996 -0.000038343 10 6 -0.000010190 -0.000030308 0.000148661 11 1 0.000013164 0.000029993 -0.000027660 12 1 -0.000030439 -0.000002642 -0.000056686 13 1 0.000026175 0.000025833 0.000019788 14 1 -0.000007928 0.000005225 0.000018974 15 1 0.000018014 0.000015850 -0.000002466 16 1 0.000021815 -0.000017053 -0.000053179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360333 RMS 0.000094486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309320 RMS 0.000048067 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 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 --- -0.11220 0.00173 0.01012 0.01096 0.01506 Eigenvalues --- 0.01722 0.01768 0.02654 0.02771 0.03127 Eigenvalues --- 0.03308 0.03518 0.03609 0.04363 0.04573 Eigenvalues --- 0.04762 0.05180 0.05506 0.06098 0.07008 Eigenvalues --- 0.08045 0.08152 0.08598 0.10415 0.11259 Eigenvalues --- 0.11559 0.14865 0.15451 0.31317 0.31580 Eigenvalues --- 0.31717 0.31850 0.34164 0.34545 0.38611 Eigenvalues --- 0.38879 0.39991 0.40514 0.47182 0.48612 Eigenvalues --- 0.65905 0.94339 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 -0.60112 -0.59025 -0.17283 -0.16020 0.15510 D3 R2 D25 D6 R7 1 0.15169 -0.13604 -0.12543 0.11940 0.11413 RFO step: Lambda0=2.980082141D-07 Lambda=-1.40752443D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183681 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61177 -0.00008 0.00000 -0.00042 -0.00042 2.61135 R2 2.64078 -0.00009 0.00000 0.00005 0.00005 2.64083 R3 2.08240 -0.00009 0.00000 -0.00026 -0.00026 2.08214 R4 4.00332 -0.00010 0.00000 0.00166 0.00166 4.00498 R5 2.07660 -0.00001 0.00000 0.00000 0.00000 2.07660 R6 2.08020 -0.00002 0.00000 -0.00006 -0.00006 2.08014 R7 2.61106 0.00031 0.00000 0.00042 0.00042 2.61148 R8 4.00468 -0.00010 0.00000 0.00007 0.00007 4.00475 R9 2.07660 0.00001 0.00000 -0.00001 -0.00001 2.07659 R10 2.08009 0.00001 0.00000 0.00004 0.00004 2.08013 R11 2.08229 -0.00004 0.00000 -0.00014 -0.00014 2.08215 R12 2.07912 0.00002 0.00000 0.00001 0.00001 2.07913 R13 2.07794 0.00002 0.00000 0.00009 0.00009 2.07803 R14 2.61369 -0.00003 0.00000 -0.00028 -0.00028 2.61340 R15 2.07904 0.00003 0.00000 0.00007 0.00007 2.07911 R16 2.07783 0.00005 0.00000 0.00019 0.00019 2.07802 A1 2.11501 -0.00003 0.00000 0.00001 0.00001 2.11502 A2 2.08852 -0.00003 0.00000 -0.00031 -0.00031 2.08822 A3 2.06622 0.00005 0.00000 0.00018 0.00018 2.06639 A4 1.73261 0.00011 0.00000 0.00128 0.00127 1.73388 A5 2.09439 -0.00004 0.00000 -0.00003 -0.00003 2.09436 A6 2.11565 0.00003 0.00000 0.00058 0.00058 2.11622 A7 1.77384 -0.00001 0.00000 -0.00002 -0.00001 1.77383 A8 1.55306 -0.00009 0.00000 -0.00199 -0.00199 1.55107 A9 2.00289 0.00000 0.00000 -0.00029 -0.00029 2.00260 A10 1.73330 0.00004 0.00000 0.00055 0.00055 1.73385 A11 2.09410 0.00002 0.00000 0.00021 0.00021 2.09431 A12 2.11614 -0.00001 0.00000 0.00001 0.00001 2.11615 A13 1.77380 0.00000 0.00000 0.00010 0.00010 1.77390 A14 1.55180 -0.00004 0.00000 -0.00073 -0.00073 1.55107 A15 2.00292 -0.00001 0.00000 -0.00022 -0.00022 2.00270 A16 2.11504 -0.00003 0.00000 0.00003 0.00003 2.11507 A17 2.06609 0.00004 0.00000 0.00030 0.00030 2.06639 A18 2.08857 -0.00002 0.00000 -0.00041 -0.00041 2.08817 A19 1.57332 0.00003 0.00000 0.00056 0.00057 1.57389 A20 1.58700 -0.00001 0.00000 -0.00121 -0.00121 1.58579 A21 1.91851 0.00002 0.00000 0.00029 0.00028 1.91880 A22 2.01193 0.00001 0.00000 0.00000 0.00000 2.01193 A23 2.09405 -0.00001 0.00000 0.00019 0.00019 2.09425 A24 2.09466 -0.00001 0.00000 -0.00005 -0.00005 2.09461 A25 1.91918 -0.00002 0.00000 -0.00032 -0.00032 1.91886 A26 1.57445 0.00000 0.00000 -0.00052 -0.00052 1.57393 A27 1.58495 0.00005 0.00000 0.00083 0.00083 1.58578 A28 2.09383 0.00002 0.00000 0.00037 0.00037 2.09420 A29 2.09476 -0.00003 0.00000 -0.00023 -0.00023 2.09453 A30 2.01216 0.00000 0.00000 -0.00014 -0.00014 2.01203 D1 -1.04405 0.00005 0.00000 0.00108 0.00108 -1.04297 D2 -2.95133 0.00000 0.00000 0.00026 0.00026 -2.95108 D3 0.60474 0.00002 0.00000 -0.00037 -0.00037 0.60437 D4 1.91931 0.00002 0.00000 0.00032 0.00032 1.91964 D5 0.01203 -0.00003 0.00000 -0.00050 -0.00050 0.01153 D6 -2.71508 -0.00001 0.00000 -0.00113 -0.00113 -2.71621 D7 -0.00093 0.00001 0.00000 0.00081 0.00081 -0.00013 D8 2.96437 -0.00002 0.00000 0.00028 0.00028 2.96465 D9 -2.96651 0.00004 0.00000 0.00160 0.00160 -2.96491 D10 -0.00121 0.00001 0.00000 0.00108 0.00108 -0.00013 D11 3.04078 0.00001 0.00000 -0.00321 -0.00321 3.03757 D12 -1.23037 0.00002 0.00000 -0.00321 -0.00321 -1.23358 D13 0.90851 0.00000 0.00000 -0.00373 -0.00373 0.90479 D14 -1.08823 0.00001 0.00000 -0.00280 -0.00280 -1.09103 D15 0.92381 0.00002 0.00000 -0.00280 -0.00280 0.92101 D16 3.06269 0.00000 0.00000 -0.00332 -0.00332 3.05937 D17 0.92040 -0.00001 0.00000 -0.00354 -0.00354 0.91686 D18 2.93243 -0.00001 0.00000 -0.00354 -0.00354 2.92890 D19 -1.21187 -0.00002 0.00000 -0.00405 -0.00405 -1.21592 D20 1.04349 -0.00004 0.00000 -0.00034 -0.00034 1.04315 D21 -1.91958 -0.00002 0.00000 0.00012 0.00012 -1.91946 D22 2.95108 -0.00001 0.00000 0.00023 0.00023 2.95131 D23 -0.01199 0.00002 0.00000 0.00069 0.00069 -0.01130 D24 -0.60435 -0.00002 0.00000 0.00019 0.00019 -0.60415 D25 2.71577 0.00000 0.00000 0.00065 0.00065 2.71642 D26 -0.90205 0.00003 0.00000 -0.00263 -0.00263 -0.90468 D27 -3.03472 0.00001 0.00000 -0.00273 -0.00273 -3.03745 D28 1.23620 0.00001 0.00000 -0.00259 -0.00259 1.23360 D29 -3.05615 -0.00001 0.00000 -0.00308 -0.00308 -3.05923 D30 1.09437 -0.00002 0.00000 -0.00319 -0.00319 1.09118 D31 -0.91790 -0.00002 0.00000 -0.00305 -0.00305 -0.92095 D32 1.21866 0.00002 0.00000 -0.00270 -0.00270 1.21596 D33 -0.91400 0.00000 0.00000 -0.00281 -0.00281 -0.91681 D34 -2.92627 0.00000 0.00000 -0.00267 -0.00267 -2.92895 D35 -0.00394 0.00005 0.00000 0.00389 0.00389 -0.00005 D36 1.78243 0.00004 0.00000 0.00321 0.00321 1.78563 D37 -1.80400 0.00001 0.00000 0.00318 0.00318 -1.80081 D38 -1.78855 0.00000 0.00000 0.00290 0.00290 -1.78566 D39 -0.00219 -0.00001 0.00000 0.00221 0.00221 0.00002 D40 2.69458 -0.00003 0.00000 0.00218 0.00219 2.69676 D41 1.79821 0.00004 0.00000 0.00253 0.00253 1.80074 D42 -2.69861 0.00003 0.00000 0.00185 0.00184 -2.69677 D43 -0.00185 0.00000 0.00000 0.00182 0.00182 -0.00003 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007256 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-5.547334D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037509 0.332213 0.341599 2 6 0 0.317578 0.061533 0.346621 3 6 0 -0.644491 2.721388 0.342309 4 6 0 -1.512845 1.646356 0.339394 5 1 0 -1.755910 -0.485132 0.168802 6 1 0 -2.587682 1.814490 0.164820 7 6 0 0.867885 1.026329 -1.458358 8 1 0 1.928637 0.825482 -1.246302 9 1 0 0.352486 0.254097 -2.047627 10 6 0 0.397505 2.326829 -1.460376 11 1 0 1.084171 3.160310 -1.249943 12 1 0 -0.492043 2.588988 -2.051299 13 1 0 -1.025598 3.735915 0.160549 14 1 0 0.673951 -0.962515 0.168071 15 1 0 0.314779 2.679075 0.880526 16 1 0 1.027305 0.709220 0.883712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381866 0.000000 3 C 2.421285 2.828502 0.000000 4 C 1.397469 2.421190 1.381934 0.000000 5 H 1.101822 2.151700 3.398107 2.152074 0.000000 6 H 2.152076 3.398006 2.151733 1.101826 2.445428 7 C 2.711489 2.119344 2.898777 3.047002 3.437509 8 H 3.400407 2.390928 3.569193 3.877121 4.158861 9 H 2.765247 2.402233 3.576770 3.334024 3.147119 10 C 3.047109 2.898826 2.119223 2.711393 3.898531 11 H 3.877199 3.569188 2.390856 3.400374 4.834062 12 H 3.334146 3.576805 2.402109 2.765141 3.997052 13 H 3.408535 3.916610 1.098883 2.153057 4.283768 14 H 2.153027 1.098888 3.916604 3.408465 2.476311 15 H 2.761681 2.671440 1.100758 2.167842 3.847923 16 H 2.167828 1.100762 2.671487 2.761678 3.111890 6 7 8 9 10 6 H 0.000000 7 C 3.898313 0.000000 8 H 4.833895 1.100228 0.000000 9 H 3.996791 1.099644 1.858186 0.000000 10 C 3.437309 1.382954 2.155049 2.154788 0.000000 11 H 4.158761 2.155015 2.482853 3.101248 1.100220 12 H 3.146861 2.154736 3.101236 2.482933 1.099642 13 H 2.476288 3.680760 4.379196 4.347208 2.576460 14 H 4.283691 2.576506 2.602234 2.548098 3.680767 15 H 3.111916 2.916826 3.250191 3.802108 2.368701 16 H 3.847929 2.368811 2.315788 3.042247 2.916857 11 12 13 14 15 11 H 0.000000 12 H 1.858233 0.000000 13 H 2.602294 2.548018 0.000000 14 H 4.379125 4.347219 4.996375 0.000000 15 H 2.315697 3.042150 1.852535 3.727972 0.000000 16 H 3.250164 3.802136 3.728037 1.852484 2.094764 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 1.255488 0.698235 -0.286609 2 6 0 0.384337 1.414084 0.512270 3 6 0 0.383075 -1.414418 0.512272 4 6 0 1.254822 -0.699234 -0.286671 5 1 0 1.843900 1.221968 -1.056991 6 1 0 1.842637 -1.223460 -1.057177 7 6 0 -1.455774 0.692060 -0.252120 8 1 0 -2.000348 1.242296 0.529661 9 1 0 -1.300275 1.241976 -1.191604 10 6 0 -1.456338 -0.690894 -0.252045 11 1 0 -2.001387 -1.240557 0.529795 12 1 0 -1.301307 -1.240957 -1.191518 13 1 0 0.271168 -2.498309 0.370144 14 1 0 0.273245 2.498066 0.370151 15 1 0 0.088898 -1.047395 1.507471 16 1 0 0.089806 1.047368 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764299 3.8580718 2.4540055 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 142.1981020481 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) = 0.111654658697 A.U. after 11 cycles Convg = 0.5816D-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 0.000009879 0.000029521 0.000002356 2 6 0.000017641 -0.000007141 -0.000019963 3 6 -0.000039035 -0.000061828 -0.000021553 4 6 0.000050144 0.000048065 0.000013366 5 1 -0.000007389 -0.000006934 -0.000009329 6 1 -0.000007431 0.000000295 -0.000002914 7 6 -0.000012085 0.000016902 0.000017991 8 1 -0.000008030 0.000005239 0.000000789 9 1 -0.000001994 0.000010530 0.000004544 10 6 0.000000206 -0.000037502 0.000007752 11 1 -0.000002401 -0.000001070 -0.000001346 12 1 0.000005514 -0.000000578 0.000000797 13 1 0.000002059 0.000001489 0.000001356 14 1 -0.000001413 -0.000002472 0.000003850 15 1 -0.000000874 -0.000001329 0.000004876 16 1 -0.000004789 0.000006813 -0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061828 RMS 0.000017927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071003 RMS 0.000010006 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 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 --- -0.11176 0.00128 0.01060 0.01177 0.01488 Eigenvalues --- 0.01748 0.01769 0.02654 0.02765 0.03133 Eigenvalues --- 0.03306 0.03495 0.03596 0.04372 0.04566 Eigenvalues --- 0.04767 0.05132 0.05510 0.06032 0.07004 Eigenvalues --- 0.08031 0.08153 0.08578 0.10432 0.11270 Eigenvalues --- 0.11568 0.14869 0.15464 0.31320 0.31585 Eigenvalues --- 0.31745 0.31862 0.34164 0.34547 0.38618 Eigenvalues --- 0.38880 0.40048 0.40527 0.47333 0.48655 Eigenvalues --- 0.66115 0.94380 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D24 D42 1 -0.60047 -0.59143 -0.17156 -0.16092 0.15589 D3 R2 D25 D6 R7 1 0.14969 -0.13585 -0.12659 0.11759 0.11395 RFO step: Lambda0=1.152810729D-09 Lambda=-4.11728810D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025755 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00000 0.00000 0.00000 0.00000 2.61135 R2 2.64083 -0.00001 0.00000 0.00001 0.00001 2.64085 R3 2.08214 0.00001 0.00000 0.00006 0.00006 2.08220 R4 4.00498 -0.00002 0.00000 -0.00017 -0.00017 4.00481 R5 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61148 -0.00007 0.00000 -0.00023 -0.00023 2.61125 R8 4.00475 -0.00001 0.00000 0.00010 0.00010 4.00485 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R11 2.08215 0.00001 0.00000 0.00005 0.00005 2.08220 R12 2.07913 -0.00001 0.00000 -0.00003 -0.00003 2.07910 R13 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07800 R14 2.61340 -0.00004 0.00000 -0.00007 -0.00007 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 -0.00001 0.00000 -0.00002 -0.00002 2.07800 A1 2.11502 0.00000 0.00000 0.00009 0.00009 2.11511 A2 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08819 A3 2.06639 0.00000 0.00000 -0.00009 -0.00009 2.06631 A4 1.73388 -0.00001 0.00000 -0.00006 -0.00006 1.73382 A5 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A6 2.11622 -0.00001 0.00000 -0.00011 -0.00011 2.11611 A7 1.77383 0.00001 0.00000 0.00015 0.00015 1.77398 A8 1.55107 0.00000 0.00000 -0.00004 -0.00004 1.55103 A9 2.00260 0.00000 0.00000 0.00009 0.00009 2.00269 A10 1.73385 0.00000 0.00000 -0.00011 -0.00011 1.73374 A11 2.09431 0.00000 0.00000 0.00010 0.00010 2.09442 A12 2.11615 0.00000 0.00000 0.00002 0.00002 2.11618 A13 1.77390 0.00000 0.00000 0.00000 0.00000 1.77391 A14 1.55107 0.00000 0.00000 0.00001 0.00001 1.55108 A15 2.00270 0.00000 0.00000 -0.00009 -0.00009 2.00261 A16 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11506 A17 2.06639 0.00000 0.00000 -0.00007 -0.00007 2.06632 A18 2.08817 0.00000 0.00000 0.00006 0.00006 2.08823 A19 1.57389 -0.00001 0.00000 0.00001 0.00001 1.57390 A20 1.58579 0.00000 0.00000 -0.00014 -0.00014 1.58565 A21 1.91880 0.00000 0.00000 0.00006 0.00006 1.91886 A22 2.01193 0.00000 0.00000 0.00007 0.00007 2.01200 A23 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A24 2.09461 -0.00001 0.00000 -0.00003 -0.00003 2.09458 A25 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A26 1.57393 0.00000 0.00000 -0.00016 -0.00016 1.57377 A27 1.58578 0.00000 0.00000 0.00009 0.00009 1.58587 A28 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A29 2.09453 0.00000 0.00000 0.00003 0.00003 2.09456 A30 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 -1.04297 0.00000 0.00000 -0.00013 -0.00013 -1.04310 D2 -2.95108 0.00000 0.00000 -0.00027 -0.00027 -2.95135 D3 0.60437 0.00000 0.00000 -0.00024 -0.00024 0.60413 D4 1.91964 0.00000 0.00000 -0.00027 -0.00027 1.91936 D5 0.01153 0.00000 0.00000 -0.00041 -0.00041 0.01111 D6 -2.71621 -0.00001 0.00000 -0.00038 -0.00038 -2.71659 D7 -0.00013 0.00000 0.00000 0.00026 0.00026 0.00014 D8 2.96465 0.00000 0.00000 0.00011 0.00011 2.96477 D9 -2.96491 0.00000 0.00000 0.00040 0.00040 -2.96451 D10 -0.00013 0.00000 0.00000 0.00025 0.00025 0.00012 D11 3.03757 -0.00001 0.00000 -0.00043 -0.00043 3.03714 D12 -1.23358 0.00000 0.00000 -0.00036 -0.00036 -1.23394 D13 0.90479 -0.00001 0.00000 -0.00044 -0.00044 0.90435 D14 -1.09103 0.00000 0.00000 -0.00040 -0.00040 -1.09143 D15 0.92101 0.00000 0.00000 -0.00033 -0.00033 0.92068 D16 3.05937 0.00000 0.00000 -0.00041 -0.00041 3.05896 D17 0.91686 0.00000 0.00000 -0.00031 -0.00031 0.91655 D18 2.92890 0.00000 0.00000 -0.00024 -0.00024 2.92866 D19 -1.21592 0.00000 0.00000 -0.00032 -0.00032 -1.21624 D20 1.04315 0.00000 0.00000 -0.00009 -0.00009 1.04306 D21 -1.91946 0.00000 0.00000 0.00007 0.00007 -1.91939 D22 2.95131 0.00000 0.00000 -0.00012 -0.00012 2.95119 D23 -0.01130 0.00000 0.00000 0.00005 0.00005 -0.01125 D24 -0.60415 0.00000 0.00000 -0.00004 -0.00004 -0.60420 D25 2.71642 0.00000 0.00000 0.00013 0.00013 2.71655 D26 -0.90468 0.00000 0.00000 -0.00043 -0.00043 -0.90511 D27 -3.03745 0.00000 0.00000 -0.00040 -0.00040 -3.03785 D28 1.23360 0.00000 0.00000 -0.00036 -0.00036 1.23324 D29 -3.05923 0.00000 0.00000 -0.00050 -0.00050 -3.05974 D30 1.09118 0.00000 0.00000 -0.00048 -0.00048 1.09071 D31 -0.92095 0.00000 0.00000 -0.00044 -0.00044 -0.92139 D32 1.21596 0.00000 0.00000 -0.00041 -0.00041 1.21554 D33 -0.91681 0.00000 0.00000 -0.00039 -0.00039 -0.91720 D34 -2.92895 0.00000 0.00000 -0.00035 -0.00035 -2.92929 D35 -0.00005 -0.00001 0.00000 0.00048 0.00048 0.00043 D36 1.78563 0.00000 0.00000 0.00029 0.00029 1.78593 D37 -1.80081 0.00000 0.00000 0.00036 0.00036 -1.80045 D38 -1.78566 0.00000 0.00000 0.00043 0.00043 -1.78523 D39 0.00002 0.00000 0.00000 0.00024 0.00024 0.00026 D40 2.69676 0.00000 0.00000 0.00031 0.00031 2.69707 D41 1.80074 0.00000 0.00000 0.00033 0.00033 1.80107 D42 -2.69677 0.00000 0.00000 0.00014 0.00014 -2.69663 D43 -0.00003 0.00000 0.00000 0.00021 0.00021 0.00018 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.001013D-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) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = -0.0001 ! ! R8 R(3,10) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.383 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1818 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.646 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3956 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.344 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9979 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2506 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6329 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8698 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7404 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3421 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9953 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2466 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6372 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8697 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7461 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1848 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3955 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6432 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1771 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8591 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9389 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2751 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9915 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0125 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9424 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1794 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8582 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.989 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0078 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2806 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7577 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0842 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6278 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.987 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6605 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6274 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0074 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8621 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8768 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0074 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.04 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6788 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8405 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.5112 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.77 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2892 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5322 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8134 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6673 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.768 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.977 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.0976 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6474 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6155 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.6395 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8343 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.033 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6803 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2812 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5201 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7666 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6692 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5295 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8162 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0028 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3092 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.179 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3107 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0013 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5131 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1746 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5134 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037509 0.332213 0.341599 2 6 0 0.317578 0.061533 0.346621 3 6 0 -0.644491 2.721388 0.342309 4 6 0 -1.512845 1.646356 0.339394 5 1 0 -1.755910 -0.485132 0.168802 6 1 0 -2.587682 1.814490 0.164820 7 6 0 0.867885 1.026329 -1.458358 8 1 0 1.928637 0.825482 -1.246302 9 1 0 0.352486 0.254097 -2.047627 10 6 0 0.397505 2.326829 -1.460376 11 1 0 1.084171 3.160310 -1.249943 12 1 0 -0.492043 2.588988 -2.051299 13 1 0 -1.025598 3.735915 0.160549 14 1 0 0.673951 -0.962515 0.168071 15 1 0 0.314779 2.679075 0.880526 16 1 0 1.027305 0.709220 0.883712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381866 0.000000 3 C 2.421285 2.828502 0.000000 4 C 1.397469 2.421190 1.381934 0.000000 5 H 1.101822 2.151700 3.398107 2.152074 0.000000 6 H 2.152076 3.398006 2.151733 1.101826 2.445428 7 C 2.711489 2.119344 2.898777 3.047002 3.437509 8 H 3.400407 2.390928 3.569193 3.877121 4.158861 9 H 2.765247 2.402233 3.576770 3.334024 3.147119 10 C 3.047109 2.898826 2.119223 2.711393 3.898531 11 H 3.877199 3.569188 2.390856 3.400374 4.834062 12 H 3.334146 3.576805 2.402109 2.765141 3.997052 13 H 3.408535 3.916610 1.098883 2.153057 4.283768 14 H 2.153027 1.098888 3.916604 3.408465 2.476311 15 H 2.761681 2.671440 1.100758 2.167842 3.847923 16 H 2.167828 1.100762 2.671487 2.761678 3.111890 6 7 8 9 10 6 H 0.000000 7 C 3.898313 0.000000 8 H 4.833895 1.100228 0.000000 9 H 3.996791 1.099644 1.858186 0.000000 10 C 3.437309 1.382954 2.155049 2.154788 0.000000 11 H 4.158761 2.155015 2.482853 3.101248 1.100220 12 H 3.146861 2.154736 3.101236 2.482933 1.099642 13 H 2.476288 3.680760 4.379196 4.347208 2.576460 14 H 4.283691 2.576506 2.602234 2.548098 3.680767 15 H 3.111916 2.916826 3.250191 3.802108 2.368701 16 H 3.847929 2.368811 2.315788 3.042247 2.916857 11 12 13 14 15 11 H 0.000000 12 H 1.858233 0.000000 13 H 2.602294 2.548018 0.000000 14 H 4.379125 4.347219 4.996375 0.000000 15 H 2.315697 3.042150 1.852535 3.727972 0.000000 16 H 3.250164 3.802136 3.728037 1.852484 2.094764 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 1.255488 0.698235 -0.286609 2 6 0 0.384337 1.414084 0.512270 3 6 0 0.383075 -1.414418 0.512272 4 6 0 1.254822 -0.699234 -0.286671 5 1 0 1.843900 1.221968 -1.056991 6 1 0 1.842637 -1.223460 -1.057177 7 6 0 -1.455774 0.692060 -0.252120 8 1 0 -2.000348 1.242296 0.529661 9 1 0 -1.300275 1.241976 -1.191604 10 6 0 -1.456338 -0.690894 -0.252045 11 1 0 -2.001387 -1.240557 0.529795 12 1 0 -1.301307 -1.240957 -1.191518 13 1 0 0.271168 -2.498309 0.370144 14 1 0 0.273245 2.498066 0.370151 15 1 0 0.088898 -1.047395 1.507471 16 1 0 0.089806 1.047368 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764299 3.8580718 2.4540055 ********************************************************************** 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 -- -1.36473 -1.17079 -1.10550 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165127 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878535 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878538 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 C 4.212144 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895385 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891994 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212120 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891994 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897617 0.000000 0.000000 0.000000 14 H 0.000000 0.897627 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.890068 Mulliken atomic charges: 1 1 C -0.165109 2 C -0.169154 3 C -0.169145 4 C -0.165127 5 H 0.121465 6 H 0.121462 7 C -0.212144 8 H 0.104615 9 H 0.108006 10 C -0.212120 11 H 0.104622 12 H 0.108006 13 H 0.102383 14 H 0.102373 15 H 0.109934 16 H 0.109932 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043643 2 C 0.043151 3 C 0.043172 4 C -0.043666 7 C 0.000478 10 C 0.000508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421981020481D+02 E-N=-2.403641333650D+02 KE=-2.140078263803D+01 1|1|UNPC-CHWS-102|FTS|RAM1|ZDO|C6H10|MAW210|04-Dec-2012|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||da_ts_opt_freq_am1||0,1|C,- 1.0375088116,0.3322131892,0.3415994289|C,0.3175778939,0.061532897,0.34 6620898|C,-0.6444913291,2.7213881912,0.3423089551|C,-1.5128446243,1.64 63558699,0.3393938507|H,-1.7559101211,-0.4851320572,0.1688022117|H,-2. 5876818154,1.8144895761,0.1648196115|C,0.8678854456,1.0263293539,-1.45 83579762|H,1.9286374743,0.8254824829,-1.2463022206|H,0.3524862968,0.25 40969807,-2.0476274127|C,0.3975054855,2.326829167,-1.4603759863|H,1.08 4171337,3.160310487,-1.2499433039|H,-0.4920425488,2.5889879467,-2.0512 99076|H,-1.025597539,3.7359154643,0.1605494014|H,0.67395075,-0.9625146 213,0.1680711142|H,0.3147787267,2.6790750769,0.8805261752|H,1.02730529 95,0.7092196856,0.8837116391||Version=EM64W-G09RevC.01|State=1-A|HF=0. 1116547|RMSD=5.816e-009|RMSF=1.793e-005|Dipole=0.1809284,0.0653089,-0. 1078002|PG=C01 [X(C6H10)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 10:12:55 2012. 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: H:\desktop\1.PhysComp\Day 6\da_ts_opt_freq_am1.chk ------------------ da_ts_opt_freq_am1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0375088116,0.3322131892,0.3415994289 C,0,0.3175778939,0.061532897,0.346620898 C,0,-0.6444913291,2.7213881912,0.3423089551 C,0,-1.5128446243,1.6463558699,0.3393938507 H,0,-1.7559101211,-0.4851320572,0.1688022117 H,0,-2.5876818154,1.8144895761,0.1648196115 C,0,0.8678854456,1.0263293539,-1.4583579762 H,0,1.9286374743,0.8254824829,-1.2463022206 H,0,0.3524862968,0.2540969807,-2.0476274127 C,0,0.3975054855,2.326829167,-1.4603759863 H,0,1.084171337,3.160310487,-1.2499433039 H,0,-0.4920425488,2.5889879467,-2.051299076 H,0,-1.025597539,3.7359154643,0.1605494014 H,0,0.67395075,-0.9625146213,0.1680711142 H,0,0.3147787267,2.6790750769,0.8805261752 H,0,1.0273052995,0.7092196856,0.8837116391 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) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.383 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1818 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.646 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3956 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.344 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9979 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2506 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6329 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8698 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7404 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3421 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.9953 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2466 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6372 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8697 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7461 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1848 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3955 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6432 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1771 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8591 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9389 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2751 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9915 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0125 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9424 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1794 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8582 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.989 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0078 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2806 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7577 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.0842 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6278 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.987 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6605 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6274 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0074 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8621 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8768 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0074 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.04 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6788 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8405 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.5112 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.77 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2892 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5322 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8134 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6673 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.768 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.977 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.0976 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.6474 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.6155 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.6395 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8343 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.033 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6803 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2812 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5201 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7666 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6692 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5295 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8162 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0028 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3092 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.179 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3107 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0013 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5131 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1746 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5134 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) -0.0017 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 -1.037509 0.332213 0.341599 2 6 0 0.317578 0.061533 0.346621 3 6 0 -0.644491 2.721388 0.342309 4 6 0 -1.512845 1.646356 0.339394 5 1 0 -1.755910 -0.485132 0.168802 6 1 0 -2.587682 1.814490 0.164820 7 6 0 0.867885 1.026329 -1.458358 8 1 0 1.928637 0.825482 -1.246302 9 1 0 0.352486 0.254097 -2.047627 10 6 0 0.397505 2.326829 -1.460376 11 1 0 1.084171 3.160310 -1.249943 12 1 0 -0.492043 2.588988 -2.051299 13 1 0 -1.025598 3.735915 0.160549 14 1 0 0.673951 -0.962515 0.168071 15 1 0 0.314779 2.679075 0.880526 16 1 0 1.027305 0.709220 0.883712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381866 0.000000 3 C 2.421285 2.828502 0.000000 4 C 1.397469 2.421190 1.381934 0.000000 5 H 1.101822 2.151700 3.398107 2.152074 0.000000 6 H 2.152076 3.398006 2.151733 1.101826 2.445428 7 C 2.711489 2.119344 2.898777 3.047002 3.437509 8 H 3.400407 2.390928 3.569193 3.877121 4.158861 9 H 2.765247 2.402233 3.576770 3.334024 3.147119 10 C 3.047109 2.898826 2.119223 2.711393 3.898531 11 H 3.877199 3.569188 2.390856 3.400374 4.834062 12 H 3.334146 3.576805 2.402109 2.765141 3.997052 13 H 3.408535 3.916610 1.098883 2.153057 4.283768 14 H 2.153027 1.098888 3.916604 3.408465 2.476311 15 H 2.761681 2.671440 1.100758 2.167842 3.847923 16 H 2.167828 1.100762 2.671487 2.761678 3.111890 6 7 8 9 10 6 H 0.000000 7 C 3.898313 0.000000 8 H 4.833895 1.100228 0.000000 9 H 3.996791 1.099644 1.858186 0.000000 10 C 3.437309 1.382954 2.155049 2.154788 0.000000 11 H 4.158761 2.155015 2.482853 3.101248 1.100220 12 H 3.146861 2.154736 3.101236 2.482933 1.099642 13 H 2.476288 3.680760 4.379196 4.347208 2.576460 14 H 4.283691 2.576506 2.602234 2.548098 3.680767 15 H 3.111916 2.916826 3.250191 3.802108 2.368701 16 H 3.847929 2.368811 2.315788 3.042247 2.916857 11 12 13 14 15 11 H 0.000000 12 H 1.858233 0.000000 13 H 2.602294 2.548018 0.000000 14 H 4.379125 4.347219 4.996375 0.000000 15 H 2.315697 3.042150 1.852535 3.727972 0.000000 16 H 3.250164 3.802136 3.728037 1.852484 2.094764 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 1.255488 0.698235 -0.286609 2 6 0 0.384337 1.414084 0.512270 3 6 0 0.383075 -1.414418 0.512272 4 6 0 1.254822 -0.699234 -0.286671 5 1 0 1.843900 1.221968 -1.056991 6 1 0 1.842637 -1.223460 -1.057177 7 6 0 -1.455774 0.692060 -0.252120 8 1 0 -2.000348 1.242296 0.529661 9 1 0 -1.300275 1.241976 -1.191604 10 6 0 -1.456338 -0.690894 -0.252045 11 1 0 -2.001387 -1.240557 0.529795 12 1 0 -1.301307 -1.240957 -1.191518 13 1 0 0.271168 -2.498309 0.370144 14 1 0 0.273245 2.498066 0.370151 15 1 0 0.088898 -1.047395 1.507471 16 1 0 0.089806 1.047368 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764299 3.8580718 2.4540055 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 142.1981020481 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: H:\desktop\1.PhysComp\Day 6\da_ts_opt_freq_am1.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) = 0.111654658697 A.U. after 2 cycles Convg = 0.1228D-08 -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=7.61D-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=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.58D-09 Max=3.85D-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 -- -1.36473 -1.17079 -1.10550 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58399 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165128 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878535 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878538 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 C 4.212144 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895385 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891994 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212120 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891994 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897617 0.000000 0.000000 0.000000 14 H 0.000000 0.897627 0.000000 0.000000 15 H 0.000000 0.000000 0.890066 0.000000 16 H 0.000000 0.000000 0.000000 0.890068 Mulliken atomic charges: 1 1 C -0.165109 2 C -0.169154 3 C -0.169145 4 C -0.165128 5 H 0.121465 6 H 0.121462 7 C -0.212144 8 H 0.104615 9 H 0.108006 10 C -0.212120 11 H 0.104622 12 H 0.108006 13 H 0.102383 14 H 0.102373 15 H 0.109934 16 H 0.109932 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043643 2 C 0.043151 3 C 0.043172 4 C -0.043666 7 C 0.000478 10 C 0.000508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168901 2 C -0.032848 3 C -0.032847 4 C -0.168937 5 H 0.101540 6 H 0.101531 7 C -0.129051 8 H 0.064607 9 H 0.052429 10 C -0.129039 11 H 0.064614 12 H 0.052426 13 H 0.067329 14 H 0.067311 15 H 0.044900 16 H 0.044898 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067361 2 C 0.079360 3 C 0.079382 4 C -0.067406 5 H 0.000000 6 H 0.000000 7 C -0.012015 8 H 0.000000 9 H 0.000000 10 C -0.011999 11 H 0.000000 12 H 0.000000 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= -0.5460 Y= 0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421981020481D+02 E-N=-2.403641333674D+02 KE=-2.140078263757D+01 Exact polarizability: 66.772 0.003 74.364 -8.390 0.004 41.025 Approx polarizability: 55.356 0.003 63.273 -7.299 0.003 28.361 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 --- -956.3525 -0.0354 -0.0147 -0.0032 2.9713 4.5097 Low frequencies --- 4.9882 147.4168 246.6418 ****** 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 -- -956.3525 147.4167 246.6418 Red. masses -- 6.2249 1.9527 4.8562 Frc consts -- 3.3544 0.0250 0.1741 IR Inten -- 5.6141 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 -0.08 0.11 -0.22 0.03 -0.09 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.20 -0.27 -0.02 10 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 13 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 14 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 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 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.4034 389.6283 422.1317 Red. masses -- 2.8224 2.8254 2.0646 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4640 0.0433 2.4955 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -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 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 8 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 9 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 10 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 14 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 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 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 506.0172 629.6360 685.4716 Red. masses -- 3.5548 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8477 0.5520 1.2967 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 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 9 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 10 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 11 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 13 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 14 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 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 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4549 816.7404 876.3582 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2753 0.3661 0.3670 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 -0.02 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 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 0.09 0.42 0.26 10 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.23 0.42 0.13 12 1 0.01 0.01 -0.02 0.04 -0.02 0.04 0.09 -0.42 0.26 13 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 14 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 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 -- 916.1409 923.1837 938.4551 Red. masses -- 1.2156 1.1518 1.0718 Frc consts -- 0.6011 0.5784 0.5561 IR Inten -- 2.3041 29.1927 0.9485 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 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 7 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 8 1 0.28 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 9 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 10 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 11 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 12 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 13 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 14 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 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 -- 984.3061 992.4983 1046.3786 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6382 2.4771 1.3744 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 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 9 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 11 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 14 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 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 -- 1088.4987 1100.6114 1101.1025 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1022 35.2370 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 2 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 3 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 4 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 1 -0.01 -0.21 -0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 6 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 7 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 8 1 0.12 0.04 0.06 -0.31 -0.09 -0.16 -0.27 -0.10 -0.13 9 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 10 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 11 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 12 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 0.31 -0.04 0.08 13 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.39 0.00 -0.01 14 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.02 15 1 -0.37 -0.22 0.02 -0.33 0.05 -0.10 0.25 -0.19 0.15 16 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.11 -0.24 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6509 1208.2733 1267.9732 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0293 1.1076 IR Inten -- 0.0806 0.2401 0.4085 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 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 14 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 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 -- 1353.6594 1370.8319 1393.0644 Red. masses -- 1.1971 1.2485 1.1026 Frc consts -- 1.2924 1.3824 1.2607 IR Inten -- 0.0220 0.4081 0.7253 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 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 8 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 9 1 -0.07 0.38 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 10 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 11 1 0.08 -0.39 -0.16 -0.02 -0.26 -0.17 0.02 -0.17 -0.12 12 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 13 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 14 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 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 -- 1395.6121 1484.0515 1540.5352 Red. masses -- 1.1157 1.8379 3.7945 Frc consts -- 1.2803 2.3848 5.3058 IR Inten -- 0.2986 0.9722 3.6789 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 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 8 1 0.03 0.36 -0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 9 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 10 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 11 1 -0.03 0.36 0.27 0.05 0.04 0.10 0.08 0.11 0.33 12 1 0.16 0.37 -0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 13 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 14 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 15 1 -0.08 -0.17 0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 0.08 -0.17 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.5874 1720.3394 3144.6194 Red. masses -- 6.6515 8.8672 1.0979 Frc consts -- 11.1874 15.4620 6.3964 IR Inten -- 3.8897 0.0624 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 -0.01 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 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 8 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 9 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 10 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 11 1 0.05 -0.03 0.02 -0.13 0.03 0.14 0.25 0.26 -0.34 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 13 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.08 0.01 14 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 15 1 -0.06 0.21 0.09 0.12 -0.17 0.01 -0.05 0.06 0.16 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.2296 3150.7025 3174.1488 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3914 6.3837 6.5810 IR Inten -- 3.0249 0.7690 7.6919 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 -0.04 -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 -0.18 -0.17 0.24 -0.03 -0.03 0.04 6 1 -0.14 0.12 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 -0.02 0.03 0.03 0.08 -0.08 -0.11 0.28 -0.30 -0.40 9 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 11 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 12 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 13 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 14 1 -0.04 0.31 -0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.53 0.14 0.15 -0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6919 3183.5658 3187.1742 Red. masses -- 1.0850 1.0857 1.0507 Frc consts -- 6.4430 6.4834 6.2885 IR Inten -- 12.4170 42.2584 18.2004 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 0.42 0.35 0.31 -0.45 0.05 0.04 -0.06 6 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.05 -0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 -0.01 0.02 -0.01 -0.03 0.05 0.09 0.28 -0.49 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 11 1 0.00 0.01 -0.01 0.05 0.05 -0.07 -0.19 -0.18 0.29 12 1 0.00 -0.02 -0.03 -0.01 0.03 0.05 0.09 -0.28 -0.49 13 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 14 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 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 -- 3195.8825 3197.8658 3198.5291 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3287 6.3561 6.3322 IR Inten -- 1.9556 4.4159 40.9078 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 -0.01 -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 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 8 1 0.14 -0.14 -0.22 0.04 -0.04 -0.06 -0.18 0.18 0.27 9 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 0.06 0.19 -0.34 10 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 11 1 -0.14 -0.14 0.22 0.04 0.04 -0.06 0.18 0.18 -0.27 12 1 0.05 -0.17 -0.29 -0.01 0.03 0.05 -0.06 0.19 0.34 13 1 0.05 0.45 0.07 0.06 0.60 0.09 0.04 0.38 0.05 14 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 -0.04 0.37 -0.05 15 1 0.07 -0.10 -0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.22 16 1 -0.07 -0.10 0.25 0.08 0.13 -0.29 -0.06 -0.09 0.21 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 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 -- 412.37750 467.78321 735.42671 X 0.99964 0.00017 -0.02693 Y -0.00017 1.00000 0.00001 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37643 3.85807 2.45401 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.7 (Joules/Mol) 88.86799 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.10 354.86 391.93 560.59 607.35 (Kelvin) 728.04 905.90 986.24 1049.52 1175.11 1260.88 1318.12 1328.25 1350.23 1416.20 1427.98 1505.50 1566.10 1583.53 1584.24 1684.30 1738.43 1824.33 1947.61 1972.32 2004.31 2007.97 2135.22 2216.48 2430.94 2475.18 4524.40 4531.03 4533.15 4566.89 4567.67 4580.44 4585.63 4598.16 4601.01 4601.96 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.986 Vibration 1 0.617 1.905 2.705 Vibration 2 0.661 1.768 1.754 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 0.207858D-51 -51.682233 -119.002738 Total V=0 0.287329D+14 13.458379 30.989063 Vib (Bot) 0.527454D-64 -64.277816 -148.005140 Vib (Bot) 1 0.137650D+01 0.138776 0.319543 Vib (Bot) 2 0.792569D+00 -0.100963 -0.232476 Vib (Bot) 3 0.708596D+00 -0.149601 -0.344470 Vib (Bot) 4 0.460898D+00 -0.336395 -0.774579 Vib (Bot) 5 0.415280D+00 -0.381659 -0.878802 Vib (Bot) 6 0.323059D+00 -0.490718 -1.129921 Vib (V=0) 0.729115D+01 0.862796 1.986661 Vib (V=0) 1 0.196450D+01 0.293251 0.675236 Vib (V=0) 2 0.143710D+01 0.157488 0.362630 Vib (V=0) 3 0.136724D+01 0.135845 0.312795 Vib (V=0) 4 0.118002D+01 0.071889 0.165531 Vib (V=0) 5 0.114997D+01 0.060686 0.139734 Vib (V=0) 6 0.109529D+01 0.039528 0.091017 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134830D+06 5.129786 11.811769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009879 0.000029521 0.000002358 2 6 0.000017641 -0.000007141 -0.000019964 3 6 -0.000039036 -0.000061829 -0.000021553 4 6 0.000050144 0.000048065 0.000013365 5 1 -0.000007390 -0.000006934 -0.000009329 6 1 -0.000007431 0.000000295 -0.000002914 7 6 -0.000012085 0.000016903 0.000017990 8 1 -0.000008030 0.000005238 0.000000790 9 1 -0.000001995 0.000010530 0.000004544 10 6 0.000000206 -0.000037501 0.000007753 11 1 -0.000002401 -0.000001070 -0.000001346 12 1 0.000005515 -0.000000578 0.000000797 13 1 0.000002059 0.000001489 0.000001355 14 1 -0.000001414 -0.000002472 0.000003850 15 1 -0.000000874 -0.000001329 0.000004876 16 1 -0.000004790 0.000006813 -0.000002573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061829 RMS 0.000017928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071003 RMS 0.000010006 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 --- -0.09596 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06678 0.06758 0.08097 0.10013 0.11566 Eigenvalues --- 0.11661 0.13404 0.15901 0.34581 0.34605 Eigenvalues --- 0.34657 0.34680 0.35461 0.36053 0.36504 Eigenvalues --- 0.36919 0.37148 0.37437 0.46851 0.60900 Eigenvalues --- 0.61206 0.72703 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D42 R14 1 -0.57806 -0.57794 -0.17503 0.17502 0.15644 D24 D3 D25 D6 R2 1 -0.15249 0.15248 -0.14058 0.14057 -0.13473 Angle between quadratic step and forces= 68.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009368 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R2 2.64083 -0.00001 0.00000 0.00002 0.00002 2.64085 R3 2.08214 0.00001 0.00000 0.00004 0.00004 2.08218 R4 4.00498 -0.00002 0.00000 -0.00015 -0.00015 4.00483 R5 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61148 -0.00007 0.00000 -0.00014 -0.00014 2.61134 R8 4.00475 -0.00001 0.00000 0.00008 0.00008 4.00483 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R11 2.08215 0.00001 0.00000 0.00003 0.00003 2.08218 R12 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R13 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R14 2.61340 -0.00004 0.00000 -0.00008 -0.00008 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 A1 2.11502 0.00000 0.00000 0.00004 0.00004 2.11507 A2 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A3 2.06639 0.00000 0.00000 -0.00005 -0.00005 2.06635 A4 1.73388 -0.00001 0.00000 -0.00009 -0.00009 1.73379 A5 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A6 2.11622 -0.00001 0.00000 -0.00007 -0.00007 2.11615 A7 1.77383 0.00001 0.00000 0.00009 0.00009 1.77392 A8 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A9 2.00260 0.00000 0.00000 0.00005 0.00005 2.00265 A10 1.73385 0.00000 0.00000 -0.00006 -0.00006 1.73379 A11 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A12 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A13 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A14 1.55107 0.00000 0.00000 0.00000 0.00000 1.55107 A15 2.00270 0.00000 0.00000 -0.00005 -0.00005 2.00265 A16 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11507 A17 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A18 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A19 1.57389 -0.00001 0.00000 -0.00001 -0.00001 1.57387 A20 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A21 1.91880 0.00000 0.00000 0.00005 0.00005 1.91884 A22 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A23 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A24 2.09461 -0.00001 0.00000 -0.00006 -0.00006 2.09455 A25 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91884 A26 1.57393 0.00000 0.00000 -0.00006 -0.00006 1.57387 A27 1.58578 0.00000 0.00000 0.00000 0.00000 1.58578 A28 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A29 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A30 2.01203 0.00000 0.00000 -0.00003 -0.00003 2.01199 D1 -1.04297 0.00000 0.00000 -0.00012 -0.00012 -1.04308 D2 -2.95108 0.00000 0.00000 -0.00018 -0.00018 -2.95126 D3 0.60437 0.00000 0.00000 -0.00018 -0.00018 0.60419 D4 1.91964 0.00000 0.00000 -0.00024 -0.00024 1.91940 D5 0.01153 0.00000 0.00000 -0.00030 -0.00030 0.01123 D6 -2.71621 -0.00001 0.00000 -0.00030 -0.00030 -2.71651 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 2.96465 0.00000 0.00000 0.00001 0.00001 2.96467 D9 -2.96491 0.00000 0.00000 0.00024 0.00024 -2.96467 D10 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D11 3.03757 -0.00001 0.00000 -0.00004 -0.00004 3.03753 D12 -1.23358 0.00000 0.00000 0.00002 0.00002 -1.23356 D13 0.90479 -0.00001 0.00000 -0.00004 -0.00004 0.90475 D14 -1.09103 0.00000 0.00000 -0.00002 -0.00002 -1.09105 D15 0.92101 0.00000 0.00000 0.00004 0.00004 0.92105 D16 3.05937 0.00000 0.00000 -0.00002 -0.00002 3.05936 D17 0.91686 0.00000 0.00000 0.00004 0.00004 0.91690 D18 2.92890 0.00000 0.00000 0.00010 0.00010 2.92900 D19 -1.21592 0.00000 0.00000 0.00004 0.00004 -1.21588 D20 1.04315 0.00000 0.00000 -0.00006 -0.00006 1.04308 D21 -1.91946 0.00000 0.00000 0.00006 0.00006 -1.91940 D22 2.95131 0.00000 0.00000 -0.00005 -0.00005 2.95126 D23 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01123 D24 -0.60415 0.00000 0.00000 -0.00003 -0.00003 -0.60419 D25 2.71642 0.00000 0.00000 0.00009 0.00009 2.71651 D26 -0.90468 0.00000 0.00000 -0.00007 -0.00007 -0.90475 D27 -3.03745 0.00000 0.00000 -0.00008 -0.00008 -3.03753 D28 1.23360 0.00000 0.00000 -0.00004 -0.00004 1.23356 D29 -3.05923 0.00000 0.00000 -0.00012 -0.00012 -3.05936 D30 1.09118 0.00000 0.00000 -0.00014 -0.00014 1.09105 D31 -0.92095 0.00000 0.00000 -0.00010 -0.00010 -0.92105 D32 1.21596 0.00000 0.00000 -0.00007 -0.00007 1.21588 D33 -0.91681 0.00000 0.00000 -0.00008 -0.00008 -0.91690 D34 -2.92895 0.00000 0.00000 -0.00005 -0.00005 -2.92900 D35 -0.00005 -0.00001 0.00000 0.00005 0.00005 0.00000 D36 1.78563 0.00000 0.00000 -0.00001 -0.00001 1.78562 D37 -1.80081 0.00000 0.00000 0.00004 0.00004 -1.80077 D38 -1.78566 0.00000 0.00000 0.00004 0.00004 -1.78562 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.69676 0.00000 0.00000 0.00003 0.00003 2.69679 D41 1.80074 0.00000 0.00000 0.00004 0.00004 1.80077 D42 -2.69677 0.00000 0.00000 -0.00003 -0.00003 -2.69679 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.380946D-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) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = -0.0001 ! ! R8 R(3,10) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R14 R(7,10) 1.383 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1818 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.646 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3956 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.344 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9979 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2506 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6329 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8698 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7404 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3421 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.9953 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2466 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6372 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8697 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7461 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1848 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3955 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6432 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1771 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8591 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9389 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2751 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9915 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0125 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9424 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1794 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8582 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.989 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0078 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2806 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7577 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.0842 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6278 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.987 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6605 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6274 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0074 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8621 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8768 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0074 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.04 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.6788 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8405 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.5112 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.77 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2892 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5322 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8134 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6673 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.768 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.977 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.0976 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.6474 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6155 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.6395 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8343 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.033 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6803 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2812 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5201 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7666 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6692 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5295 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8162 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0028 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3092 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.179 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3107 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0013 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5131 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1746 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5134 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 10:12:59 2012.